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  • 1
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    Springer
    Journal of automated reasoning 18 (1997), S. 139-162 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; design
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract Running a competition for automated theorem proving (ATP) systems is a difficult and arguable venture. However, the potential benefits of such an event by far outweigh the controversial aspects. The motivations for running the CADE-13 ATP System Competition were to contribute to the evaluation of ATP systems, to stimulate ATP research and system development, and to expose ATP systems to researchers both within and outside the ATP community. This article identifies and discusses the issues that determine the nature of such a competition. Choices and motivated decisions for the CADE-13 competition, with respect to the issues, are given.
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  • 2
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    Journal of automated reasoning 18 (1997), S. 205-210 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; LINUS ; first-order logic ; hyperlinking ; mate saturation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract LINUS is a theorem prover for clause logic based on hyperlinking. The main new feature of the system is the emphasis on the preference for unit clauses, which are generated as a by-product of the hyperlinking method. The mechanism of unit support also motivates a slightly different interpretation of hyperlinking, namely, as mate saturation. Mate saturation can be viewed as a generalization of unit-resulting resolution that is compatible with any set-of-support strategy. We give a survey on the theoretical background and the architecture of the system, and decribe its performance.
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  • 3
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    Journal of automated reasoning 18 (1997), S. 227-236 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; Satchmo ; compilation ; incremental evaluation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract Compiling Satchmo and Functional Satchmo are two variants of the model generator Satchmo, incorporating enhancements in different directions. Compiling Satchmo is based on the observation that Satchmo (like any model generator or theorem prover) can be seen as an interpreter for a program given as a logical theory, and that this interpretation layer can be avoided by compilation of the theory into a directly executable program. Functional Satchmo is an implementation of Satchmo's calculus in a purely functional language supporting lazy evaluation.
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  • 4
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    Journal of automated reasoning 18 (1997), S. 271-286 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; results
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract The CADE-13 ATP System Competition tested 18 ATP systems on 50 theorems, in five competition categories, with a time limit of 300 seconds imposed on each system run. This article records the results of the competition. Some analysis of these results is given, and interesting points are highlighted.
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  • 5
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    Journal of automated reasoning 18 (1997), S. 171-176 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; Barcelona ; data structures and algorithms ; implementation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract Here we describe the equational theorem prover Barcelona, in its version that participated in the CADE-13 ATP System Competition. The system was built on top of our toolkit of data structures and algorithms for automated deduction in first-order logic with equality and was devised mainly to test the performance of this toolkit.
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  • 6
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    Journal of automated reasoning 18 (1997), S. 189-198 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; DISCOUNT ; distributed theorem proving ; reactive planning ; learning
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract The DISCOUNT system is a distributed equational theorem prover based on the teamwork method for knowledge-based distribution. It uses an extended version of unfailing Knuth–Bendix completion that is able to deal with arbitrarily quantified goals. DISCOUNT features many different control strategies that cooperate using the teamwork approach. Competition between multiple strategies, combined with reactive planning, results in an adaptation of the whole system to given problems, and thus in a very high degree of independence from user interaction. Teamwork also provides a suitable framework for the use of control strategies based on learning from previous proof experiences. One of these strategies forms the core of the expert global_learn, which is capable of learning from successful proofs of several problems. This expert, running sequentially, was one of the entrants in the competition (DISCOUNT/GL), while a distributed DISCOUNT system running on two workstations was another en trant.
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  • 7
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    Journal of automated reasoning 18 (1997), S. 247-252 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; SPASS ; sorts ; superposition
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract This article describes SPASS, Version 0.49, as it was entered in the system competition at CADE-13. SPASS is an automated theorem prover for full first-order logic with equality. It is based on the superposition calculus originally developed by Bachmair and Ganzinger, extended by the sort techniques due to Weidenbach and an inference rule for case analysis.
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  • 8
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    Journal of automated reasoning 18 (1997), S. 259-264 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; Violet ; resolution ; locking ; term rewriting ; Knuth–Bendix completion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract Violet is an easy-to-use theorem prover based on locking resolution, with integrated equality extensions that use term rewriting and Knuth–Bendix completion. Violet participated in the CADE-13 ATP System Competition.
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  • 9
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    Journal of automated reasoning 18 (1997), S. 237-246 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; SETHEO ; E-SETHEO ; first-order logic ; model elimination ; equality
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract The model elimination theorem prover SETHEO (version V3.3) and its equational extension E-SETHEO are presented. SETHEO employs sophisticated mechanisms of subgoal selection, elaborate iterative deepening techniques, and local failure caching methods. Its equational counterpart E-SETHEO transforms formulae containing equality (using a variant of Brand's modification method) and processes the output with the standard SETHEO system. This article gives an overview of the theoretical background, the system architecture, and the performance of both systems.
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  • 10
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    Journal of automated reasoning 18 (1997), S. 265-270 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; Waldmeister ; unfailing Knuth–Bendix completion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract Waldmeister is a high-performance theorem prover for unit equational first-order logic. In the making of Waldmeister, we have applied an engineering approach, identifying the critical points with respect to efficiency in time and space. Our logical three-level system model consists of the basic operations on the lowest level, where we put great stress on efficient data structures and algorithms. For the middle level, where the inference steps are aggregated into an inference machine, flexible adjustment has proven essential during experimental evaluation. The top level holds control strategy and reduction ordering. Although at this level only standard strategies are employed, really large proof tasks have been managed in reasonable time.
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  • 11
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    Journal of automated reasoning 18 (1997), S. 105-134 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; Gentzen system ; natural deduction ; unification algorithm
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract A natural deduction system was adapted from Gentzen system. It enables valid wffs to be deduced in a very ‘natural’ way. One need not transform a formula into other normal forms. Robinson’s unification algorithm is used to handle clausal formulas. Algorithms for eliminating and introducing quantifiers without Skolemization are presented, and unification theorems for them are proved. A natural deduction automated theorem prover based on the algorithms was implemented. The rules for quantifiers are controlled by the algorithms. The Andrews challenge and the halting problem were proved by the system.
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  • 12
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    Journal of automated reasoning 18 (1997), S. 163-169 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; procedures
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract This article describes the practical procedures that were used to run the CADE-13 ATP System Competition. The article describes the hardware and software environments, the system installation, the soundness testing performed, the preparation of problems for the competition, the choice of the number of problems and the time limit, and the execution of the systems.
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  • 13
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    Journal of automated reasoning 18 (1997), S. 199-204 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; Gandalf ; resolution ; subsumption
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract We give a brief overview of the first-order classical logic component in the Gandalf family of resolution-based automated theorem provers for classical and intuitionistic logics. The main strength of the described version is a sophisticated algorithm for nonunit subsumption.
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  • 14
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    Journal of automated reasoning 18 (1997), S. 221-226 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; RRTP ; replacement ; instance based theorem prover ; propositional calculus decision procedure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract The Replacement Rule Theorem Prover (RRTP) is an instance-based, refutational, first-order clausal theorem prover. The prover is motivated by the idea of selectively replacing predicates by their definitions, and operates by selecting relevant instances of the input clauses. The relevant instances are grounded, if necessary, and tested for unsatisfiability by using a fast propositional calculus decision procedure.
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  • 15
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    Journal of automated reasoning 18 (1997), S. 253-258 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; SPTHEO ; parallel search ; static partitioning with slackness
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract SPTHEO v3.3 is a parallelization of the sequential first-order theorem prover SETHEO v3.3. The parallelization is based on the SPS-model (Static Partitioning with Slackness) for parallel search, an approach that minimizes the processor-to-processor communication. This model allows efficient computations on hardware with weak communication performance, such as workstation networks. SPTHEO offers the utilization of both OR- and independent-AND parallelism. In this article, a detailed description and evaluation of the OR-parallel part used in the CADE-13 ATP System Competition are given.
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  • 16
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    Journal of automated reasoning 18 (1997), S. 287-296 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; conclusions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract The CADE-13 ATP System Competition was the first large-scale controlled competition for first-order ATP systems. Many people have commented on various aspects of the competition, including some suggestions for future improvement. These comments, and some discussion of them, are contained in this article. An overview of the major issues that will affect future competitions is given.
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  • 17
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    Journal of automated reasoning 18 (1997), S. 183-188 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; CLIN-S ; semantics ; hyper-linking ; resolution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract CLIN-S is an instance-based, clause-form first-order theorem prover. CLIN-S employs three inference procedures: semantic hyper-linking, which uses semantics to guide the proof search and performs well on non-Horn parts of the proofs involving small literals, rough resolution, which removes large literals in the proofs, and UR resolution, which proves the Horn parts of the proofs. A semantic structure for the input clauses is given as input. During the search for the proof, ground instances of the input clauses are generated and new semantic structures are built based on the input semantics and a model of the ground clause set. A proof is found if the ground clause set is unsatisfiable. In this article, we describe the system architecture and major inference rules used in CLIN-S.
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  • 18
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    Journal of automated reasoning 18 (1997), S. 177-182 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; CLIN-E ; hyper-linking ; smallest instance first hyper-linking
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract Hyper-linking is an instance-based automated theorem proving strategy that uses unification to generate instances of the input clauses. Lee implemented hyper-linking in the automated theorem prover CLIN, which uses a breadth-first strategy for generating instances of clauses via the hyper-link operation. In attempting to add equality support to CLIN, a number of inefficiencies with Lee's breadth-first strategy for generating instances were encountered. An alternative depth-first strategy, referred to as smallest-instance-first hyper-linking, for generating instances via the hyper-link operation was developed to address these inefficiencies. Smallest-instance-first hyper-linking is implemented in the automated theorem prover CLIN-E.
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  • 19
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    Journal of automated reasoning 18 (1997), S. 211-220 
    ISSN: 1573-0670
    Keywords: automated theorem proving ; competition ; Otter ; automated reasoning ; equational deduction ; paramodulation ; resolution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract This article discusses the two incarnations of Otter entered in the CADE-13 Automated Theorem Proving System Competition. Also presented are some historical background, a summary of applications that have led to new results in mathematics and logic, and a general discussion of Otter.
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  • 20
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Much of the information accumulated on the fire resistance of ‘dividing’ elements can be utilized in the design of buildings for fire safety, if the fire tolerance values are converted into fire resistance. Three methods of conversion, one based on the concept of equal temperature-time areas, the second on the concept of equal maximum temperatures, and the third, Law method, are critically examined and handy conversion tools presented. In the case of the ‘key’ elements of buildings, basing the fire safety design on fire resistance information is not recommended.
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  • 21
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    Fire and Materials 21 (1997), S. 7-16 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The modelling of the spread of fire and its extinguishment still represents a significant challenge. As part of a combined experimental and computational study of fires we have developed a general Computational Fluid Dynamics (CFD) model of fire spread and extinguishment. The primary objective was to produce a flexible computational tool which can be used by engineers and scientists for design or research purposes. The present paper deals with the description and validation of a solid pyrolysis model which has been applied, as a sub-model, in this general computer fire code. The pyrolysis model has been formulated using the heat-balance integral method. The model can be applied to slabs of char forming solids, such as wood, as well as non-charring thermoplastic materials, such as PMMA. Results are compared with analytical solutions, numerical simulations and experimental data. In all cases the integral model performs well. © 1997 by John Wiley & Sons, Ltd.
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  • 22
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    Fire and Materials 21 (1997), S. 17-22 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: An investigation of cone calorimeter test procedures was performed using two types of mattress composites with various specimen preparations and equipment configurations. The objective was to discover suitable procedures for testing mattress composites. Concurrent with this work a much larger and more sophisticated project known as CBUF was underway in Europe. One of CBUF's secondary objectives was to provide an appropriate test protocol for testing upholstered furniture composites, including mattresses. Most of the CBUF protocol was available at the time of this study and a modified form of the specimen preparation technique was used in this investigation. Preliminary tests found unacceptable test performance with some configurations. Subsequent testing examined variations of the established test protocols and other test procedures. The data sample was small, but observations of the data indicate trends that might be attributable to the use of the different procedures. Significantly it was determined that the edge frame used to hold specimens in place during the test does affect the test results. A modified CBUF protocol proved to be the best procedure, but it requires extensive experience with the CBUF specimen preparation method in order to be able to produce satisfactory specimens. © 1997 by John Wiley & Sons, Ltd.
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  • 23
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    Fire and Materials 21 (1997), S. 1-6 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The effect of melting behaviour on upward flame spread of thermoplastic materials when subjected to small ignition sources and considered to suffer no external flux was studied using large-scale tests. For moderate fire conditions the cone calorimeter was utilized, with the sample set in a vertical orientation to study the melting behaviour of the specimens. Under these conditions the results indicate that the melting behaviour significantly affects upward flame spread behaviour. A pool of the melt which formed at the base of the vertically oriented sample tested creates a pool fire which then controls the fire growth and flame spread. In contrast, it was found that some thermoplastic materials which have higher glass transition temperatures or undergo a special pyrolysis process such as depolymerization, intumescing or charring do not experience significant melting behaviour when exposed to the same thermal insult. As a result, they behave very differently in terms of upward flame spread. The study also indicates that the melting behaviour of thermoplastic materials is an important characteristic in fires which should be taken into account in the development of modelling, in particular for upward flame spread models. © 1997 by John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 51-51 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 25
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    Fire and Materials 21 (1997), S. 33-39 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A series of 37 cigarettes were analysed to develop a model, based on cigarette physical properties, to predict the ignition propensity of the cigarettes towards cellulosic fabrics. The properties used were: cigarette circumference (in mm), tobacco packing density (in g cm-2), paper permeability (in CORESTA units) and the presence or absence of citrate additives in the paper (used independent of concentration, although typical additions range from 0.5 to 0.8 wt%). Two empirical models were developed, one for low and medium paper permeabilities, and one for very high paper permeabilities (above 50 CORESTA units). The latter exceed the paper permeability of most commercial cigarettes, and have medium to high ignition propensities. Thus, they are probably only of interest from the point of view of a mathematical curiosity. The former model, however, addresses cigarettes in the range where commercial cigarettes are potentially viable. The resulting ignition propensities exhibited cover the entire feasible range, from 0% to 100%. Both models predicted the ignition propensities of the tested cigarettes quite well, within an error range which did not exceed 30% for any cigarette. Physical rationales are presented for the effects of the variables used. However, the rationale for the discontinuity in ignition propensity found for the cigarettes with extremely high paper permeability is less clear. One explanation is that there is probably excess oxygen present so that a fuel/oxygen mixture is obtained with a ratio which is less than the lower flammability limits and is too lean to support combustion. However, further analysis of this issue is warranted. The empirical model for low and medium paper permeability cigarettes is potentially useful for developing cigarettes with lower ignition propensity, since it is a practical way of combining the individual properties that most heavily affect cigarette ignition propensity. © 1997 by John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 53-65 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Fire hazard assessments must be primarily driven by life safety variables. Concern is often highly focused on toxicity issues, since fire deaths, in the majority of cases, are found (in whole or in part) to be due to toxic gas inhalation. Procedures have recently been published by ISO, wherein the toxicity assessment of fire products is focused primarily on bench-scale testing for toxic potency (the ‘per-gram toxicity’). Yet hazards of products with regards to fire toxicity may be determined much more by their differences in burning rates than by any differences in toxic potency. Burning rates are not assessed in the pertinent standards (ISO 13344 and ISO TR 9122). For most product categories, techniques for predicting full-scale burning rates from bench-scale data are not yet in hand. Thus, today the best means of comparing actual, full-scale toxic fire hazards is the full-scale fire test, equipped with additional gas measuring instrumentation. Such an approach is not among the recommended methods of the international standards, yet it is the only one with innate validity. In the present work, a series of sandwich panel products were tested in a full-scale room configuration. Bench-scale comparison was made to the ISO 5660 Cone Calorimeter and the DIN 53436 tube furnace. The toxic gases were quantified in all cases by chemical analysis. The product which showed the best performance in the full-scale tests (rock wool insulated sandwich panel) did not achieve a good fire toxicity performance due to minimization of toxic potency. Instead, the successful performance was attributed wholly to reduction of burning rate. Bench-scale measurements of toxic potency were shown to lack relevance to reality in such cases where even the full-scale toxic potency is not a determining factor. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 179-185 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Zinc hydroxystannate (ZHS), at levels of 2-5 phr, and the hydrated fillers, magnesium hydroxide (MH) and alumina trihydrate (ATH), at levels of 20-50 phr, are effective flame retardants and smoke suppressants for flexible PVC. Novel ZHS-coated hydrated fillers are found to exhibit markedly improved fire-retardant properties, particularly with regard to increasing LOI values, reducing heat release rates and suppressing smoke generation, when compared with conventional uncoated forms. The ZHS coating appears to change the filler particle morphology and there is evidence that the coating is largely retained on the filler surface after melt processing into the PVC. The improved dispersion of the active tin compound in the polymer matrix leads to enhanced fire retardancy and this, in turn, allows significant reductions to be made in overall filler loading, with no loss in flame-retardant or smoke-suppressant performance. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 95-105 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In the EC-sponsored CBUF (Combustion Behaviour of Upholstered Furniture) study three different models were developed for using Cone Calorimeter results to predict full-scale furniture burning. Model I is a correlation-based approach and has the most comprehensive coverage of styles and furniture types. Model II is based on area-convolution. It has been developed, so far, for several of the common upholstered furniture styles. Model III is based on an extension of a thermal flame spread model and is here developed only for mattresses. Models II and III offer the prediction of the burning item's time history, while Model I computes the peak HRR, the time to peak, and several other primary characteristics. The predictability of all three models is good. At present, the models presented do not consider furniture with plastic frames, and only a limited predictability is offered for office-type furnitures items which contain a hard-plastic shell. The models offer a very significant improvement over the existing state of the art. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 277-282 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A correlation has been developed between closed-cup flash points and normal boiling points for silicone compounds. In addition, a more general correlation has been developed between these two properties for the general organic compounds, including silicone compounds. The closed-cup flash points can be predicted using empirical equations. The standard errors of estimate are 11.06 and 11.66°C for silicone compounds and general organic compounds (including silicone compounds), respectively. © 1997 John Wiley & Sons, Ltd.
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    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The incorporation of two brominated compounds/antimony trioxide blends into a PP-PE copolymer were studied. Both brominated trimethylphenyl indane (FR 1808) and poly(pentabromobenzyl acrylate) (FR 1025) confer good flame retardancy at 40% loading. A comparison was made with the incorporation of magnesium hydroxide at higher loadings (up to 64%) in the same copolymer. The mineral filler improves both fire resistance and stiffness of the copolymer, nevertheless the high loading causes a dramatic decrease in impact resistance. Moreover, the necessary surface treatment of the filler significantly lowers the maximal tensile strength. In order to maximize both fire resistance and mechanical properties, we combined each brominated flame-retardant system (20% in weight) with magnesium hydroxide or talc (20% in weight). Talc is used as reference. These composites show interesting fire-retardant properties in comparison with the copolymers containing only 40% of the brominated flame-retardant systems. In addition, the mechanical properties are on the whole improved. © 1997 John Wiley & Sons, Ltd.
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  • 31
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    Fire and Materials 21 (1997), S. 271-276 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Results are presented of a project to evaluate the combustibility and surface flammability of building interior finish materials commonly used in Taiwan. The project was conducted at the Fire Laboratory of the Architecture and Building Research Institute in Taipei. Eighteen different wall-covering materials were tested according to Chinese National Standard (CNS) 6532, which is equivalent to Japanese Industry Standard (JIS) 1321, and according to ASTM E 1354-92 (Cone calorimeter). A comparison of test results is presented, and a qualitative relationship is developed between the performance in the two methods. The classification system for degrees of combustibility developed in Canada by Richardson and Brooks was hereby used to group materials based in performance in the ASTM test method. © 1997 John Wiley & Sons, Ltd.
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  • 32
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    Fire and Materials 2 (1978), S. 184-184 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
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  • 33
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    Fire and Materials 2 (1978), S. 173-176 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Various celloulosic materials were evaluated for ignitability and flash-fire propensity, using screening test methods developed at the University of San Francisco. Time to ignition, using radiation from a high-temperature radiant source without a pilot flame, appeared to be primarily a function of heat flux and material density, rather than of type of wood or celloulosic board. At heat flux levels from 5.8 to 10.5 W cm-2, time to ignition was shortest for cellulose fiberboard with a density of 0.2225 g ml-1, followed by western red cedar at 0.314 g ml-1, eastern white pine at 0.348 g ml-1, southern yellow pine at 0.422 g ml-1, Douglas fir at 0.565 g ml -1, and longest for hardboard at 0.878 g ml-1. For the cotton and rayon woven-pile upholstery fabrics, time to ignition appeared to increase with increasing fabric weight.For Cellulose insulation treated with boron-containing additives, flash-fire magnitude decreased with increasing additive content. Flash-fire magnitude decreased more that could be accounted for by decreasing weight loss alone, indication reduction in the combustibility of the volatiles produced. Reduction in flash-fire propensity of cotton bating by treatment with boron-containing additives was also observed.
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  • 34
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    Notes: The Australian Children's Nightwear Standards have been accepted as the basis of legislation in all States of Australia and by the Commonwealth Government. The standards are based on the philosophy that garment design as well as combustion characteristics of the material is an important consideration in assessing the fire hazard of nightwear. Using this approach a classification system has been devised which place children's nightwear into three categories of potential fire hazard. If a garment cannot be classified then it cannot be legally sold in Australia. The combustion characteristics tested are ease of ignition, rate of flame propagation and surface burn properties. For classification all materials used for children's nightwear must pass the latter test. The design of the standard test methods, criteria for classification and the concepts of safe design were developed by collection data from burns accidents and burnt clothing from accident victims from the burns research unit of a large children's hospital and by the study of the burning behavior of clothing on a manikin. The combustion criteria are not so stringent as to require the use of inherently flame resist materials or the use of flame retardant finishes. This approach in combination with safe design criterial enable commercially available textiles to meet the legislative requirements for children's nightwear. This mean that the nightwear standards are inexpensive to attain and do not require a sophisticated textile technology. A consumer labeling system has been designed to describe the three categories but yet there is no evidence to suggest that this had had any effect in reducing the number of burns accidents - consumers apparently regrading safe nightwear as a low priority. An inconsistent aspect of the calssification system is the incorporation into the standards in 1977 of criteria to prevent the classification of cotton flannelette nightdresses and the incorporation of arbitrary requirements for other nightdress containing cotton. These inconsistencies have been caused fundamentally by a problem which continues to bedevil the writing of good standards in Australia - that is, the lack of nationwide statistics on burns accidents.
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  • 35
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    Fire and Materials 2 (1978), S. 177-183 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A Collaborative Programme of work was carried out by two laboratories to asscess a procedure for identifying paint systems which possess poor ‘in service’ lives by virtue of being repeatedly washed. The small scale surface spread of flame apparatus as described in BS 476 part 7 was used to measure any change in the surface spread of flame characteristic of eight coating system, applied to two substrates, as a result of washing the coated surfaces. The results indicate that both laboratories ranked the paints in the same order and the reproducibility of the proposed washing procedure was good. The most consistent results were obtained when the coating systems were applied to standard hardboard. It is suggested that flame retardant coating system having poor resistance to washing would be identified if a limit of changes of average spread of flame were set at 75 mm. This investigation was carried out in support of the activities of BSI committee PVC/12, Fire Retardant Paints.
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    Fire and Materials 2 (1978), S. iii 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
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  • 37
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    Notes: Silica gel combined with potassium carbonate is an effective fire retardant for a wide variety of common polymers (at mass fraction of only 10% total additive) such as polypropylene, nylon, polymethylmethacrylate, poly(vinyl alcohol), cellulose, and to a lesser extent polystyrene and styrene-acrylonitrile. The peak heat release rate is reduced by up to 68% without significantly increasing the smoke or carbon monoxide levels during the combustion. © 1997 by John Wiley & Sons, Ltd.
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  • 38
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    Fire and Materials 21 (1997), S. 41-49 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Flame-retarded epoxy composites and phenolic composites containing fiberglass, aramid (Kevlar® 49), and graphite fiber-reinforcements were tested using the NASA upward flame propagation test, the controlled-atmosphere cone calorimeter test, and the liquid oxygen (LOX) mechanical impact test. The upward flame propagation test showed that phenolic/graphite had the highest flame resistance and epoxy/graphite had the lowest flame resistance. The controlled-atmosphere cone calorimeter was used to investigate the effect of oxygen concentration and fiber reinforcement on the burning behavior of composites. The LOX mechanical impact test showed that epoxy/fiberglass had the lowest ignition resistance and phenolic/aramid had the highest ignition resistance in LOX. The composites containing epoxy resin and/or aramid fiber reinforcement reacted very violently in LOX upon mechanical impact. © 1997 by John Wiley & Sons, Ltd.
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  • 39
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    Fire and Materials 21 (1997), S. 75-83 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Melamine and its salts added to polyamide 6 (PA-6, nylon 6) improve its fire retardancy as measured by oxygen index and UL94 tests. The mechanism of the fire-retardant action of the additives was studied using thermogravimetry, kinetics of thermal decomposition and characterization of solid residues and evolved high-boiling products. It was found that melamine, melamine oxalate, melamine phthalate and melamine cyanurate facilitate thermal decomposition of PA-6 with increasing evolution of oligomeric chain fragments instead of caprolactam, which is the principal product evolved from the nonfire-retarded PA-6. These additives promote non-combustible flow dripping and help extinguishment of the flame. The observed increase in solid residue from the thermal decomposition of the formulations or the endothermic cooling due to melamine evaporation might give an additional but less important contribution to fire retardancy. In the case of dimelamine phosphate and melamine pyrophosphate, PA-6 reacts with liberated phosphoric acids producing phosphoric esters which give char upon further thermal decomposition. The fire-retardant effect of these two salts is mostly attributed to polymer mass retention and intumescent layer protection mechanisms. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 107-114 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The National Building Code of Canada provides architects, engineers and builders with a simple, practical calculation method for assigning fire-resistance ratings to wood-frame and steel-frame wall, floor and roof-ceiling assemblies. It was originally devised in the early 1960s and is commonly known as the Component Additive Method (CAM). A collaborative industry-government research program was carried out recently at the National Research Council Canada to develop new fire-resistance ratings for gypsum-board protected walls. Forintek Canada Corp. and the Canadian Wood Council participated in that program on behalf of Canada's wood industry. As part of the research program, a number of full-size fire-endurance tests were carried out on wood-frame and steel-frame walls. The results of those fire tests have allowed us to revisit those sections of the Component Additive Method which are applicable to light-frame walls lined with gypsum board. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 115-121 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Tests were conducted on two fabrics intended for use in protective clothing: an aramid (used extensively in firefighter gear) and a modified viscose cellulosic fabric. Both were exposed to very high heat (temperatures above 400°C) and their performance as thermal insulators was assessed by the temperature transmitted through the fabric, both in their dry state and after being exposed to a water spray. Both fabrics performed satisfactorily, but the modified viscose fabric improved its thermal insulation properties when damp, while the aramid fabric remained unaffected (or perhaps negatively affected) by the water spray. Overall, the modified viscose fabric seemed a better thermal insulator than the aramid. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 123-141 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The present study investigates the validity of a test method for smoldering cigarette ignition propensity of upholstery fabrics based on using ‘cotton duck’ fabrics, and proposed by NIST. A comparison was made between the ignition propensity of cigarettes as assessed by (1) a set of 500 upholstery fabrics (chosen at random among typical upholstery fabrics) and (2) a test method proposed by NIST (NIST 851), and based on ‘cotton duck’ fabrics. The set of 500 fabrics can be assumed to be a representative cross-section of the upholstery fabrics available in the early 1990s, while the ‘cotton duck’ fabrics are not typical upholstery fabrics, and it was unclear whether they would behave similarity or differently from upholstery fabrics. Of the 500 fabrics tested, only 145 fabrics were ignitable by cigarettes, all of them predominantly (or completely) cellulosic. This study found that the overall results obtained from the 500-upholstery fabric study correlate well with those of the ‘cotton duck’ study. Therefore, the ‘cotton ducks’ can be considered, as a whole, to behave similarly to the majority (estimated at perhaps 80%) of the upholstery fabrics available at the time of the study, and the test is valid. In this study it was also found that the ‘cotton duck’ test method correlated well with an earlier cigarette ignition test method, shown to be a good predictor of full-scale upholstered furniture cigarette ignition results, when using a set of five cigarettes. Finally, a fabric density threshold was found, above which the percentage of ignitions of cellulosic fabrics, the percentage of cellulosic fabrics that are ignitable and the flame spread rate of fabrics in a flaming ignition test are all unaffected. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 187-189 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The fire standard for aircraft interior panels has been compared to the corresponding marine standard with respect to smoke emission and heat release rate. This has been performed by testing an aircraft panel approved by the Federal Aviation Administration according to one of the International Maritime Organization standards for High-Speed Craft, according to the full-scale room fire test, ISO 9705. The test showed that even if the panel met the strict requirements of the Federal Aviation Administration it did not fulfil the apparently even stricter requirements of the International Maritime Organization. The panel failed on several accounts, including smoke production, heat release and structural integrity. © 1997 John Wiley & Sons, Ltd.
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  • 44
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    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The fire response of a potassium aluminosilicate (Geopolymer) matrix carbon fiber composite was measured and the results compared to organic matrix composites being used for transportation, military, and infrastructure applications. At irradiance levels of 50 kWm-2 typical of the heat flux in a well-developed fire, glass- or carbon-reinforced polyester, vinylester, epoxy, bismaleimde, cyanate ester, polyimide, phenolic, and engineering thermoplastic laminates ignited readily and released appreciable heat and smoke, while carbon-fiber reinforced Geopolymer composites did not ignite, burn, or release any smoke even after extended heat flux exposure. The Geopolymer matrix carbon fiber composite retains 67% of its original flexural strength after a simulated large fire exposure. © 1997 US Government
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  • 45
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    Fire and Materials 21 (1997), S. 191-194 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The study presented here was designed to provide information on the nature of fibres subjected to the action of raised temperature and on the possibility of determination of the incinerated material. X-ray powder diffraction was used as the most reliable method of identifying the composition of crystalline substances. The subject of study was natural and synthetic fibres, the most frequently used in Poland in recent years; for the simulation of phenomena caused by the action of raised temperature the fibres were incinerated in a muffle furnace. The samples of analyzed incinerated fibres were of different chemical species, and those differences were more evident for natural fibres, where from five to seven chemical species or minerals were detected. In specific forensic cases related to incinerated fibres FTIR, SEM/EDX, polarized light microscope and X-ray powder diffraction techniques should be used simultaneously to give full results. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 205-211 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The contrast attenuation coefficient characterizes smoke production properties of a material. These properties are closely connected with a contrast of luminance of a scene observed in a smoky medium, the range of visibility, and mass concentration in an environment volume. The range of visibility determines a person's chances of moving about in a fire zone. This paper presents considerations on conditions of visibility in smoky compartments, a method of the contrast attenuation measurement and test results for some materials. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 161-168 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A mathematical and computational model simulating the coupled heat and mass transfer and related processes in porous media exposed to elevated temperatures has been developed. Taking into account the conservation of mass, momentum and energy, and including the effects of evaporation and dehydration processes on the transport phenomena, a set of three coupled nonlinear differential equations is obtained. Siliceous aggregate concrete slabs subjected to the ASTM E119 standard fire exposure are modeled and validated against test data. Output depicts the coupled relationships between the material's temperature, moisture content, and pore pressure histories and distributions. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 235-244 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Application of zone model for studying atrium smoke-filling process was evaluated. The fire zone model FIRST was selected as the fire simulator. Studies were focused on the plume model, the geometry of the atria and the heat release rate of fires. Six plume models reported in the literature were reviewed. Their expressions on the velocity, temperature and mass flow were compared. Three halls of same volume but different shapes were taken as the samples. A small volume of 2000 m3 was used because a zone model should work in halls of this size. Numerical simulations of the fire environment in the atrium buildings with those six plume models were carried out using the zone model FIRST. A total number of 108 simulations were performed with nine sets of fires. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 169-177 
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    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: Dust explosion hazard exists in plants and facilities handling combustible dusts. The minimum ignition temperature of dust clouds is an important parameter requiring special attention to designing the explosion preventive measures. This paper presents a model developed for determining the minimum ignition temperature for an organic dust cloud, polyethylene, simulating the conditions in the Godbert-Greenwald furnace. The model correlates the particle size, as well as the dust concentration with the minimum ignition temperature. It is based on the two-stage oxidation mechanism involving devolatilization/decomposition of the solid particle and homogeneous oxidation of volatile combustible products. In the case of polyethylene, the main combustible gas responsible for ignition and flame propagation has been confirmed to be butylene. The results of the computations were compared with the experimental values and those predicted by Mitsui and Tanaka. The predicted values by the model developed are in close agreement with the experimental data which confirm the proposed ignition mechanism. The model can be used for the prediction of minimum ignition temperature of organic dusts having an autoignition mechanism similar to polyethylene dust. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 21 (1997), S. 195-195 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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    Fire and Materials 21 (1997), S. 199-204 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Small amounts of polytetrafluoroethylene (PTFE) are shown to modify the combustion behaviour of Acrylonitrile-Butadiene-Styrene terpolymers (ABS) fire retarded with a bromine/antimony synergistic system. PTFE makes ignition more difficult and decreases the rate of flame propagation in the early stage of combustion. The action of PTFE is shown to occur in the condensed phase by accumulation of fluorine in the residue of combustion and by reaction of PTFE with Sb2O3 to give volatile moieties. A catalytic action of fluorinated species formed in the presence of PTFE is suggested to take place on reactions of the bromine/antimony system increasing its effectiveness. © 1997 John Wiley & Sons Ltd.
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    Fire and Materials 21 (1997), S. 229-234 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper extends earlier work which explored the possibility of undertaking a life cycle analysis of flame-retardant cotton and polyester textiles and consequently enabled semi-quantitative estimations of their relative environmental impacts to be made. This model is extended to undertake full environmental audits of a range of flame-retardant textiles and requires full consideration of each stage from fibre/raw material production to eventual disposal. The need for comprehensive data at all stages, however, demonstrates that comparisons between competing products are neither simple nor, at present, possible. Thus an environmental rank value is given to each stage in the manufacturing process and product life of each flame retardant fibre and derived textile. Summation of rank values enables an overall environmental index to be defined which may be used to compare the environmental impact of each generic type of currently available flame retardant, single fibre-containing textile. The results show that each of the eleven generic fibres analysed yield environmental index values within a range 32-51% where 100% denotes the worst environmental position possible. This relatively low range of values suggests that current production and processes which attempt to maximize economic viability also tend to reduce environmental impact. © 1997 John Wiley & Sons Ltd.
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    Fire and Materials 21 (1997), S. 219-228 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In accordance with the Montreal Protocol, production of all Halon fire suppressants ceased on 1 January 1994. FAR/JAR regulations require Halon 1211 or equivalent hand extinguishers to be installed on transport category aircraft. Although there is a Halon ’bank‘, a replacement agent will have to be found. The Aviation Authorities require that ’no loss of safety‘ should occur if a replacement agent is used. One proven benefit provided by Halon 1211 is the ability to extinguish hidden fires by a total flooding effect. Therefore, it is necessary to quantify the hidden fire-extinguishing ability exhibited by Halon 1211. Following an invitation for competitive tenders to develop a standard hidden fire test protocol, the Civil Aviation Authority (CAA) awarded a contract to Kidde International Research. After some range-finding work, a suitable test fixture was devised. This test fixture comprised arrays of four fires in two of five locations to establish in which regions an extinguishing concentration had been attained. A matrix of 10 tests ensured that each fire location was adequately represented. Tests have been carried out with hand extinguishers from four manufacturers. Results varied from 45% extinguishment to 60%, depending on the quantity of Halon contained in the extinguisher, and the discharge rate (a faster discharge rate creates more turbulence, aiding mixing and dispersion). In addition, tests were carried out using under- and over-filled extinguishers to examine the sensitivity of the test method. With the exception of one hand extinguisher, all results could be correlated to the mass and mass flow rate of agent used. This device extinguished a significantly higher percentage of fires than would be expected, based on its mass/mass flow rate characteristics. Limited testing was carried out with six Halon replacements: FM-200, FE-25, CEA-4.10, CEA-6.14, FE-36 and Triodide, using apparatus designed to give a constant discharge time (10±1 s). The results obtained appeared to be similar to Halon 1211 (50±5% extinguishment), provided the quantity of agent is scaled according to its n-heptane cupburner concentration. The two exceptions are agents with markedly different volatilities to Halon 1211 (b.p.-4°C): FE-25, b.p. -49° C, (65% extinguishment) and CEA-6.14, b.p.+58°C (35% extinguishment). Implications for the size and weight of a hand extinguisher, based on the results of these tests, are for the physically acting agents, a weight penalty of 1.4 to 2.6, and a volume penalty of 1.9 to 2.9. If Triodide is considered, there is a weight penalty of 1.06, and no volume penalty. However, it should be borne in mind that any hand extinguisher, before it is evaluated against hidden files, will have had to have passed the traditional ratings (currently UL 5B:C, BS 3A:34B) to be approved for aviation use. © 1997 John Wiley & Sons Ltd.
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    Fire and Materials 21 (1997), S. 253-257 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The theoretical bases for calculation of heat release rate during burning of conveyor belts in the fire-testing gallery has been presented. Taking as an example the results of measurements of oxygen, carbon dioxide and monoxide content in the products of combustion of conveyor belts during the testing of their flammability in the full-scale fire gallery, the possibility has been demonstrated for using the calculations of heat release rate in an assessment of conveyor belt flammability. The total quantity of heat released during the belt fire in the experimental gallery can provide the basis to develop a new method of testing as well as the criteria for assessment of fire resistance of the conveyor belts using oxygen consumption calorimetry. © 1997 John Wiley & Sons, Ltd.
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  • 56
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    Fire and Materials 21 (1997), S. 259-264 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper reports an analysis of data from a study conducted by the cigarette industry to determine whether the fabrics used in a measurement method for cigarette ignition propensity reasonably represent the ignition behaviour of actual upholstery fabrics. A ‘consistency score’ is defined to evaluate objectively the relative agreement of ignition test results on various test fabrics compared with the cotton duck fabrics used in the measurement method. Particular attention is paid to those cases where the cigarettes show statistically significant differences by the chi-squared test. This analysis finds that the aggregated set of 79 industry fabrics ranks the four test cigarettes in the same order as do the three cotton duck fabrics in the measurement method. Thus, to the extent that the industry set is representative of those fabrics used in upholstery, it would be proper to use the three test fabrics as surrogates for the purpose of determining the relative ignition propensity of a cigarette. The analysis does identify six to ten fabrics that would be expected to show persistent reversals compared to the aggregate ordering; however, three-fourths of the fabrics rank the cigarettes consistently with the cotton duck fabrics. © 1997 John Wiley & Sons, Ltd.
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    Fire and Materials 2 (1978) 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Fire and Materials 2 (1978), S. 1-1 
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    Keywords: Chemistry ; Polymer and Materials Science
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  • 59
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    Fire and Materials 2 (1978), S. 2-6 
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    Notes: The Complexity of the behavior of smoke at fires can lead to great difficulties in obtaining measurements from instruments which are both reliable and correlatable with human observations. The first article in this two-part review considers the principal characteristics of smoke, the factors which influence its behaviour at fires, the basic theory of light transmission through smoke, and the behaviour of the eye in smoky conditions. This information will be used in the second article to assess the performance and limitations of various types of smoke measuring instruments.
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    Fire and Materials 2 (1978), S. 7-10 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Notes: An attempt has been made to present toxicological results obtained by a biological evaluation method in a simple and comprehensive way. The calculation of a toxicity index which expresses mortality rates as a function of the very important time factor is proposed. Additionally it is shown how such an index could be used to rank a series of twenty materials according to their relative toxicity.
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  • 61
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    Fire and Materials 2 (1978), S. 11-17 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: The small-scale smoke testing apparatus now proposed as a standard in France under the designation NF-T51-073 measures the total obscuration from a stream of smoke generated from a small sample. Although like other small-scale fire tests, it is not claimed to be of relevance to real fire situations, it is possible by varying the temperature over a wide range (200-900°C) to obtain a plot of specific optical density for various materials which broadly corresponds with general experience and certain other smoke tests. The plots show that nearly all flammable substances give a rapid rise in smoke opacity in the 350-500°C region above which there is always a steep drop sometimes to smoke densities of virtually zero. Apart from one or two synthetic materials which show a very low smoke density through-out, there is no general trend as between natural and synthetic substances. Oxygen depletion which often occurs in a real fire situation has some effect on the smoke density but it is not a major one. On the other hand, in some cases reheating the smoke can have quite a dramatic effect, due very probably to further pyrolysis and combustion.
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    Fire and Materials 2 (1978), S. 25-26 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Notes: The thermal degradation of untreated and wool treated by various flame retardants, using pyrolysis gas chromatography, has been studied. The concentration of CO, CO2 and benzene produced does not appear to be affected by the flame retardants studied. The latter slightly decreases the concentration of toluene produced while the HCN production depends on the chemical composition of the retardant and on the temperature of exposure.
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    Fire and Materials 2 (1978), S. 18-24 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A study was conducted of the smoke and flow field in a corridor subject to a room fire. The study was conducted using a scale model of roughly 0.35 m in height. The effect of corridor-exit doorway width was recorded while the room doorway and fire-room temperature were maintained constant. Smoke was generated from cotton wads soaked with titanium tetrachloride which produces white particles of titanium dioxide. By this means, the smoke layer resulting from the room fire and the corridor flow characteristics were visualized. The results show the lowering interface of the corridor smoke layer with decreasing corridor-exit door width. Also a four-layer horizontal counter-current flow pattern was displayed and shown to result from a restriction (e.g. soffit) at the corridor exit. The mixing of the incoming cold flow and exiting hot flow at the corridor exit was observed to be shedding vortices swept into the cold floor jet. Results based on velocity measurements and smoke observations are presented for the corridor smoke layer height and doorway neutral-plane heights. The limitations of current predictive models are demonstrated for layer-heights and flow rates for the room and corridor experiments.
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    Fire and Materials 2 (1978), S. 34-36 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Limiting Oxygen Indexes were determined for a polyester resin fire retarded with a number of different brominated hydrocarbons. It was found that up to a concentration of 28 phr bromine the values obtained were linearly related to the bromine concentration and independent of the carbon-bromine bond.
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    Fire and Materials 2 (1978), S. 27-33 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Notes: Equations have been developed which give the time available for escape or rescue, i.e., the time interval between detection and blockage of the escape route by smoke, heat or toxic gases. Alternative assumptions are explored concerning exponential vs power law fire growth and an extended fire plume vs uniform filing of the building. The equations are developed in such a form that the threat variable by which the fire is detected is not necessarily the same threat variable which first blocks the escape route. A number of interesting results have been obtained, and numerical values of key parameters measured in various test fires at Factory Mutual Research are tabulated. It is shown that for many polymeric fuels smoke will block the escape route well before temperature or toxicity becomes excessive. In such cases, if the fire, assumed to be growing exponentially, is detected by its smoke, the detector being located in the escape route, then the escape time, surprisingly, is independent of the smokiness of the material as well as the size and shape of the building. It is determined only by the growth rate constant (doubling time) of the fire and the sensitivity of the detector.
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    Fire and Materials 2 (1978), S. v 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Fire and Materials 2 (1978), S. 37-38 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Fire and Materials 2 (1978), S. v 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Fire and Materials 2 (1978) 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Fire and Materials 2 (1978), S. 39-53 
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    Notes: A theoretical model of compartment fires in the post-flashover stage is presented. The model incorporates the stirred reactor assumption and window flow approximation of Kawagoe, but treats fuel burning rates and burning regimes in a theoretical manner. The resulting formulation preserves the important features of the fire behavior but is simple enough to permit use for building fire safety design purposes.
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    Fire and Materials 2 (1978), S. 54-62 
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    Notes: A simple analytical model has been developed to determine the time required for a room to fill with products of combustion from a small fire. The room is assumed to be closed except for small openings at either the floor or ceiling level and the assumption is made that the leak is large enough to allow the transient pressure term in the energy equation to be neglected. Products of combustion are assumed to occupy a layer next to the ceiling and the model predicts the growth of the thickness and the mean density of this layer as a function of time. The analysis shows that times required to fill a typical room are small. For example, a typical bedroom fills with products from a 20 kW fire in several minutes. The time required to fill a room and the mean density of ceiling layer are determined in terms of fire size, room geometry, leak position, fire elevation and geometry.
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    Fire and Materials 2 (1978), S. 63-67 
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    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: The influence of flame retardants and stabilizers on the thermooxidative and thermal stability of polyethylene systems has been investigated. In the present study 18 polymeric composites were prepared and their stabilities investigated by static and dynamic methods; their flammability parameters were also determined.
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    Fire and Materials 2 (1978), S. 68-79 
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    Notes: Relative toxicity test data on 270 materials are presented, based on test procedures developed at the University of San Francisco. The effects of chemical composition, using data on 13 types of synthetic polymers and eight types of fabrics, are discussed. Selected materials were evaluated using nine test conditions with the USF method, and using methods developed at the FAA Civil Aeromedical Institute, Douglas Aircraft Company and San Jose State University.
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    Fire and Materials 2 (1978), S. 84-84 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Fire and Materials 2 (1978), S. 84-84 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Fire and Materials 2 (1978), S. 80-83 
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    Notes: Further evidence has been obtained to suggest that the fire retardation efficiencies of several organo-bromine compounds, as measured by the limiting oxygen index method, are independent of the type of carbon-bromine bond, depending almost entirely upon the bromine concentration. Linear regression analysis has confirmed the linearity of the relationship between the limiting oxygen index method and the bromine concentration. The fire retardation efficiency (as measured by the limiting oxygen index method) of the organo-bromine compounds does, however, depend to a marked extent upon the substrate.
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    Fire and Materials 2 (1978) 
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    Fire and Materials 2 (1978), S. 85-101 
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    Notes: This is an extensive review of the work done on the effect of turbulence on combustion of gases.
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    Fire and Materials 2 (1978), S. 102-109 
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    Notes: A limited review of the methods available for measuring smoke from burning materials has been carried out in order to define a method that could provide data for calculating smoke load. Results available in the literature have been expressed on a common basis and augmented by further experimental work carried out with a furnace similar to the National Bureau of Standards test furnace and a smoke-containment volume (13.4m3) closer to that used by the Fire Research Station test. Encouraging agreement between the data have been found for methods which allow smoke to become diluted and to accumulate. Agreement could be improved if an allowance was made for flaming being extinguished at different times in a test, dependent on thermal stress and oxygen concentration, even when a pilot light is present. To help express the results clearly, a new unit for smokiness is proposed - the obscura (ob) defined as 1 ob=1 dB light attenuation per metre of light path. The smoke-producing potential of different materials (Do) is then expressed in units of obscura - cubic metres per gram of volatiles produced during the fire condition (ob m3 g -1).
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    Fire and Materials 2 (1978), S. 110-116 
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    Notes: Characteristics of smoke particulates generated from a wood fire in a ventilated model tunnel were investigated using an in situ optical and a grid sampling technique. Volume-to-surface mean diameter and mass concentration of the smoke particles, and the transmission, optical density per unit length and particulate optical density of the smokeladen exhaust gas were obtained as a function of the burning process in the tunnel. It was found that high concentration of smoke (∼1 mg l-1) were rapidly generated as the fire changed from oxygen-rich to fuel-rich burning, resulting in fast obscuration of the passageway. The simultaneous generationof large amounts of smoke and high temperature carbon monoxide (∼8%) coupled with low transmission (∼1% though 0.5 m) represents and extremely hazardous situation in such a fire environment. Present measurements and others from current smoke testing chambers are compared and discussed.
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    Notes: This communication presents a two zone flame model which allows computation of flame propagation velocity and average properties in the radical generation region and fuel attack region of the flame. The approach is computationally simpler than formal flame theory calculations; however, it provides only limited information since detailed structural information is sacrificed for computational simplicity. The zonal approach to flame structure is described and justification is provided for the various approximations which characterize the model. The model is largely a chemical one; however, the balance maintained between the radical molecule attack reaction and diffusional transport of radicals into the reaction region controls the propagation rate. The model was tested on five H2 + air flames, and the computed propagation velocities compared favorably with experimental values. HCL inhibition of the stoichiometric H2 + air flame was investigated, and the zonal approach was found suitable for studying flame inhibition.
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    Fire and Materials 2 (1978), S. 122-131 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Notes: Nitrogen-containing compounds such as hydrogen cyanide, acetonitrile, acrylonitrile, pyridine, benzonitrile, ammonia and methylamine, which are typical of the products likely to be encountered during the decomposition of nitrogen-containing polymers in fires, have been introduced into hydrogen and methane flames burning in oxygen-argon atmospheres. There is a complete conversion of fuel nitrogen in all cases to oxides of nitrogen and molecular nitrogen. The relative conversion to oxides of nitrogen (as NOx/N2) increases as the injection rate of nitrogen-containing fuels is decreased. The relative yields of oxides of nitrogen tend to be similar with methane and hydrogen premixed flames and markedly greater than observed with hydrogen diffusion flame. In all cases the yield of oxides of nitrogen-containing products such as hydrogen cyanide can also present a toxic risk during the burning of nitrogen-containing polymers, particularly when high temperature are involved. The combustion of these products in flame zones cannot be assumed to alleviate the additional toxic risk because of their conversion to oxides of nitrogen.
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    Fire and Materials 2 (1978), S. iii 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Fire and Materials 2 (1978), S. 132-135 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The effect of halogen additives, containing bromine as one of the substituents (e.g. CF2CIBr, CF3Br), on the self-ignition of polypropylene has been investigated. These compounds appear to promote self-ignitionat low concentration and inhibit self-ignition at high concentration when introduced into the oxidant gas. The lability of bromine is thought to influence the limiting concentration above which these additives act as inhibitors. By comparison with other systems of oxidation the authors propose an explanation an explanation in which HBr and Br' radical species are the only active entities in all cases.
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  • 85
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    Fire and Materials 2 (1978) 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 86
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: In order to evaluate the performance of the indices of toxicity which have been developed, thermal decomposition products of three polymers, polyvinylchloride, polychloroprene, and polycarbonate were tested for sensory irritation, physiological stress induction, and acute lethality. Each polymer has been contrasted with the same polymer containing 5% zinc ferrocyanide. The most irritating and the most stressful pyrolysis products were those from polyvinylchloride. The least irritation and stress were associated with polycarbonate decomposition products. The acute lethality for polychloroprene was higher than that of the other two polymers by a factor of 4. The addition of zinc ferrocyanide had a variable effect, depending on the polymer and the index of toxicity being evaluated. Sensory irritation was lessened by the presence of zinc ferrocyanide in polycarbonate. The sample weight required to cause death of 50% of the animals was reduced for the two hydrogen chloride-generating polymers, polyvinylchloride and polychloroprene. However, the acute lethality of polycarbonate did not change with addition of zinc ferrocyanide. By itself, zinc ferrocyanide decomposed very slowly during heating, caused almost no irritation or stress, and no deaths.
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  • 87
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    Fire and Materials 2 (1978), S. 141-153 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Various aspects of Pyrolysis gas toxicity studies at the University of San Francisco are discussed. Animal response data can be used to establish patterns which would help identify specific toxicants by their mode of action. Reference time-concentration curves for individual gaseous toxicants can be used to permit deduction of importance of these toxicants in complex mixtures of toxic gases. These techniques can be used to identify cause and mechanisms of toxicity without significant additional cost. The versatility and economy of the basic test permits rapid survey of test variables to identify potential problem situations.
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  • 88
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    Journal of Computational Chemistry 18 (1997), S. 139-149 
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A new program for automatic resonance assignment of nuclear magnetic resonance (NMR) spectra of proteins, GARANT (General Algorithm for Resonance Assignment), is introduced. Three principal elements used in this approach are: (a) representation of resonance assignments as an optimal match of two graphs describing, respectively, peaks expected from combined knowledge of the primary structure and the magnetization transfer pathways in the spectra used, and experimentally observed peaks; (b) a scoring scheme able to distinguish between correct and incorrect resonance assignments; and (c) combination of an evolutionary algorithm with a local optimization routine. The score that evaluates the match of expected peaks to observed peaks relies on the agreement of the information available about these peaks, most prominently, but not exclusively, the chemical shifts. Tests show that the combination of an evolutionary algorithm and a local optimization routine yields results that are clearly superior to those obtained when using either of the two techniques separately in the search for the correct assignments. GARANT is laid out for assignment problems involving peaks observed in two- and three-dimensional homonuclear and heteronuclear NMR spectra of proteins. © 1997 by John Wiley & Sons, Inc.
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  • 89
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    Journal of Computational Chemistry 18 (1997), S. 159-168 
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A parallel implementation of the computation of RHF energy second derivatives with respect to the nuclear coordinates is described. The algorithm and organization of the code are described in detail on the most computationally demanding steps with special emphasis on the integral transformation code. Key features of the proposed algorithm are its large degree of concurrency, limited interprocessor communication, and critical memory needs distributed over the processors. The cpu times and computer and network resources used are reported and discussed for a few examples. © 1997 by John Wiley & Sons, Inc.
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  • 90
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    Journal of Computational Chemistry 18 (1997), S. 198-210 
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: All four possible Diels-Alder reactions between 2H-phosphole and phosphaethene were examined at various theoretical levels, including HF, MP4SDQ, CCSD(T), and CASSCF. MP2/6-31G* geometry optimizations could not be employed since the potential energy surface is qualitatively incorrect at this level of theory, due to the inherent underestimation of the activation energies (ameliorated at higher-order MP or coupled-cluster levels). Solvent effects were examined employing the Onsager, polarized continuum, and isodensity and surface polarized continuum models. At MP4SDQ/6-31G*//HF/6-31G* these reactions are exothermic by 34-38 kcal mol-1 and have very low activation energies, 5-7 kcal mol-1. The P—P/C—C regioisomer products are lower in energy than the C—P isomers and, within each pair, the exo isomer is lower in energy. At low computational levels the smallest activation energy is for the reaction leading to the C—P endo product. Larger basis sets, electron correlation, and solvent favor the transition state leading to the experimentally observed P—P/C—P endo isomer. The dimerization of phosphole is, therefore, kinetically controlled. Based on geometric and electron density analysis, the reactions are concerted and synchronous. © 1997 by John Wiley & Sons, Inc.
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  • 91
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    Journal of Computational Chemistry 18 (1997), S. 9-19 
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A G2 search of the triplet [H4, Si, P]+ potential energy surface (PES) was carried out, along with a study of a number of mechanisms for the reaction of the P+ (3P) ion with silane. The most stable isomer, which corresponds to the species resulting from transferring three hydrogen atoms from the silicon to the phosphorus atom, lies 67.3 kcal/mol below the reactants' level. The P+—SiH4 ion-molecule complex also has remarkable stability, 20.4 kcal/mol. Bond properties were calculated and are discussed for all the stable species found on the PES. Various exothermic reaction paths were also fully characterized. The abstractions of a hydrogen molecule and a hydrogen atom, yielding species with P—Si bonds, have comparable kinetic hindrance, although release of molecular hydrogen was found to be more exothermic. Finally, hydrogen and/or charge transfer reactions between P+ (3P) and silane are also discussed. © 1997 by John Wiley & Sons, Inc.
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  • 92
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    Journal of Computational Chemistry 18 (1997), S. 449-462 
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Four commonly used molecular mechanics force fields, CHARMM22, OPLS, CVFF, and GROMOS87, are compared for their ability to reproduce experimental free energies of hydration (ΔGhydr) from molecular dynamics (MD) simulations for a set of small nonpolar and polar organic molecules: propane, cyclopropane, dimethylether, and acetone. ΔGhydr values were calculated by multiconfiguration thermodynamic integration for each of the different force fields with three different sets of partial atomic charges: full charges from an electrostatic potential fit (ESP), and ESP charges scaled by 0.8 and 0.6. All force fields, except for GROMOS87, give reasonable results for ΔGhydr · if partial atomic charges of appropriate magnitude are assigned. For GROMOS87, the agreement with experiment for hydrocarbons (propane and ethane) was improved considerably by modifying the repulsive part of the carbon-water oxygen Lennard-Jones potential. The small molecules studied are related to the chemical moieties constituting camphor (C10Hl6O). By invoking force-field transferability, we calculated the ΔGhydr for camphor. With the modified GROMOS force field, a ΔGhydr within 4 kJ/mol of the experimental value of -14.8 kJ/mol was obtained. Camphor is one of the largest molecules for which an absolute hydration free energy has been calculated by molecular simulation. The accuracy and reliability of the thermodynamic integration calculations were analyzed in detail and we found that, for ΔGhydr calculations for the set of small molecules in aqueous solution, molecular dynamics simulations of 0.8-1.0 ns in length give an upper statistical error bound of 1.5 kJ/mol, whereas shorter simulations of 0.25 nm in length given an upper statistical error bound of 3.5 kJ/mol. © 1997 by John Wiley & Sons, Inc.
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  • 93
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We describe the implementation of the cell multipole method (CMM) in a complete molecular dynamics (MD) simulation program (MPSim) for massively parallel supercomputers. Tests are made of how the program scales with size (linearly) and with number of CPUs (nearly linearly) in applications involving up to 107 particles and up to 500 CPUs. Applications include estimating the surface tension of Ar and calculating the structure of rhinovirus 14 without requiring icosahedral symmetry. © 1997 by John Wiley & Sons, Inc.
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  • 94
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    Journal of Computational Chemistry 18 (1997), S. 712-721 
    ISSN: 0192-8651
    Keywords: molecular mechanics ; neolignans ; conformational analysis ; environment effect ; active conformation ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Conformational analysis of 20 neolignans was performed to determine the most probable conformer that may fit the receptor. The molecular mechanics method (MM2) was employed to construct conformational maps in both a vacuum and a biological environment. Boltzmann's distribution among several local minima was calculated. © 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 712-721, 1997
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  • 95
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    Journal of Computational Chemistry 18 (1997), S. 723-743 
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A Monte Carlo docking procedure that combines random displacements of the substrate and protein side chains with minimization of the enzyme - substrate complex is described and applied to finding the binding mode of the blocked tetrapeptide N-acetyl-Leu-Pro-Phe-methylamide to the FK506 binding protein (FKBP). The tetrapeptide, an analog of the preferred FKBP substrate, and the FKBP binding site are flexible during the docking procedure. The twisted-imide transition-state form of the substrate is used during docking. The enzyme charges are scaled individually to account for solvent screening of specific binding site residues during the Monte Carlo sampling. To evaluate the relative binding free energies of the resulting structures, a rapid method for calculating polar and nonpolar solvation effects is introduced. Accurate electrostatic solute - solvent energies are calculated by solving the finite-difference linearized Poisson - Boltzmann equation; nonpolar contributions to the stability of the different conformers are estimated by the free energy of cavity formation, which is obtained from the molecular surface, and the solute - solvent van der Waals energy, which is calculated with a continuum approach. In the conformation of the enzyme - substrate complex with the lowest free energy, the tetrapeptide is bound as a type VIa proline turn with solvent accessible ends to permit longer polypeptide chains to act as substrates. Except for the imide carbonyl, which is involved in polar interactions with aromatic side chains of the FKBP binding site, all of the seven potential hydrogen bond donors or acceptors of the tetrapeptide are satisfied. The FKBP binding site has a similar conformation in the substrate complex as in the FKBP-FK506 cocrystal structure, except for the predicted reorientation of the Tyr 82 hydroxyl, which plays an important role in substrate binding. The present model for the FKBP - substrate complex is in agreement with the recently determined crystal structure of a cyclic peptide - FK506 hybrid bound to FKBP and supports the structure obtained previously by iterative model building. In addition, it is consistent with the observed effects of FKBP point mutations on the enzyme activity. The approach described here should be useful, in general, for the prediction of the structure of a molecule in solution or as part of a complex. It provides for the effective sampling of conformational space and for the inclusion of solvent effects. © 1997 by John Wiley & Sons, Inc.
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  • 96
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    Journal of Computational Chemistry 18 (1997), S. 796-811 
    ISSN: 0192-8651
    Keywords: DNA ; normal mode ; flexibility ; modeling ; DNA bending ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Normal mode calculations for two alternating sequence dodecamers in A, B, and Z conformations have been performed in dihedral angle space extended to endocyclic valence angles to account for sugar ring flexibility. Normal modes are analyzed in terms of helicoidal and backbone parameter variations with special attention being paid to global deformations of the double helix such as bending, twisting, or stretching. Results show that the allomorphic form of DNA has the largest influence on the flexibility of the sugar-phosphate backbone. Amplitudes of these vibrations follow the order: B 〉 Z 〉 A. In contrast, the amplitudes of helicoidal parameter variations are much more dependent on the base sequence. Global deformations of the double helix occur with characteristic times in the range of 1 to 10 ps and can be of mixed character, the strongest bending mode being at the same the time strongest stretching mode. © 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 796-811, 1997
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  • 97
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    Journal of Computational Chemistry 18 (1997), S. 381-392 
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present the results of simulations of the structures and optical absorption spectra of Na atoms in solid and liquid Ar at its triple point, and in critical-point Ar fluid. The spectral simulations combine a classical Monte Carlo scheme for generating thermally accessible ground state configurations, along with a first-order perturbation theory treatment of the interactions between the excited Na*(3p 2P) atom and the surrounding Ar perturbers [Boatz and Fajardo, J. Chem. Phys., 101, 3472 (1994)]. These simulations predict a “triplet” (i.e., three peaks) absorption lineshape for Na atoms in solid and liquid Ar at its triple point, and an asymmetrical, blue degraded absorption band for Na atoms in critical Ar fluid. We also note and discuss the similarities between the simulated Na/Ar(1) lineshape and an experimental Li/Ar/Xe mixed host matrix spectrum, and the similarities between the simulated spectrum of Na atoms in critical point Ar fluid, and an experimental Li/H2 matrix absorption spectrum. © 1997 by John Wiley & Sons, Inc.
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  • 98
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    Journal of Computational Chemistry 18 (1997), S. 403-415 
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A method has been developed for minimizing the energy of a polypeptide with rigid geometry while keeping all disulfide loops closed exactly. Exact closure of disulfide loops implies that some dihedral angles become implicit functions of the remaining dihedral angles in the polypeptide; the efficacy of the method is related to the manner in which the implicitly defined dihedral angles are chosen. The method has been used to find minimum-energy conformations of bovine pancreatic trypsin inhibitor, ribonuclease A, crambin, the defensin HNP3 dimer, and ω-conotoxin. For the first two proteins, the starting conformations for energy minimization had been derived previously from crystal structures using pseudopotentials to keep the disulfide loops almost closed. Starting conformations for the remaining three proteins were derived from their crystal or NMR structures by similar procedures. In all cases, the energy-minimized structures had a significantly and, in some cases, substantially, lower energy than the starting structures. The RMS deviations between the exactly closed energy- minimized structures and the crystal or NMR structures from which they were derived ranged from 0.9 Å to 1.9 Å, suggesting that the computed structures can serve as “regularized” native structures for these proteins. The energy of a ribonuclease derivative lacking the 65-72 disulfide bridge was minimized using the procedure; the result showed that this derivative has a low-energy structure with a conformation very close to that of native ribonuclease, and is consistent with its postulated role in the folding of ribonuclease. These results offer strong support for the validity of the rigid-geometry model in the studies of the conformational energy of proteins. © 1997 by John Wiley & Sons, Inc.
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  • 99
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A computational scheme is presented which combines quantum mechanical ab initio techniques with methods using analytical potential functions. The scheme is designed for use in structure optimizations and is also applicable to molecular dynamics simulations. The implementation covers both molecular and periodic systems. The problem of the link atoms is solved by a subtraction scheme which is easily implemented for any combination of methods. As a first application dense and microporous silica polymorphs are studied. The Hartree-Fock method is combined with both a force field and an ion pair shell model potential. Comparison is made with lattice energy minimizations which use the force field or the shell model potential alone as well as with free cluster optimizations and optimizations in which the outer part of the cluster is kept fixed. © 1997 by John Wiley & Sons, Inc.
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  • 100
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    Journal of Computational Chemistry 18 (1997), S. 489-500 
    ISSN: 0192-8651
    Keywords: benzofuroxan ; ortho-dinitrosobenzene ; nitrosobenzene ; vibrational spectra ; tautomerism ; density functional theory (DFT) ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The molecular rearrangement of benzofuroxan was studied by comparing calculated and experimental IR spectra, the latter taken before and during the reaction. All calculations were performed at the B3-LYP/6-31G(d) density functional level with a further refinement of the computed force constants done by applying the scaled quantum mechanical force field (SQM) technique. Complete assignments for the IR spectra of benzofuroxan and nitrosobenzene are given. The agreement between computed and experimental spectra is excellent, but in benzofuroxan these spectra are very different from previously calculated data. The conformation of the ortho-dinitrosobenzene intermediate of this tautomeric reaction was identified by modeling a composite IR spectrum of four possible components. It shows good agreement with an experimental spectrum that was obtained after photolysing benzofuroxan in Xe matrix. Knowing the conformation of the intermediate provides insight into the reaction mechanism and allows inferences for the thermal reaction, which could not be clarified conclusively by energetic considerations only. © 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 489-500, 1997
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