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  • Articles  (1,346)
  • Elsevier  (1,177)
  • Wiley-Blackwell  (169)
  • Copernicus
  • 2010-2014
  • 1980-1984  (1,346)
  • 1925-1929
  • 1983  (1,346)
  • Architecture, Civil Engineering, Surveying  (717)
  • Computer Science  (629)
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  • Articles  (1,346)
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  • 2010-2014
  • 1980-1984  (1,346)
  • 1925-1929
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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Fire and Materials 7 (1983), S. 38-40 
    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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  • 2
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    New York, NY [u.a.] : Wiley-Blackwell
    Fire and Materials 7 (1983), S. 132-149 
    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: To assess the utility of a laboratory test for smoke and fume emission from overheated materials, six materials were heated to 500°C in larger amounts in three locations in an air-conditioned aircraft fuselage on the ground. Smoke, acidic or alkaline gases and carbon monoxide were monitored. It was shown that the laboratory test results could be a basis for predicting the smoke- and fume-emission behaviour of materials subjected to overheating, e. g. in aircraft in flight.
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  • 3
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    New York, NY [u.a.] : Wiley-Blackwell
    Fire and Materials 7 (1983), S. 128-131 
    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: Smoke toxicity test methods which determine only lethal toxicological potency under ‘worst case’ conditions do not satisfactorily address the critical issue of relative hazard, including time-to-escape and tenability limits resulting from the fire performance of materials under comparable conditions. Since threats to escape from a fire are largely time-dependent, toxic insults produced by burning materials should also be considered as rate processes. Assessment of time thresholds exhibited by burning materials under test conditions to effect performance impairment (incapacitation) of an animal model would appear to be more relevant than lethal toxicological potencies in estimating probability of successful escape from fires. A model is advanced in which intoxication rate thresholds for materials are obtained using a rodent exposure test method. Concentration-time curves, obtained from experimentally derived concentration-time-response surfaces, are the basis for estimating rate thresholds which are distinctively different for each material and which vary as a function of test conditions. it is this performance impairment response surface which is potentially a key to the modeling of toxic hazards of smoke in perspective with other hazards presented by fire.
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  • 4
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    New York, NY [u.a.] : Wiley-Blackwell
    Fire and Materials 7 (1983), S. 157-162 
    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 term ‘bed’ has a variety of meanings in different countries. In central Europe, ‘bed’ is used for a bedstead with a mattress, a duvet and a pillow, Following clear definitions of the components of a ‘bed’ the author considers methods for testing the burning characteristics of beds and reports on experiences with model beds in fire tests.
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  • 5
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    New York, NY [u.a.] : Wiley-Blackwell
    Fire and Materials 7 (1983), S. 150-156 
    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 device constructed and used to determine the flammability limits of pyrolysate-air mixtures as a function of percentage weight loss on pyrolysis has been employed to investigate the pyrolysate gases generated from poly (ethylene terephthalate) both in the presence and absence of chemical flame retardants. The chemicals tripropyl phosphate (TPP), dibromopropanol (DBP) and tris (2, 3 dibromopropyl) phosphate (TRIS) all influenced both the lower and upper flammability limits, with the largest effects being obtained when both phosphorus and bromine were present, followed by bromine only and then phosphorus only. The results indicate TPP has negligible condensed phase activity with only small gas phase action. DBP has no condensed phase activity but is a very active gas phase inhibitor. In contrast, TRIS has a detrimental effect upon the condensed phase reactions in that it is responsible for the formation of a more flammable pyrolysate gas mixture. Fortunately, its gas phase inhibition reaction is capable of reducing the overall flammability.
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  • 6
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    New York, NY [u.a.] : Wiley-Blackwell
    Fire and Materials 7 (1983), S. 180-184 
    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: Flammability tests are difficult because of the complexity of burning processes and of safety considerations. Experimental fires only give a partial view of the combustion process. Owing to the dynamic processes occurring in the flame, tests are very sensitive to external influences. Use, therefore, of flammability test methods should be made only with a clear understanding of what is being tested. Only officially standardized and recognized test methods should be sued.
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  • 7
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    New York, NY [u.a.] : Wiley-Blackwell
    Fire and Materials 7 (1983), S. 173-179 
    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: Polymeric Dielectrics are usually chemically complex, and it is attractive to establish techniques capable of providing a general assessment of material composition and thermal behaviour. Simultaneous thermal analysis (STA) is capable of providing such an assessment and complementing flammability studies. The use of STA in both of these roles is demonstrated for a number of polymer materials used in high-voltage cables. The materials investigated include various polyethylenes, ethylene-copolymers and filled polyvinylchloride formulations. Fingerprint identification of materials and the influence of chemical structure and additives on thermal behaviour is discussed. In particular the influence of antimony trioxide-chlorinated hydrocarbon flame retardants is examined. The application of STA information in guiding flammability studies is shown by example, and some potential routes for further development are also discussed.
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  • 8
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    New York, NY [u.a.] : Wiley-Blackwell
    Fire and Materials 7 (1983), S. 185-192 
    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: Detailed quantitative studies are reported on the kinetics of acetonitrile pyrolysis using an isothermal quartz tubular flow reactor at 720-1033 K and 1 atm. Pressure using flow rates, in nitrogen, of 2-200 ml min-1. The pyrolysis of several other nitriles (acrylonitrile, propionitrile, methacrylonitrile and benzonitrile) has also been investigated qualitatively by pyrolysis-gas chromatography.
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  • 9
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    Fire and Materials 7 (1983), S. 193-201 
    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 retardants improve reaction to fire characteristics such as ignitability and flame propagation. This paper presents the toxicological results of tests performed on eleven pairs of untreated and treated materials, including woods, synthetic materials and textiles (both natural and synthetic). It is shown that the effects of fire retardants on toxicity results can be variable. In addition, the problem of the use of toxicity results is discussed more generally.
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  • 10
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    New York, NY [u.a.] : Wiley-Blackwell
    Fire and Materials 7 (1983), S. 210-215 
    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 Preliminary study of the thermal degradation of wool fabric was carried out under a wide range of oxidative degradation conditions including flaming combustion. Product collection methods and analysis conditions were designed to minimize secondary reactions. The degradation products obtained included a variety of organic nitriles and heterocyclic compounds as well as the usual aromatic and oxygenated products. Variations in moisture content and fire retardant level in the wool had little effect on the organic volatiles produced form the fabrics.
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  • 11
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    New York, NY [u.a.] : Wiley-Blackwell
    Fire and Materials 7 (1983), S. 202-209 
    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: There is widespread concern at present about the fire risk form the use of modern materials in upholstery and other domestic articles. One of the main characteristics of fires in dwellings which start with the ignition of textiles or furniture is that they have a high casualty rate compared with other kinds of domestic fires. Most of the casualties form such fires occur in fires which start in upholstery or bedding, often accidentally ignited by smokers' materials. Asphyxiations by smoke is the commonest cause of death in ‘textile’ and ‘upholstery’ fires. This paper presents relevant statistical information on fires in dwellings attended by local authority fire brigades which result from the ignition of upholstery, bedding, other textiles or furniture and the casualties which these fires cause.
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  • 12
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    Fire and Materials 7 (1983), S. 216-218 
    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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  • 13
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    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 181-186 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Gaussian basis sets, consisting of 15 s-type, 11 p-type, and 6 d-type functions, for the fourth-row main group elements, In-Xe, are presented. In order to compare these basis sets with larger ones, calculations have been performed in I2 and TeO2.
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  • 14
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    Journal of Computational Chemistry 4 (1983), S. 283-293 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Energetics and geometries for the hydrated gaseous halide anions have been computed from a simple model in which the molecular dipole of water was composed of two parts, one due to a lone pair on oxygen (60%) and the rest to formal charges on the nuclei. The calculations were made for both the symmetric and nonsymmetric structures. A variety of structures were used to compute potential energies and distances with up to six water molecules. The total energy consisted of a sum of electrostatic, polarization, dispersion, and repulsion terms. Various sets of repulsive potential parameters, ranging from those determined from molecular beam experiments to those determined using experimental ion-water distances or energies, have been employed to compute repulsive interaction energies. It was found that the range parameters play a significant role in deciding the magnitudes of the distances and energies, as the latter are most sensitive to them. It was also shown that with a simple correlation scheme the consistency of the experimental energies and distances can be tested separately without using repulsive potential parameters from other sources. It also suggests that a range of parameters can be used to compute repulsion energies. Despite the fact that the model is greatly simplified, the agreement of both the predicted ion-oxygen distances and energies with both experiment and other calculations is excellent. A detailed analysis of our calculation suggests that the negative ion clusters with one to three water molecules contain symmetric orientation of water molecules, while those with more than three may contain asymmetric orientations of water molecules or a mixture of both. From the log-log plots of hydration energies versus (R + radius of water molecule), we have proposed empirical expressions of the type ΔEn-1,n = 10·0x (R + 1.38)-y with both Pauling's and Ladd's radii for univalent ions with which stepwise hydration energies of the latter can be predicted if we know thier radii. The values predicted for the alkali cations are in excellent agreement with the experimental and theoretical values, indicating the consistency of the simple model.
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  • 15
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    Journal of Computational Chemistry 4 (1983), S. 345-349 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The tautomerism of the uracil-4-hydroxyuracil system is examined with the 3-21G basis set and full geometry optimization using gradient techniques. Single-point calculations at the 6-31G level were also done and the results compared with the 2-pyridone-2-hydroxypyridine system. The best ΔE(taut) obtained in this work is 74.1 kJ/mol.
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  • 16
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    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983) 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
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  • 17
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    Journal of Computational Chemistry 4 (1983), S. 1-8 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MH2N2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of the silicon compounds, the molecules are predicted to be unstable with respect to decomposition to SiH2 and N2. The inclusion of electron correlation at the MP3 level does not alter the order of the relative stabilities, although the importance of the correlation contribution varies substantially between the different isomers.
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  • 18
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    Journal of Computational Chemistry 4 (1983), S. 23-32 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A computer-oriented algorithm is developed for enumerating and generating all rigorously planar benzenoid hydrocarbons. An additional algorithm is also developed for identification and enumeration of carcinogenic bay regions. The results are reported for undisrupted benzenoid structures up to ten fused rings. The reported numbers of isomeric benzenoids do not agree with the results in the literature, because other authors included in their considerations some polyhexes which are not strictly planar structures (e.g., helicenes) or which represent rings of hexagons (e.g., circulenes). The reported results for enumeration of bay regions fully agree with those of Balasubramanian et al.
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  • 19
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    Journal of Computational Chemistry 4 (1983), S. 58-67 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A low-cost microcomputer and package of assembly language routines has been developed to emulate the structure and performance of a large analog computer. The advantages of the analog computer, as implemented in this scheme, include (1) a significant reduction in the programming effort involved in modeling complex dynamic systems and (2) the control of the simulation and model parameters in a completely interactive and flexible manner. The symbolic nomenclature and schematic representations involving devices, such as integrators, comparators, multipliers, and function generators, offers a powerful alternative to the more conventional numerical methods, that is, to provide very simply the solutions to large systems of differential equations. This approach invariably leads the user to a more thorough understanding of the dynamic character of the system. The technique is illustrated using a chemical kinetics example involving the simulation of laser-induced fluorescence. The results of this work have provided an assessment of a systematic error that occurs when using induced resonance fluorescence to measure OH concentrations in the troposphere of the earth.
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  • 20
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    Journal of Computational Chemistry 4 (1983), S. 104-109 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Approximate minimum energy reaction paths have been calculated for two thioketone-enethiol tautomeric systems using an ab initio SCF-MO method. The calculations indicate nearly equal stabil ties of the isolated tautomers in both systems and an energy barrier of ca. 85 kcal/mol for their interconversion. This barrier is expected to be significantly lower in solution as a result of solvent-solute interactions.
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  • 21
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    Journal of Computational Chemistry 4 (1983), S. 114-122 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The MM2 molecular mechanics force field, as modified for halogens, is able to predict the structures, dipole moments, and energies of the isomers of benzene hexachloride. For benzene tetrachloride and naphthalene tetrachloride the field exaggerates the stability of conformers with axial chlorine, but gives satisfactory results if the field is modified to allow for interaction between electronegative substituents and the π electrons.
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  • 22
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    Journal of Computational Chemistry 4 (1983), S. 124-124 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
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  • 23
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    Journal of Computational Chemistry 4 (1983), S. 127-135 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A relativistic effective core potential (REP) has been generated for the uranium atom and used in self-consistent-field calculations of the A states of UH, UF, and their ions. Energy curves were calculated at the base configuration level which ensures the dissociating atoms are described by Hartree-Fock wavefunctions. The electronic bonding of these molecules is found to be similar to that of comparable alkaline-earth hydrides and fluorides. The uranium 6p, 6d, and 5f orbitals retain their atomic character but the orbitals extend into the bonding region and are distorted by overlap repulsion and electrostatic effects. Nonetheless, the atomic energetic coupling determines that low energy states will have the maximum spin multiplicity and maximum orbital angular momentum projection consonant with the charge-transfer bonding.
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  • 24
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    Journal of Computational Chemistry 4 (1983), S. 154-157 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Following an earlier proposal to evaluate electron repulsion integrals over Gaussian basis functions by a numerical quadrature based on a set of orthogonal polynomials (Rys polynomials), \documentclass{article}\pagestyle{empty}\begin{document} $$ (\eta \eta \parallel \eta \eta) = 2(\rho/\pi)^{1/2} \sum\limits_{\alpha = 1, N} I_x(u_{\alpha})I_{y}(u_{\alpha}) I_z(u_{\alpha})W_{\alpha} $$ \end{document} a computational procedure is outlined for efficient evaluation of the two-dimensional integrals Ix, Iy, and Iz. Compact recurrence formulas for the integrals make the method particularly fitted to handle high-angular-momentum basis functions. The technique has been implemented in the HONDO molecular orbital program.
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  • 25
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    Journal of Computational Chemistry 4 (1983), S. 175-180 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: CNDO/Force and compliance constant methods were applied to define general quadratic potential functions for F2CO and HCOF. A satisfactory set of compliants was obtained by suitably scaling down the stretching and stretch-stretch elements of the initial force constant matrix, evaluated by the CNDO/force approach, followed by fitting the compliants to available experimental data.
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  • 26
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    Journal of Computational Chemistry 4 (1983), S. 218-225 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The problem of the determination of the vibration-rotation eigenvalue in diatomic molecules is considered. An eigenvalue equation totally independent from the eigenfunction is written for any potential, analytical or numerical. This equation uses uniquely the vibration-rotation canonical functions; its resolution is reduced to that of a simple and classical numerical problem. Examples of numerical applications for analytical (Morse) and numerical potentials are presented. It is shown that the vibrational eigenvalues deduced from the eigenvalue equation are within 10-6 cm-1 of the exact values. Comparison with conventional methods are presented and discussed.
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  • 27
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Symmetry methods employed in the ab initio polyatomic program HONDO are extended to the coupled perturbed Hartree-Fock (CPHF) formalism, a key step in the analytical computation of energy first derivatives for configuration interaction (CI) wavefunctions, and energy second derivatives for Hartree-Fock (HF) wavefunctions. One possible computational strategy is to construct Fock-like matrices for each nuclear coordinate in which the one- and two-electron integrals of the usual Fock matrix are replaced by the integral first derivatives. “Skeleton” matrices are constructed from the unique blocks of electron-repulsion integral derivatives. The correct matrices are generated by applying a symmetrization operator. The analysis is valid for many wavefunctions, including closed- or open-shell spin-restricted and spin-unrestricted HF wavefunctions. To illustrate the method, we compare the computer time required for setting up the coupled perturbed HF equations for eclipsed ethane using D3h symmetry point group and various subgroups of D3h. Computational times are roughly inversely proportional to the order of the point group.
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  • 28
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    Journal of Computational Chemistry 4 (1983), S. 276-282 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A scheme is presented that enables photographic representation of the (two-dimensional) surfaces of (three-dimensional) molecular orbitals and electron density functions. The algorithm has been implemented by a program which is completely general and computationally efficient.
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  • 29
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    Journal of Computational Chemistry 4 (1983), S. 308-312 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A force field has been developed, on the basis of available experimental and partial retention of diatomic differential overlap (PRDDO) data, to permit molecular mechanics calculations on azoxyalkanes. The calculated structures and enthalpies of formation are in fair agreement with experimental results. The calculated enthalpies of formation and strain energies are compared with the corresponding quantities for analogous azoalkanes.
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  • 30
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    Journal of Computational Chemistry 4 (1983), S. 337-344 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Interchange and many-body perturbation theory are applied to the calculation of the radiative lifetime of the 3B1 state of SO2. The radiative lifetime of 3B1 SO2 is predicted to be 7.6 msec, in excellent agreement with the experimental collision-free phosphorescence lifetime. As a separate calculation, interchange perturbation theory is used to determine the radiative lifetime of the 1A1 state of CH2.
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  • 31
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    Journal of Computational Chemistry 4 (1983), S. 333-336 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The nearest-neighbor exclusion model for intercalation was studied using an energetical approach. It was shown that creation of the intercalation site in the exclusion model corresponds to the same energetical destabilization of the structure as in the standard model of intercalation. The stability of the intercalation complex formed in the case of the exclusion model is lower by 68 kcal/mol as compared with the standard model, but geometrical structures of both complexes are very similar. The electrostatic molecular potential method was also used to further characterize the intercalation site formed within both models of intercalation.
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  • 32
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    Journal of Computational Chemistry 4 (1983), S. 350-361 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The major relativistic effects are included into the model potential (MP) method of Bonifacic and Huzinaga. The effects are incorporated on the level of Cowan and Griffin's relativistic Hartree-Fock (RHF) method. The model potential parameters are determined using the results of nonrelativistic Hartree-Fock (NHF) and RHF calculations. A new scheme of selection of the basis functions for use in atomic and molecular MP calculations is proposed. To obtain agreement with the Hartree-Fock calculations on AgH and Ag2, the 4p shell has to be included explicitly in the MP calculations. The explicit treatment of the 4p electrons and the resulting reduction of the core size are necessary in order to overcome difficulties with approximate representation of the large 4p-4d core-valence interactions on the MP level.
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  • 33
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    Journal of Computational Chemistry 4 (1983), S. 399-403 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Parameters have been derived so as to enable the inclusion of deuterium in the MM2 molecular mechanics force field. Several compounds were studied and the results are compared with experiment. The results are never qualitatively wrong, but the accuracy ranges from excellent to only fair. They are quite good for hydrocarbons, but less so for ketones.
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  • 34
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    Journal of Computational Chemistry 4 (1983), S. 404-409 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The radical cations H3PPH3+⋅, H3PSH2+⋅, H3PClH+·, and HClClH+· have been studied by ab initio molecular-orbital theory. An increasing tendency to adopt trigonal bipyramidal (TBP) gemoetries is observed for the phosphorus radicals with sulfur and chlorine ligands. The three-electron bond dissociation energies are calculated to be between 7 and 31 kcal mol-1. The dependence of these bond energies on the ionization potentials for the neutral hydrides is illustrated, and the deformation of phosphorus σ* radicals towards TBP structures is discussed.
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  • 35
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    Journal of Computational Chemistry 4 (1983), S. 428-437 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A computer method for the calculation of the pseudorotational parameters in five-membered rings from vicinal proton spin-spin coupling constants is described. Some typical problems met in practice are discussed. Applications of the program in the conformational analysis of some substituted cyclopentanes are presented.
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  • 36
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    Journal of Computational Chemistry 4 (1983), S. 449-460 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: As a model reaction for peptide and bond formation, the SN2 reactions between glycine and ammonia have been studied with and without amine catalysis: \documentclass{article}\pagestyle{empty}\begin{document}$${\rm NH}_3 + {\rm NH}_2 {\rm CH}_2 {\rm COOH} + ({\rm NH}_3 ) \to {\rm NH}_2 {\rm CH}_2 {\rm CONH}_2 + {\rm H}_2 {\rm O} + ({\rm NH}_3 )$$\end{document} using ab initio molecular-orbital methods. For each of the catalyzed and uncatalyzed reactions, two reaction mechanisms have been examined: a two-step and a concerted mechanism. The stationary points of each reaction, including intermediate and transition states, have been identified and free energies calculated for all geometry-optimized reaction species to determine the thermodynamics and kinetics of the reaction. The calculations demonstrate that a second ammonia molecule catalyzes amide bond formation, and that the two-step mechanism is more favorable than the concerted one for the catalyzed reaction, while for the uncatalyzed reaction both mechanisms are competitive.
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  • 37
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    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Basis-set balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases, centered on the best energy, fully variational uniform quality (UQ) atomic orbital (AO) basis sets. With each basis geometry optimization has been carried out for model molecule dimethyl sulfoxide, the wavefunction of which molecule is exceptionally sensitive to basis-set errors. Correlations between the balance of basis sets and calculated molecular properties are analyzed.
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  • 38
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    Journal of Computational Chemistry 4 (1983), S. 513-523 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio molecular orbital theory has been used to probe the effect of the substituent X on the structures, strain energies, stabilization energies, inversion barriers, and proton affinities of carbanions CH3CX CH3- and cis-C3H4X-, where X = H, F, CN, and NC. All geometries have been optimized with a 3-21G basis set, and the parent anions (X = H) were also optimized with the same basis set with a diffuse function added (i.e. the 3-21 + G basis set). The anions, with the exception of the α-cyanoisopropyl anion, are pyramidal. The out-of-plane angle, α, for the pyramidal anions decreases in the order F 〉 H ≈ NC 〉 CN, and the barriers to inversion follow the same order with the cyclopropyl anions consistently having higher barriers than the isopropyl anions. The substituents strongly stabilize the anions with the stabilization energy following the order CN 〉 NC 〉 F. The cyano group slightly reduces the strain energy of cyclopropane, but the isocyano and fluoro substituents are weakly and strongly destabilizing, respectively. The pyramidal cyclopropyl anions are less strained than the cyclopropanes except when the substituent is a cyano group where the strain energies are reversed but are very similar. The planar anions all have higher strain energies than the cyclopropanes.
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    Journal of Computational Chemistry 4 (1983), S. 552-555 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A very simple yet effective device for reducing the number of self-consistent-field (SCF) cycles in central finite-difference calculations of molecular properties is presented. The efficiency of this is demonstrated by MINDO/2 calculations of the force constants of a variety of molecules. The device consists of using information about the wavefunction at two values of a perturbation parameter to provide an estimate of the wavefunction at a third. This estimate is then used as an initial guess in an SCF procedure. The underlying theory is discussed and applications to other problems are suggested.
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    Journal of Computational Chemistry 4 (1983), S. 567-577 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An ab initio computation procedure to obtain electronic transition wave numbers in solution is presented and discussed. The continuum description of the bulk solvent is adopted, and solute-solvent interaction is reduced to a closed-form interaction operator added to the solute Hamiltonian. The resulting Schrödinger equations are solved variationally. No limitations are imposed on the shape of the solvent cavity or on the level of accuracy of the ab initio procedure.
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    Journal of Computational Chemistry 4 (1983), S. 605-605 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
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    Journal of Computational Chemistry 4 (1983), S. 594-604 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Proton affinities (PA) of 80 neutral bases were calculated using the semiempirical molecular orbital procedure MNDO. These were compared with the corresponding experimental and, where available, ab initio STO-3G and 4-31G data. For the 12 bases studied which led to ions which were not hyperconjugatively stabilized, the mean absolute error between the calculated and experimental values was 7.2 kcal mol-1. However, a plot of these data revealed a clear tendency of MNDO to underestimate the PAs of the more basic molecules. Where hyperconjugative stabilization of the ion was possible, the calculated PAS were underestimated by a further 7-10 kcal mol-1 for each attached alkyl group. Calculated and observed methyl-and ethyl-cation affinities were compared for 18 bases with qualitatively similar results.
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    Fire and Materials 7 (1983) 
    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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    Fire and Materials 7 (1983), S. 1-24 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: This review concerns the mathematical modeling of fire phenomena. The fire is treated as a head and mass source driving a fluid flow process. Combustion is not included. It deals in detail with the field modeling approach incorporating the effects of turbulence, strong buoyancy and variable density on the transport of momentum, heat and mass. For the sake of simplicity, other effects such as those due to the interactions of the above mechanisms with the wall, radiation, etc., which may be crucial to the dynamics of the fire phenomenon, are not dealt with in this review. These effects will be the subject of future work.
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    Fire and Materials 7 (1983), S. 25-31 
    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: Studies have been made of the influence on smoke generation from polystyrene of the incorporation of a number of apparently inert solids, the smoke-producing tendency being expressed in terms of the maximum specific optical density of smoke per unit weight of polymer consumed. Of the compounds investigated, by far the most efficient smoke suppressant is pyrogenic silica, the effect of which is, over a wide range, directly proportional to the total surface area of the material introduced. Examination of partially burned polystyrene-pyrogenic silica composites reveals the presence at the surface of a hard rigid skin, which is not observer with polystyrene alone of with polymer samples containing other additives. The formation of a protective skin is also indicated by the kinetics of forced burning of these composites where the weight loss is a linear function of log time and by measurements of the rate of change of thickness of polymer samples during combustion. Thermogravimetric experiments in which polystyrene and pyrogenic silica are heated in contact with one another show that the silica encourages the formation of a carbon residue from the polymer. A mechanism of skin production is proposed which involves the build-up of layers of tangential spherical silica particles cemented together by cross-linked polystyrene.
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    Fire and Materials 7 (1983), S. 32-37 
    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: Raman scattering is a possible technique for analysing gas mixtures. In the work here described Raman scattering was used for detection of gases extracted from different model fires, where wood, polymethylmetachrylate (PMMA) and polystyrene were used as test materials. Raman spectra of gas samples from differently ventilated model fires are presented as well as the variation of O2, CO2 and CO concentrations as a function of time with an effective time constant of less than 5 s. The sensitivity of the experimental set-up was estimated to be about 1000 ppm, but suggestions are given how to reach a detection limit of about 1 ppm. The feasibility of the technique and various ways of improving it are briefly discussed.
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    Fire and Materials 7 (1983) 
    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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    Fire and Materials 7 (1983), S. 49-61 
    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: Fourteen mathematical models of post-flashover compartment fires are classified on the basis of fourteen principal modeling aspects. Expressions are presented for the potential of fire to spread by destruction and convection. The assessment of the fire resistance requirements for the compartment boundaries is discussed and measures to counter the potential of fires to spread by convection are outlined.
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    Fire and Materials 7 (1983), S. 41-48 
    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 has been made of the effect of molybdenum trioxide on the thermal degradation of a series of chlorinated and brominated polyester thermosets. Like antimony oxide, it showed flame retardant activity in all the halogenated polyesters. It was shown to affect the char yield, and the temperature and weight loss of each degradation step. X-Ray diffraction studies of the degraded dibromoneopentyl glycol polyesters showed that in air a near-quantitative yield of molybdenum trioxide was present above 550 °C. Some dioxide was present before the final char oxidation step occurred. In a nitrogen atmoshphere the trioxide was reduced to the dioxide at first, but this finally reacted to give the carbide at around 900 °C. Infrared spectroscopy showed that inclusion of the molybdenum trioxide resulted in structural changes in the high-temperature polyester residues which were more prominent when bromine was present. Elemental analysis of the residues indicated that the presence of the trioxide in the brominated polyesters accelerated the release of bromine at high temperatures and confirmed its char-promoting tendencies.
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    Fire and Materials 7 (1983), S. 62-66 
    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 conversion of fuel-N species to NOx in diffusion flames has been studied by adding acetonitrile to the fuel flow for a methane-Oxygen-argon diffusion flame burning in excess oxygen. It is shown that the conversion is significantly lower than that obtained in a ‘corresponding’ pre-mixed flame, although the observed concentrations of NOx are still much higher than the appropriate thermodynamic equilibrium concentrations. The effect of initial concentration of acetonitrile, flame temperature and amount of excess oxygen on the conversion can all be explained in terms of the basic structure of a diffusion flame. This enables molecular nitrogen to be formed in the reducing atmosphere which exists on the fuel side of the flame through reaction of cyanide radicals with nitric oxide. The latter diffuses back from the oxygen side of the flame where it is formed, but the overall result is that a proportion of the fuel-N is converted to molecular nitrogen before it can be converted to nitric oxide.
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    Fire and Materials 7 (1983), S. 73-78 
    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: Two models of creep, one proposed by Harmathy1, the other empirical, have been fitted to published measurements of creep in seven steels. The data have been selected so as to cover the range needed for predicting the survival of protected steel or reinforced concrete buildings exposed to fire.
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    Fire and Materials 7 (1983), S. 67-72 
    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 of fire deaths in the Glasgow area has been extended to the rest of the United Kingdom in order to assess the applicability of the conclusions reached in the Glasgow study to the whole country. With assistance from pathologists in a number of other areas, 71 cases were included in the study, covering both pathology and toxicology of the deaths where possible. In both the Glasgow and UK studies, most of the fire deaths occurred in dwelling-house fires. These and other demographic characteristics were in agreement with national fire statistics. The principal features of pathology in this study were burns (79 per cent of cases), respiratory system injury (72 per cent of cases) and soot deposition in the respiratory tract (96 per cent of cases), and these reflected a similar incidence in Glasgow study. Carbon monoxide was considered to be the cause of death in 51 per cent of the deaths in this study and to be implicated in the death of 37 per cent of the other cases (54 per cent and 31 per cent respectively in Glasgow). Cyanide was estimated to be a significant factor in 33 per cent of the deaths in the UK study (24 per cent in Glasgow). Alcoholic intoxication was found to be a significant additional factor in Glasgow but was much less prominent in the other areas of the UK. It concluded that, with the exception of alcohol, the results of the Glasgow study are valid for the UK as a whole.
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    Fire and Materials 7 (1983), S. 96-97 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Fire and Materials 7 (1983), S. 98-99 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Fire and Materials 7 (1983), S. 89-95 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: This paper reviews the current literature on the behaviour of thermoset polymers under fire conditions. These polymers are important and widely used materials. They are generally infusible and insoluble, and consist, on the molecular scale, of extensive cross-linked networks rather than discrete macromolecules. Materials in this class include phenol-formaldehydes, epoxides, cross-linked polyester, amino resins and polyurethanes. As the use of plastics generally has grown, so there have been changes in the conditions prevailing in modern fires, and such changes are described, together with the potential fire hazards arising from the varying uses of the individual thermosets. Subsequently, literature on the pyrolytic and combustion characteristics of these materials is reviewed in order to assess their probable behaviour in real fires. Finally, existing approaches towards improving their fire behaviour are described.
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    Fire and Materials 7 (1983), S. 79-88 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: There are two major fire processes, an understanding of which is essential for effective fire safety design: (1) the conditions under which a combustible material may become involved in flaming combustion, and (2) the rate at which such a material, once involved, will provide an output of heat, smoke, toxic gases, etc., which can endanger people and property. The first process may be regarded as covering both ignition and spread of fire on materials; its complement is the way in which fire may become extinguished. It is necessary for such processes to bring in a characteristic of the basic combustion reaction which, directly or indirectly, expresses the reactivity of the combustion process. Thus pilot ignition is usually associated with an approximate surface fuel temperature. More basically, it is associated with a critical flow rate of volatiles and a critical heat loss from the flame, the latter being influenced by ambient oxygen and temperatures conditions as well as heat lost and gained by the fuel itself. The most important factor governing the production of dangerous product is the rate at which volatiles first (fuel controlled fires) and later air (air controlled fires) are fed into the flames. The reactivity is of less importance, although it may be one of the factors which control combustion efficiency. In general, the more efficient is the combustion the more heat is produced, but the less smoke and toxic gases are produced. Some of the main advances in the above areas are reviewed in this paper.
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    Fire and Materials 7 (1983) 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Fire and Materials 7 (1983), S. 99-99 
    ISSN: 0308-0501
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Fire and Materials 7 (1983), S. 101-110 
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    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: The smoke propensity of plastics as measured in the NBS Smoke Chamber method has been rationalized in terms of the influence of specimen thickness and resolved in a relation between mass optical density (MOD) and mass loss, which gives two parameters for characterizing behaviour, a maximum MOD for thin specimens and an asymptotic MOD for thicker ones. Data have been obtained for unplasticized piolyvinylchloride formulations and compared to that obtained by the Arapahoe Smoke Chamber and the Australian Standard method (AS 1530 Part 3). Although correlation coefficients between the methods were generally poor, the same formulations were ranked as the best performers in each method and the improvement over a standard formulation was potentially important in terms of wider acceptance under Australian building regulations.
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    Fire and Materials 7 (1983), S. i 
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    Keywords: Chemistry ; Polymer and Materials Science
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    Fire and Materials 7 (1983), S. 163-168 
    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 test chamber for performing complete investigation of the dangerous effects of thermal degradation products of polymeric materials has been designed. The tow-chamber system with separated combustion chamber and smoke chamber has a steep temperature gradient between both chambers and enables continuous analysis of combustion products of the tested polymeric material for carbon monoxide and carbon dioxide to be performed, to monitor the oxygen content in the chamber during testing and to perform tests of biological toxicity on mice as test animals. The function of the test chamber was verified on combustion of polyethylene, polypropylene, polystyrene and polyamide samples.
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    Fire and Materials 7 (1983), S. 169-172 
    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 chamber has been designed which allows total assessment of products formed during the thermal stressing of polymer material samples. The chamber is of oval shape and creates an infinite track for the movement of products formed in the course of the thermal degradation process. It allows the complete analysis of the products to be carried out to monitor the contents of the most important of them, to determine the oxygen content, to measure the optical density of smoke and to measure the temperature inside the chamber in the course of the experiment. The chamber was used for testing the combustion products of polyethylene, polypropylene, polystyrene and polyamide.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 117-127 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Notes: A coupled finite element-rigid block model for the transient analysis of caverns in jointed media is presented. This coupling permits the modelling of lined openings in a jointed rock mass as well as the propagation of stress waves to the cavern. Both the finite element and the rigid block algorithms employ explicit time integration; an efficient, stable scheme is developed for coupling the two algorithms. Two numerical examples are given: one is a simple validation, the second is a representation of a lined cavern in a sparsely jointed medium.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983) 
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    Keywords: Engineering ; Engineering General
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 385-393 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. ii 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 457-468 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: This paper sets forth the theoretical background and basic numerical expressions for the incorporation of elastic-plastic constitutive equations for ductile rock into a finite element computer code. The derivation of an expression for the total strain rate is performed both for a total stress formulation and for a formulation that employs the concept of effective stress for inelastic behaviour. Specific expressions for the incremental strain rate are presented for the case of a porous material having a quadratic initial yield surface and observing the associated flow rule with a special hardening law for subsequent plastic deformation. A final section of the paper summarizes the expressions required to insert the quadratic yield surface model into a finite element code.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 1-7 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Notes: The Finite Element Method is frequently used to analyse problems involving an ‘infinite domain’. A typical problem is an underground excavation in prestressed infinite medium in either tunnelling or mining operations or a foundation in an infinite half space.This paper examines the implications of mesh truncation on the accuracy of the accuracy of the solution.At the same time, a more economical and accurate method of analysing these problems using special ‘infinite domain’ Finite Elements is presented.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 57-74 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Notes: The problem of an impervious dam on a poro-elastic foundation is solved analytically. Using the known solution for the fluid pressure in the pores, the elastostatic stress field in the solid skeleton is analysed by reduction to two simpler problems whose solutions can be obtained by complex variable techniques. For welded contact, the rotation of the dam base is then found along with the stresses and strains in the ground. Modification for finite friction along the base is outlined in the appendix.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 269-272 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: This paper corrects an impression, created by a recent contribution to the International Journal for Numerical and Analytical Methods in Geomechanics, that the mathematical equivalence of the direct and indirect boundary element methods for the diffusion equation implies that their respective computational needs with regard to the body integral terms are equal. It is shown that in a stepwise implementation of the numerical procedure for solving a finite body problem, indirect methods requirean integration over an infinite region and not merely over the body as is the case for the direct version.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 286-286 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 39-55 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Notes: The theory of consolidation is extended to partly saturated clay soils, and formulated for finite element analyses. This formulation couples the effects of both stress and flow. It takes account of variations of this permeability of the soil and compressibility of the pore fluid with changes in void ratio, and the non-linear stress-strain behaviour of soil. The Cam Clay model is revised to model the stress-strain behaviour of compacted soils. The compressibility of pore fluid is derived using Boyle's Law and Henry's Law, taking into account the effect of surface tension. An empirical equation is developed for permeability of pore fluid. An example of settlement of a footing on partly saturated soil is described and discussed.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983) 
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    Keywords: Engineering ; Engineering General
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 245-268 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Notes: Using the correspondence principle of viscoelasticity the Displacement Discontinuity Method has been extended to model the rate-dependent behaviour of a jointed rock mass. The intact rock is assumed to behave as a linear viscoelastic material while, in general, a non-linear rate-dependent behaviour of the rock joints can be accounted for. A number of numerical examples are presented which illustrate the accuracy and potential of the method for analysing complex engineering problems.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 273-281 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
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    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Notes: In many cases the analysis of the consolidation of axi-symmetric bodies subjected to non axi-symmetric loading may be carried out without recourse to a full three-dimensional treatment. Advantage may be taken of the axi-symmetric nature of the body and field quantities such as displacement and pore pressure can be given a Fourier representation. The problem is then reduced from one in three spatial dimensions (r, θ, z) and the time domain to one in two spatial dimensions (r, z) and the time domain.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. i 
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    Keywords: Engineering ; Engineering General
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 337-356 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
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    Notes: A theory describing plastic deformation of granular (purely frictional) materials is presented. The theory is developed from postulates for energy dissipation and for the mode of plastic deformation. The postulates are based on some restrictions for the properties of granular materials and on a frictional analogy. A distinction is made between the description of plastic behaviour of a locally homogeneous and a locally non-homogeneous material. An interpretation of the deformation process is presented which implies that the theory accounts for the changes in the density of some local non-homogeneities underlying a plastic hardening effect. Based on this interpretation, an analogy between elastic-plastic behaviour of granular materials and frictional, sliding of two solid bodies is assumed. In the general case, the presented constitutive equations describe two hardening (softening) effects and are capable of describing both initial and advanced plastic deformations. A special, simplest form of the constitutive equations is examined in detail and a yield condition and a stress-strain relationship are derived. An example of elastic-plastic stress-strain-strength behaviour is presented for the cuboidal loading conditions.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 395-395 
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    Keywords: Engineering ; Engineering General
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. ii 
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    Keywords: Engineering ; Engineering General
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 435-455 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
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    Notes: The consolidation problem in a plane strain porous elastic medium is treated by adopting a consistent formulation of the finite element model. To this purpose, the fluid-phase behaviour is modelled in static terms through a piecewise linear description of the pore pressure field and the behaviour of the two-phase medium is consistently modelled through rigorously equilibrated piec̰ewise linear stress distribution.Incompressibility of the pore fluid and of the skeleton grains is assumed, as is linear elastic behaviour of the solid phase.After a compact description of the model, the governing equations for the continuum problem are recalled and the solution system for the discretized problem is obtained following Galerkin's method of weighted residuals. Some examples are finally illustrated, in order to assess the reliability of the approach and to introduce possible comparisons with other methods.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 371-384 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
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    Notes: A simple friction-contact interface element is introduced which simulates frictional slippage, separation, and re-bonding of two bodies initially mating at a common interface and subsequently deforming with an arbitrary static loading schedule. Constraint equations between initially mating node pairs and the general principle of virtual work are used to formulate the interface element for a finite element solution procedure. Some advantages of the interface element include; easy implementation intostandard finite element programs, direct determination of interface forces without round-off problems, and the generality afforded by the virtual work formulation to include other non-conservative models in the system.The application of the interface element to an idealized buried culvert problem illustrates that the model behaves properly. A second application, for a long-span culvert installation with incremental soil loading, demonstrates the importance of modelling slippage at the culvert-soil interface in order to conform with experimental observations.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 395-395 
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. i 
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 209-223 
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    Keywords: Engineering ; Engineering General
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    Notes: This paper examines the interaction between a rigid circular foundation resting in smooth contact with an isotropic elastic halfspace and a concentrated surface load which acts at a finite distance from the foundation. Owing to the action of the external load the rigid foundation experiences an extra settlement and a tilt. The expressions for the extra settlement and the tilt are evaluated in exact closed form. It is also shown that these deformations due to the external load satisfy Betti's reciprocal theorem. The auxiliary solution required for the application of the reciprocal theorem is derived from the analysis of the problem of a rigid circular foundation resting in smooth contact with an elastic medium and subjected to an eccentric load. The, results developed for the interaction between the rigid circular foundation and the external concentrated load are utilized to generate, among others, solutions for the settlement and tilt induced at a rigid foundation due to its interaction with uniformly or non-uniformly distributed loads with circular and square plan shapes.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 283-285 
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    Keywords: Engineering ; Engineering General
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983) 
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 419-433 
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    Notes: This paper presents the complete formulation for the application of the Boundary Element Method to solve non-tension material problems. The formulation is based on including an extra term due to an initial stress field into the boundary integral statement. This is then used to iterate the solution until a state of non-tension is achieved. The resulting iteration process is very simple to apply and basically consists only of a single matrix-vector product. The applications show that accurate resultscan be obtained for boundary discretizations involving a small number of unknowns. Whenever possible, results are compared with analytical solutions or finite elements.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 499-499 
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    Notes: Mathematical concepts of statistical mechanics are use here to formulate the problem of microcrack kinetics. A stochastic distribution function is defined to characterize some modelling parameters of microcracks. This formalism results in an integral-differential equation of the Boltzmann type. A functional form for the microcrack production rate is imposed to model dilatancy and failure under shear-loading histories. This simple model illustrates some concepts of this theoretical approach.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 101-115 
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    Notes: Two simple constitutive laws appropriate for elastic-plastic deformation up to peak load of low porosity rocks are presented. Both laws account for mean stress dependence of yield hardening between yield and peak strength and non-associative plastic straining. The two constitutive laws are based on the Mohr-Coulomb and the Mises-Schleicher yield criteria. The yield criteria are matched at axisymmetric compression and the relationships among the constitutive parameters are given. The parameters are then evaluated for two evaporite rocks anhydrite and polyhalite based on axisymmetric compression data. Comparison of predicted stress-strain laws with those measured in the laboratory show that these laws can be used for engineering analysis.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 140-141 
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 173-186 
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    Notes: The yield locus governing the stress-strain response of a soil may degrade during rebound at high overconsolidation ratios. The cause can be attributed to a breakdown in bonding. A Cam-Clay model is applied to account for the degrading yield locus, and the influence of this degradation is assessed using a theoretical approach for friction pile capacity. Stress changes in the soil continuum due to pile installation and setup are simulated by cylindrical cavity expansion and radial consolidation, anda segment loading model is used to determine the effective stress change in the soil at peak load transfer under undrained conditions. The results indicate that plastic rebound affects peak load transfer to at least the same extent as shear strength.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 187-207 
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    Notes: The behaviour of a cylindrical liquid storage tank resting on a deep homogeneous elastic layer is examined. The analysis employs a substructure approach and proceeds by examining the behaviour of the tank base, the tank walls and the soil separately and developing flexibility matrices for each of these components. These flexibility matrices are then assembled and the complete soil structure system analysed.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 397-418 
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    Notes: A new framework for the development of constitutive models based on certain aspects of physical theories of plasticity is proposed. The resulting Multi-laminate model of clays has the same response as the Critical state model provided no rotation of principal stress axes takes place during plastic flow.The influence of rotation of the principal stress axes on the volumetric and deviatoric plastic strains has been numerically evaluated. In undrained saturated, normally consolidated clays considerable excess pore pressure may build up due to rotation of the principal axes only. Numerical studies of the collapse of footings indicate that significant rotations do not take place in this class of problems and consequently the collapse load is only marginally reduced.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 469-484 
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    Notes: A constitutive model is described for the prediction of dynamic crack formation in geological media. The model includes a simple tensile failure criterion for crack formation and a soil plasticity model for both deviatoric and volumetric plasticity. Numerical results are presented which show that the model reproduces the observed dependence of fracture formation on loding rate for dynamic pressure loading of boreholes. The use of the model as a numerical tool for design is demonstrated through two example parameter studies.
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    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 500-500 
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    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Type of Medium: Electronic Resource
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  • 99
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 19-38 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Notes: The combined isotropic-kinematic hardening rule for clays is presented using the concept of a multisurface model discussed previously in Reference 1. The mechanical behaviour of clays after one-dimensional consolidation is next simulated for the axisymmetric stress stress state. A general three-dimensional formulation of constitutive relations is also presented.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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  • 100
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    International Journal for Numerical and Analytical Methods in Geomechanics 7 (1983), S. 75-86 
    ISSN: 0363-9061
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Architecture, Civil Engineering, Surveying , Geosciences
    Notes: Two finite element algorithms suitable for long term simulation of geothermal reservoirs are presented. Both methods use a diagonal mass matrix and a Newton iteration scheme. The first scheme solves the 2N unsymmetric algebraic equations resulting from the finite element discretization of the equations governing the flow of heat and mass in porous media by using a banded equation solver. The second method, suitable for problems in which the transmissibility terms are small compared to the accumulation terms, reduces the set of N equations for the Newton corrections to a symmetric system. Comparison with finite difference schemes indicates that the proposed algorithms are competitive with existing methods.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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