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  • Polymer and Materials Science  (22)
  • Computational Chemistry and Molecular Modeling  (6)
  • Wiley-Blackwell  (28)
  • 2005-2009
  • 1990-1994  (28)
  • 1
    Electronic Resource
    Electronic Resource
    Effect of crosslinking on the properties of poly(2-hydroxyethyl methacrylate) hydrogels (1991)
    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 189 (1991), S. 195-205 
    Details
    ISSN: 0003-3146
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Description / Table of Contents: 2-Hydroxyethyl-methacrylat wurde durch Initiierung mit γ-Strahlung in Masse mit zwei verschiedenen tetrafunktionellen Monomeren (Ethylenglycol-dimethacrylat und 1,2-Bis(acryloxymethyl)-tetramethyldisiloxan) und einem hexafunktionellen Monomeren (1,1,1-Trimethylolpropan-trimethacrylat) als Vernetzungsmittel copolymerisiert. Die erhaltenen Xerogele wurden anschließend mit Wasser bis zum Erreichen der Gleichgewichtsquellung behandelt. Um die drei Vernetzungsmittel vergleichen zu können, wurde unter Berücksichtigung von Molmasse und Funktionalität der Xerogele die theoretische Konzentration an Vernetzungsstellen zwischen 0,032 und 0,644 mol/l variiert. Die relative Hydrophobie der drei Vernetzungsmittel hat einen ausschlaggebenden Einfluß sowohl auf die Gleichgewichtsquellung als auch auf den Elastizitätsmodul der gequollenen Gele. Der Gehalt an nicht-einfrierbarem Wasser in mit 1,1,1-Trimethylol-propan-trimethacrylat vernetzten Gelen wurde anhand von DSC-Untersuchungen analysiert. Das Verhältnis von nicht-einfrierbarem zum Gesamtgehalt an Wasser in den Gelen nimmt mit steigender Vernetzungsdichte zu.
    Notes: By means of γ-irradiation 2-hydroxyethyl methacrylate has been copolymerized in bulk with two different tetrafunctional monomers, ethylene glycol dimethacrylate and 1,3-bis(acryloxymethyl) tetramethyl disiloxane and with a hexafunctional monomer, 1,1,1-trimethylolpropane trimethacrylate. The resultant xerogels were subsequently swollen to equilibrium in water. In order to allow a comparison among the three crosslinkers, their molar masses and funtionalities were taken into account, the theoretical crosslink concentrations being varied from 0.032 to 0.644 mol dm-3. The relative hydrophobicity of the three crosslinkers was found to have a significant effect on both the equilibrium swelling and elastic modulus of the swollen gels. Non-freezing water in several gels crosslinked with 1,1,1-trimethylolpropane trimethacrylate was analysed by differential scanning calorimetry (DSC). The proportion of non-freezing water in the gel relative to the overall water content was found to increase with increasing crosslink density.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/apmc.1991.051890118
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  • 2
    Electronic Resource
    Electronic Resource
    Novel pentacoordinated bridged silicon anions (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 691-698 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Both ab initio and semiempirical electronic structure calculations are used to investigate the molecular and electronic structures and eneregetic stabilities of an unusual bridged compound with the general formula [Y—SiH3—X—SiH3—Y]-, with Y = H or F and X = H, CH3, NH2, OH, F, or Cl. Most of these bridged anions are quite stable relative to YSiH3 + XSiH3Y-, and the stability is predicted to increase considerably when Y = H is replaced with Y = F.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440503
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  • 3
    Electronic Resource
    Electronic Resource
    Contamination of surfaces: Origin, detection and effect on adhesion (1993)
    Chichester [u.a.] : Wiley-Blackwell
    Surface and Interface Analysis 20 (1993), S. 368-372 
    Details
    ISSN: 0142-2421
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Surface contamination is one of the most insidious factors affecting adhesive bond performance and, hence, reliability of bonded structures. Sources of contamination are widespread and include primary materials, secondary materials, equipment, human operators, adjacent processes and the atmosphere. A successful approach to solving contamination problems involves the identification of the contamination and its source, establishment of the level of contamination that degrades the given bond, development of a plan to correct the problem and prevent contamination from occurring again, and subsequent verification of adequate substrate cleanlines prior to bonding. This generic approach is discussed and examples are cited to illustrate its use.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/sia.740200507
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  • 4
    Electronic Resource
    Electronic Resource
    Calculating electrostatic forces from grid-calculated potentials (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 401-409 
    Details
    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 accurate calculation of forces from finite difference potentials is very important, especially in the area of Brownian dynamics simulations. Test charge methods are typically used to calculate these forces. In these methods, the potential is calculated with one group of charges present, then the force on a second set of charges is calculated as the negative of the gradient of the potential times the charge. The test charge methods for calculating forces between solute molecules have been compared with more accurate methods and then regions of validity of the test charge methods explored. The test charge methods neglect certain reaction field effects. It is found for the simple charged systems studied that beyond a center-to-center separation of about twice the sum of the molecular radii the test charge approximations can be quite good. For polar molecules with no net charges, however, the corrections can be significant to even longer ranges.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540110315
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  • 5
    Electronic Resource
    Electronic Resource
    Dielectric boundary smoothing in finite difference solutions of the poisson equation: An approach to improve accuracy and convergence (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 909-912 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Finite difference methods are becoming very popular for calculating electrostatic fields around molecules. Due to the large amount of computer memory required, grid spacings cannot be made extremely small in relation to the size of the van der Waals radii of the atoms. As a result, the calculations make a rather crude approximation to the molecular surface by defining grid line midpoints discontinuously as either interior or exterior. We present a method which “smoothes” the boundary, but more accurately models the potential from the analytic solution of the discontinuous dielectric problem and improves convergence in electrostatic energy calculations. In addition, a small improvement in convergence rate is observed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120718
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  • 6
    Electronic Resource
    Electronic Resource
    Hydration of small anions: Calculations by the AM1 semiempirical method (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 350-358 
    Details
    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 AM1 semiempirical molecular orbital method has been used to calculate successive heats of hydration of small anions, including hydride, hydroxide, and the halogen ions, for cluster sizes up to 11 water molecules surrounding the central anion. Heats of hydration agree with available experimental data to within a few kcal/mol. Structures, however, do not always agree well with available ab initio calculations on clusters with one or two water molecules. The results indicate that the AM1 semiempirical technique applied to finite-sized clusters must be used with caution in understanding how hydration affects the chemical reactions of anions.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120308
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  • 7
    Electronic Resource
    Electronic Resource
    Electrostatic energy calculations by a Finite-difference method: Rapid calculation of charge-solvent interaction energies (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 768-771 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Finite-difference Poisson-Boltzmann (FDPB) methods allow a fast and accurate calculations of the reaction field (charge-solvent) energies for molecular systems. Unfortunately, the energy in the FDPB calculations includes the self-energies and the finite-difference approximation to the Coulombic energies as well as the reaction field energy. A second finite-difference calculation, in a uniform dielectric, is therefore necesssary to eliminate these contributions. In this article we describe a rapid and accurate method to calculate the self energy and finite-difference Coulombic energies in a uniform dielectric thus eliminating the need for a second finite-difference calculation. The computational savings for this method range from a factor of 4 for a typical protein to a factor of 103 for small molecules. © 1992 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130610
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  • 8
    Electronic Resource
    Electronic Resource
    Solving the finite-difference non-linear Poisson-Boltzmann equation (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 1114-1118 
    Details
    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 Poisson-Boltzmann equation can be used to calculate the electrostatic potential field of a molecule surrounded by a solvent containing mobile ions. The Poisson-Boltzmann equation is a non-linear partial differential equation. Finite-difference methods of solving this equation have been restricted to the linearized form of the equation or a finite number of non-linear terms. Here we introduce a method based on a variational formulation of the electrostatic potential and standard multi-dimensional maximization methods that can be used to solve the full non-linear equation. © 1992 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130911
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  • 9
    Electronic Resource
    Electronic Resource
    A molecular orbital study of the interactions of acrylic polymers with aluminum: Implications for adhesion (1990)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 28 (1990), S. 3185-3219 
    Details
    ISSN: 0887-624X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present results of molecular orbital thory calculations of the interactions of acrylic polymers with aluminum, with a view toward understanding the nature of chemical bonding at the corresponding polymer-metal interfaces. The reported results are for the interactions of polymer model compounds with metal atoms (as opposed to our ongoing studies with metal surfaces). As such, the results relate to experimental studies where small dosages of metal atoms are evaporated onto polymer surfaces in pristine high vacuum environments. Our studies have been conducted within the theoretical framework of Hartree-Fock molecular orbital theory. We find that aluminum atoms interact primarily with the carbonyl group of acrylic polymers. The reaction proceeds by the metal atoms interacting with both the carbon and the oxygen atoms of the carbonyl functionality. This weakens the C=O bond. Finally, the carbonyl bond loses double bond character, and strong AL - O bonds are formed. Our results are compared to experimental data, and the implications of the detailed nature of bonding for adhesion applications are discussed.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pola.1990.080281201
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  • 10
    Electronic Resource
    Electronic Resource
    Determining the chromophore in the amylopectin-iodine complex by theoretical and experimental studies (1994)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 32 (1994), S. 2257-2265 
    Details
    ISSN: 0887-624X
    Keywords: helix in amylopectin-iodine complex ; I4 unit in amylopectin-iodine complex ; spectra of amylopectin-iodine complex ; amylopectin-iodine chromophore composition ; amylopectin fine structures and complex formation ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A partial hydrolysis of amylose followed by the addition of iodine provides a spectrum almost identical to that of the amylopectin-iodine (API) complex suggesting the involvement of smaller “amylose-like” units in the API complex. Our theoretical studies on different polyiodine and polyiodide species suggest that a nearly linear I4 unit stabilized within the cavity of a small “amylose-like” helix is responsible for the characteristic API spectrum. Since there are 2.75 anhydroglucose residues (AGU) for every iodine atom in the amylose-iodine (AI) complex and a structural similarity exists between the API and the AI (amylose-iodine) complexes, we identify (C6H10O5)11I4 to be the chromophore in the API complex. © 1994 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pola.1994.080321207
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