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  • 1
    Electronic Resource
    Electronic Resource
    Molecular Dynamics Simulation of a Micellar System (1996)
    Springer
    Journal of molecular modeling 2 (1996), S. 330-340 
    Details
    ISSN: 0948-5023
    Keywords: MD simulation ; Micellar system ; Force field ; Water models
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We present the results of an atomistic molecular dynamics simulation based on the AMBER/OPLS force field applied to segments of isolated one-dimensional micelles, 2,3,6,7,10,11-Hexa-(1,4,7-Trioxaoctyl)-Triphenylene, in aqueous solution using the SPC/E water model. The quantities which we study include the intra-micellar monomer structure, e.g., the equilibrium monomer-monomer separation along the micelle, the micelle-water interface, which yields the effective micellar diameter, and the flexibility of the micelle in terms of its persistence length as a function of temperature. In addition, we determine the micelle size distribution at low concentration via the free enthalpy gain per monomer-monomer contact using a hydration shell model in combination with thermodynamic integration. Finally, we locate the isotropic-to-nematic transition by using our results as input for an analytical model.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s0089460020330
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular modeling of adsorption and ordering at solid interfaces (1997)
    Weinheim : Wiley-Blackwell
    Macromolecular Theory and Simulations 6 (1997), S. 287-316 
    Details
    ISSN: 1022-1344
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Interfaces between liquids and solid surfaces are of considerable scientific as well as technological interest, in particular in the context of the adsorption and organization of molecular films. In recent years the direct observation of the molecular structure and often even the dynamics of ordered monolayers at such hidden interfaces has been made possible by the rapid development in scanning probe microscopy. Nevertheless, there is still a lack of understanding with respect to the formation and organization of such films and their interaction with the experimental apparatus. Here computer modeling plays an increasing role as both the complexity of the interfaces and the available computer power increase. This article addresses the application of phenomenological molecular modeling to physisorption at solid surfaces with a special emphasis on the liquid-solid interface. The paper presents an overview over different modeling approaches and illustrates their application in a series of examples ranging from the simulation of adsorption isotherms of small molecules to the prediction of the structure of physisorbed layers for larger molecules.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mats.1997.040060201
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  • 3
    Electronic Resource
    Electronic Resource
    Novel chiral poly(para-phenylene) derivatives containing cyclophane-type moieties (1997)
    Weinheim : Wiley-Blackwell
    Macromolecular Chemistry and Physics 198 (1997), S. 2623-2650 
    Details
    ISSN: 1022-1352
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The introduction of cyclic ansa-substituents allows for the synthesis of soluble poly-(para-phenylene)s PPP's possessing main chain chirality. The novel chiral PPP's represent an attractive combination of π-conjugated character and chirality. We have synthesized open chain (single-stranded) as well as ladder-type chiral PPP's. The single-stranded chiral PPP's exhibit temperature-dependent changes of chiroptical properties. The behaviour should be assigned to conformational changes. The chiral ladder polymers contain the cyclophane loops exclusively on one side of the molecular board and are characterized by an unexpectedly high chiroptical activity of the π-π*-transition. They are potential candidates to study non-linear chiroptical properties and to investigate circulary polarized luminescence (photo- and electroluminescence) effects.
    Additional Material: 19 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/macp.1997.021980901
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  • 4
    Electronic Resource
    Electronic Resource
    A model ladder polymer physisorbed on a Lennard-Jones surface (1994)
    Weinheim : Wiley-Blackwell
    Macromolecular Theory and Simulations 3 (1994), S. 677-693 
    Details
    ISSN: 1022-1344
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The ladder or band polymer considered here differs from “ordinary” main chain polymers through its strongly elongated cross section as opposed to the usually assumed cylindrical cross section of the latter. This cross sectional shape anisotropy and the attendant anisotropy of the bending stiffness give rise to a competition between the polymer's adsorption energy and its undulation entropy. Following the self-consistent field approach the present work studies the effects due to this competition in terms of the orientation order parameter of the ladder plane and the normal distribution of the polymer with respect to a smooth Lennard-Jones surface. In particular, we show that it is possible to induce abrupt orientation changes of the ladder-plane by only slight variations of the torsion and bending persistence lengths of the polymer or the polymer-surface interaction.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mats.1994.040030404
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  • 5
    Electronic Resource
    Electronic Resource
    Modeling of polyvinylpyrrolidone and polyvinylimidazole in aqueous solution (1998)
    Weinheim : Wiley-Blackwell
    Macromolecular Theory and Simulations 7 (1998), S. 567-577 
    Details
    ISSN: 1022-1344
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: We present the results of a molecular modeling investigation of iso-, syndio-, and atactic polyvinylpyrrolidone (PVP) and polyvinylimidazole (PVI) 20-mers in aqueous and ionic solutions at ambient conditions using the AMBER force filed in conjunction with the SPC/E water model. The PVP-water and PVI-water interactions were parameterized using solution properties of monomer-analogous molecules. Simulation of isolated oligomers in aqueous solution provided the structural (pair correlation functions, coordination numbers) and dynamic (residence times) characteristics of the polymer-water ‘interface’. Analysis of the oligomer conformational statistics permitted the construction of polymer conformations in an aqueous environment and the computation of characteristic ratios and structure factors. Finally, the oligomer conformational behavior was studied in the presence of sodium benzenesulfonate using the particle mesh Ewald technique.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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