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  • 1
    Electronic Resource
    Electronic Resource
    Equation of state for persistent-flexible liquid-crystal polymers. Comparison with poly(γ-benzyl-L-glutamate) in dimethylformamide (1990)
    s.l. : American Chemical Society
    Macromolecules 23 (1990), S. 1192-1196 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00206a043
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  • 2
    Electronic Resource
    Electronic Resource
    Gibbs-Ensemble Molecular Dynamics: A New Method for Simulations Involving Particle Exchange (1996)
    Springer
    Journal of molecular modeling 2 (1996), S. 319-326 
    Details
    ISSN: 0948-5023
    Keywords: Gibbs-Ensemble MD ; Monte Carlo ; Particle exchange ; Adsorption
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We discuss a novel simulation method suitable for simulating phenomena involving particle exchange. The method is a molecular dynamics version of the Gibbs-Ensemble Monte Carlo technique, which has been developed some years ago for the direct simulation of phase equilibria in fluid systems. The idea is to have two separate simulation boxes, which can exchange particles or molecules in a thermodynamically consistent fashion. We discuss the general idea of the Gibbs-Ensemble Molecular Dynamics technique and present examples for different simple atomic and molecular fluids. Specifically we will discuss Gibbs-Ensemble Molecular Dynamics simulations of gas-liquid and liquid-solid equilibria in Lennard-Jones systems and in hexane as well as an application of the method to adsorption.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s0089460020319
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  • 3
    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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  • 4
    Electronic Resource
    Electronic Resource
    Simulation of Surface Excess Concentrations for a Binary Hydrocarbon Mixture on Graphite (1997)
    Springer
    Journal of molecular modeling 3 (1997), S. 315-320 
    Details
    ISSN: 0948-5023
    Keywords: Keywords: Molecular Dynamics simulation ; adsorption ; isotherm ; hydrocarbon ; graphite
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We perform Molecular Dynamics simulations of thin hydrocarbon films adsorbed on the basal plane of graphite to determine structural and thermodynamic properties. Specifically we study the behaviour of liquid benzene/n-heptane mixtures. The intra adsorbate and the adsorbate-substrate interactions are described using a phenomenological force field whose careful parameterization will be reported in a following paper. The foremost quantity we calculate is the adsorption isotherm, i.e. the surface excess concentration as a function of the benzene bulk mole fraction at T = 283 K, which is in quite reasonable agreement with the experiment. Along with the isotherm we compare the surface induced ordering of the two components in terms of order parameter profiles.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s008940050044
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  • 5
    Electronic Resource
    Electronic Resource
    Simulation of Adsorption Isotherms of Water on Ionic Surfaces (1997)
    Springer
    Journal of molecular modeling 3 (1997), S. 347-354 
    Details
    ISSN: 0948-5023
    Keywords: Keywords: Molecular dynamics ; Monte Carlo ; adsorption ; water ; sodium chloride ; calcium carbonate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The intention of this work is to aid the construction of a water model capable of describing bulk water in contact with ionic surfaces. The model should be sufficiently simple to be useful for simulating large systems. Here, the extended simple point charge (SPC/E) water model, which is one of the most commonly used descriptions of bulk water, was tested in a strongly heterogeneous system. Simulations were carried out on the NaCl(100) and the calcite(10¯14) surfaces, described in terms of Lennard-Jones and Coulomb potentials. On the NaCl surface Molecular Dynamics simulations show that SPC/E water forms clusters due to its high permanent dipole moment. Better agreement with the experimental adsorbate structure was achieved by reducing the water dipole moment to its gas phase value. On the calcite surface adsorption isotherms were simulated using a Molecular Dynamics-Monte Carlo hybrid technique, which consists of a normal Molecular Dynamic simulation with randomly chosen insertion and removal Monte Carlo steps repeated after a constant time period. The method is tested by calculating adsorption isotherms for two Lennard-Jones systems, i.e. methane in contact with the graphite basal plane and with the zeolite silicalite (ZSM5), for which we obtain excellent agreement with the experimental isotherms. For calcite, however, the simulated adsorption isotherms again show a strong dependence on the choice of the dipole moment. The SPC/E value yields a strongly exaggerated coverage, whereas the gas phase value severely underestimates the coverage in comparison with the experiment. From our results we draw the conclusion that a fixed charged model is not recommendable for the simulation on ionic surfaces, and that it is highly desirable to include variable polarization.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s008940050049
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  • 6
    Electronic Resource
    Electronic Resource
    Global Potential Energy Minima of SPC/E Water Clusters without and with Induced Polarization Using a Genetic Algorithm (1999)
    Springer
    Journal of molecular modeling 5 (1999), S. 281-286 
    Details
    ISSN: 0948-5023
    Keywords: Keywords  Global energy minimum ; Genetic algorithm ; Water cluster ; Polarization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The global minimum potential energy structures of water clusters, (H2O) n , n = 2-14, have been calculated for the SPC/E (Simple Point Charge/Extended) model and a recent fluctuating charge version of the latter using a simple genetic algorithm. The SPC/E cluster geometries are in good agreement with previous TIP3P (Transferable Intermolecular Potential-3 Point) and TIP4P (Transferable Intermolecular Potential-4 Point) calculations as well as the interpretation of experimental measurements. In contrast to this, the polarizable version of the SPC/E model, which is based on the fluctuating charge approach, deviates rather strongly for n=6 with few exceptions. However, comparing the polarizable model to ab initio results for identical cluster geometries we find reasonable agreement for the magnitude of the average molecular dipole moment, the corresponding energy per molecule, and the average oxygen-oxygen distance as functions of n.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s0089490050281
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  • 7
    Electronic Resource
    Electronic Resource
    Soft repulsions in a lattice model for liquid crystalline order in self-assembling systems (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 7308-7309 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Herzfeld and co-workers have developed a lattice model describing the coupling between self-assembly and liquid crystalline order in aqueous solutions of amphiphilic molecules. Even for simple assembly into rod-like aggregates of constant cross section, they find unexpectedly complex phase behavior. Here we propose a direct extension of the earlier model to incorporate soft repulsions. The main effects are illustrated for labile rod-like aggregates. We show that the phase behavior of self-assembling systems is very sensitive to the steepness of repulsions between particles in certain parts of the phase diagram.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457303
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  • 8
    Electronic Resource
    Electronic Resource
    Comparative molecular dynamics simulation study of the benzene–graphite and the benzene–1,12-dodecanediol–graphite interface (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 3930-3939 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using the molecular dynamics simulation technique, we study the effect of a highly ordered physisorbed alkyl monolayer on the surface induced liquid structure near a smooth solid–liquid interface. The system considered here is 1,12-dodecanediol adsorbed at the benzene–graphite interface. We compare the results on the graphite–1,12-dodecanediol–benzene interface to previous simulations on the bare graphite–benzene interface. We find that the surface induced liquid structure near the adsorbate covered interface differs from the structure induced by the bare interface only within the first solvation shell. Beyond the first solvation shell, there is no discernible difference, even though the surface induced structure is still pronounced. In addition, we study the structure of the hydrogen bond stabilized molecular adsorbate network. Here we find that the hydrogen bonds link the 1,12-dodecanediol molecules in a chain-like fashion across the boundaries of the herringbone structure formed by the adsorbate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466328
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  • 9
    Electronic Resource
    Electronic Resource
    A molecular-dynamics simulation study of water on NaCl(100) using a polarizable water model (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 12097-12107 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We carry out molecular-dynamics simulations of the water–NaCl(100) interface. The study includes the bulk interface at T=298 K and thin physisorbed films for coverages ranging from 0 to 1.5 at T=140 K. We use an efficient SPC/E based fluctuating charge water model to account for polarization effects. The water model is tested calculating cluster, gas, and liquid phase properties of neat water as well as structural and dynamic properties of solutions containing Na+-, Cl−-, and Ca2+-ions. For the bulk water–NaCl(100) system we analyze the surface induced hydration shell structure as well as residence times and the dipole orientation autocorrelation near the surface. At the low temperature we calculate the coverage dependence of the isosteric heat of adsorption, which is compared to available experimental data, including the coverage dependence of the adsorbate structure and dynamics. We note that our simulations support the formation of the (1×1) superstructure seen in helium scattering experiments. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479145
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  • 10
    Electronic Resource
    Electronic Resource
    Liquid benzene confined between graphite surfaces. A constant pressure molecular dynamics study (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 5405-5417 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We derive expressions for the internal and external stress tensor for a molecular system which is periodic in two dimensions and confined by an external potential along the third dimension. Based on the external pressure, we propose an extended-phase-space constant pressure molecular dynamics simulation method. We apply this method to simulations of liquid benzene confined between two graphite surfaces. The intramolecular interactions are thereby adopted from the amber force field, whereas the liquid-surface interaction is described in terms of a static external potential acting on the benzene molecules. Our results test the method and provide a molecular picture of the surface induced structure of the liquid as well as its dynamical behavior near the surface. We find that the surface affects the structure of the liquid on a length scale significantly larger than the direct range of the liquid-surface potential. Additionally, we observe a fast exchange of benzene molecules between the first and second liquid layer adjacent to the surface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466223
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