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  • 1
    Electronic Resource
    Electronic Resource
    Monte-Carlo simulation of polymers confined between flat plates (1990)
    s.l. : American Chemical Society
    Macromolecules 23 (1990), S. 1865-1872 
    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/ma00208a052
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  • 2
    Electronic Resource
    Electronic Resource
    Microscopic equations-of-state for hydrocarbon fluids: effect of attractions and comparison with polyethylene experiments (1993)
    s.l. : American Chemical Society
    Macromolecules 26 (1993), S. 2655-2662 
    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/ma00063a002
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  • 3
    Electronic Resource
    Electronic Resource
    Behavior of starlike polymers between walls (1991)
    s.l. : American Chemical Society
    Macromolecules 24 (1991), S. 709-713 
    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/ma00003a013
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  • 4
    Electronic Resource
    Electronic Resource
    Monte Carlo calculation of the osmotic second virial coefficient of off-lattice athermal polymers (1992)
    s.l. : American Chemical Society
    Macromolecules 25 (1992), S. 3979-3983 
    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/ma00041a021
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  • 5
    Electronic Resource
    Electronic Resource
    Integral equation theory for the adsorption of chain fluids in slitlike pores (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 3749-3755 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The adsorption of hard chains in slitlike pores is studied via an integral equation theory. The theory uses the growing adsorbent model in conjunction with the polymer reference interaction site model (polymer-RISM) theory to predict the wall–fluid correlation functions; wall–fluid and fluid–fluid correlations are treated using the Percus–Yevick closure relations. The theory is compared to Monte Carlo simulation data for the density profiles of 4-mers and 8-mers in slitlike pores; the theory is fairly accurate, though it tends to overestimate the density at the wall at low densities and underestimate the density at the wall at high densities. The theory also underestimates the amplitude of the oscillations in the density profile. The theory is very accurate, however, for the adsorption isotherm of 4-mers and 8-mers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461797
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  • 6
    Electronic Resource
    Electronic Resource
    Equations of state for star polymers (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3943-3948 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Monte Carlo simulations are performed to determine the equation of state of star polymers which are modeled as a collection of freely- jointed hard spheres with a central bead that has arms of equal length protruding from it. Three- and four-arm stars are considered with three and five beads per arm, respectively. The generalized-Flory dimer theory is extended to star and branched molecules. The theory's predictions for the compressibility factor are in good agreement with the simulation data for the model star polymers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460671
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  • 7
    Electronic Resource
    Electronic Resource
    Local structure of fluids containing chain-like molecules: Polymer reference interaction site model with a Yukawa closure (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 5315-5321 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The local structure of fluids composed of chain-like molecules (modeled as a pearl necklace of freely jointed hard spheres) is investigated via an integral equation approach. A Yukawa closure for the direct correlation function is used in the framework of polymer-RISM theory. This introduces two free parameters which are chosen by matching the theory's predictions for the compressibility and the contact value of the site–site distribution function, to an equation of state and simulation data, respectively. The theory shows good agreement when compared to Monte Carlo simulations of tangent diatomics, and freely jointed 4-mers, and 8-mers. Methods for estimating the contact value of the site–site distribution function are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459650
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  • 8
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of hard chain–hard sphere mixtures in slitlike pores (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4827-4837 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of mixtures of hard chains (modeled as a pearl necklace of freely jointed hard spheres) and hard spheres in slitlike pores is studied using a canonical ensemble Monte Carlo method. Simulation results for the density profiles in pores with wall separations varying from two to ten hard sphere diameters are presented at overall volume fractions of 0.12 and 0.34, and the effect of pore size, chain concentration, and chain length on the structure of the chains is investigated. It is found that the chains are depleted at the wall at the lower density, but enhanced at the wall (relative to the center of the pore) at the higher density; this depletion increases as the chain length is increased. It is found that the enhancement of monomers and depletion/enhancement of chains at the wall becomes more marked as the pore size is increased. As all the pores we study are integer multiples of the bead diameter, we do not observe the oscillatory variation of the wall density with wall separation which is expected at high densities. The fluid is uniform in the middle of the larger pores, but is not uniform anywhere in the smaller pores. At the same total packing fraction, increasing the mole fraction of the monomers tends to remove the chains from the wall and also make the oscillations in the chain profile more pronounced. The density of end sites of the chain at the wall is higher than it is for middle sites. In the smaller pores, the chains are found to be flattened in the direction perpendicular to the walls; in large pores the fluid in the middle of the pore is essentially uniform.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456721
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  • 9
    Electronic Resource
    Electronic Resource
    Site–site correlations in short chain fluids (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4453-4461 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Intramolecular and intermolecular site–site correlations in short chain fluids are obtained via Monte Carlo simulation for volume fractions ranging between 0.05 and 0.35. The chains are modeled as pearl necklaces of freely jointed hard spheres; chains composed of 4 and 8 beads are studied. The intramolecular distribution between a pair of beads separated by a fixed number of segments along the chain is found to be remarkably independent of the position of the pair along the chain. At low densities the intermolecular site–site pair distribution function at contact is found to be much less than one due to the "correlation hole'' effect. The contact value increases as the density is increased, and decreases as the chain length is increased. We use the intramolecular correlations measured to obtain polymer reference interaction site model predictions for the intermolecular site–site distribution function. We find that the theory accurately reproduces the local structure of the fluid, but significantly overestimates the contact value of the distribution function, especially at low densities. A comparison of freely jointed chain results with simulations of chains with fixed bond angles and torsional rotations treated in the rotational isomeric state approximation shows that the correlation hole is more pronounced in freely jointed chains. We test a superposition approximation used to evaluate the three body term in the pressure equation for chain molecules. We find that the three-body term is sizeable, and that the superposition approximation significantly underestimates the three-body contribution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458728
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  • 10
    Electronic Resource
    Electronic Resource
    Density functional theory and Monte Carlo simulations for hard sphere fluids in square and rectangular channels (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 5795-5800 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The density distribution of hard spheres in square and rectangular channels is studied using density functional theory and grand canonical ensemble Monte Carlo simulations. The theory uses the weighted density approximation for the excess Helmholtz free energy functional with the Curtin–Ashcroft approximation for the weighting function. The theoretical predictions are in good quantitative agreement with the simulations except for very high densities. The theory predicts pronounced layering in the channel as the density is increased, with high values of density at the surfaces and even higher densities at the corners where any two surfaces meet. Interesting interference effects are observed in the density profiles when compared to the case of a hard sphere fluid in slitlike pores. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1456025
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