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  • 1
    Electronic Resource
    Electronic Resource
    Simple models for interactions of linear polymers in dilute solutions (1991)
    s.l. : American Chemical Society
    Macromolecules 24 (1991), S. 1535-1548 
    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/ma00007a015
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  • 2
    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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  • 3
    Electronic Resource
    Electronic Resource
    On the pressure equation for chain molecules (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 664-674 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The pressure equation is derived for fluids containing chain molecules interacting with site–site potentials. Three models are considered: a flexible chain with harmonic potentials for bond-length and bond-angle variations, a flexible chain in the limit as the force constants for the vibrations become infinite, and a chain where bond angles and lengths are rigidly constrained to their equilibrium values. In the flexible model, the pressure is found to depend on only site–site correlations and contains both inter- and intramolecular contributions. Forces arising from angular potentials, however, do not appear in the equation. In the limit as the force constants for internal vibration become infinite, the intermolecular contribution to the pressure remains a function of pair correlations, but the intramolecular term becomes a function of chain orientation and depends on three-site correlations. The result is consistent with an expression used previously for dimers and trimers, but disagrees with a site–site equation previously used to study longer chains. The equation of state for the rigidly constrained model takes the same functional form as the equation for the infinitely stiff model. However, the two-molecule correlation function appearing in the rigid equation differs from its stiff counterpart as a result of the imposed constraints.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453562
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  • 4
    Electronic Resource
    Electronic Resource
    Theory and simulation of the swelling of polymer gels (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 404-418 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A combined discontinuous molecular dynamics and Monte Carlo simulation technique is used to study the swelling of athermal, continuous-space, near-perfect, trifunctional polymer networks containing hard chains of lengths 20 and 35 immersed in an athermal hard-sphere solvent. The swelling simulations are conducted under conditions of constant pressure and chemical potential. A simple, analytical theory for gel swelling is presented in which the gel free energy is calculated as the sum of an elastic, affine-type term, and a liquidlike mixing term that is based on the generalized-Flory dimer equation of state. The theory shows good agreement with our simulation results for the gel properties at swelling equilibrium. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481806
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  • 5
    Electronic Resource
    Electronic Resource
    Pressure–volume properties of endlinked hard-chain polymer networks (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 7556-7573 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Equilibrium molecular dynamics simulations are used to obtain the pressure and configurational chain properties of near-perfect, off-lattice, trifunctional hard-chain networks of chain lengths 20, 35, 50, and 100, and of tetrafunctional hard-chain networks of chain lengths 20, 35, and 50 over a range of packing fractions. Our simulation results show that the variation of network pressure with density is similar to that of uncrosslinked chain systems of the same chain length, except at low densities where the network pressure shows a negative region, as first observed by Escobedo and de Pablo. We present a theoretical treatment leading to an analytical expression for the network pressure as the sum of liquid-like and elastic contributions. The liquid-like contribution is obtained by extending the generalized Flory-dimer theory to networks, and the elastic contribution is obtained by treating the network as a set of interpenetrated dendrimers and using an ideal chain-spring analogy to calculate the free energy. The theoretical predictions for network pressure are in good agreement with simulation data. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478659
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  • 6
    Electronic Resource
    Electronic Resource
    Efficient techniques for computer simulations of heteroepitaxial growth (1990)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 56 (1990), S. 1971-1973 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A new discrete Monte Carlo technique suitable for simulations of the kinetics of heteroepitaxial crystal growth has been developed and tested on a 103 atom system. The technique offers sizable speed advantages over previous simulation methods and allows for realistic three-dimensional studies of the kinetics of both pseudomorphic and misfit growth modes and of the transformation between them. Elements of the method are of general utility and can also be used to substantially improve the efficiency of continuous-space Monte Carlo and molecular dynamics simulations of growth and other atomic transformations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.103014
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  • 7
    Electronic Resource
    Electronic Resource
    Protein partitioning at the isoelectric point: Influence of polymer molecular weight and concentration and protein size (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 38 (1991), S. 986-994 
    Details
    ISSN: 0006-3592
    Keywords: protein partitioning ; polyethyleneglycol/dextran systems ; isoelectric point ; polymer molecular weight ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: We report the partition coefficient, Kp′ at the isoelectric point of lysozyme, chymotrypsinogen A, albumin, transferrin, and catalase in 64 different polyethylene(PEG)/ dextran(Dx)/water systems. We study the trends of the partition coefficient with protein type, polymer concentration, and polymer molecular weight. We find that the partition coefficient decreases with increasing tie line length for lysozyme, albumin, transferrin, and catalase for which Kp is less than 1, but increases for chymotrysinogen for which Kp is larger than 1. The effect of the tie line length on the partition coefficient is larger for the large proteins than for the small proteins. The partition coefficient decreases with increasing protein molecular weight except for lysozyme suggesting that lysozyme is present as a dimer or a trimer. The partition coefficient decreases with increasing PEG molecular weight, but the magnitude of the increase is larger for the smaller PEG molecular eights and tends to level of at high PEG molecular weight. The partition coefficient increases with increasing dextran (Dx) molecular weight for chymotrypsinogen but decreases for catalase. The partition coefficients of lysozyme, albumin, and transferrin increase with increasing Dx molecular weight from Dx 104 to Dx 1.1 × 105 and then slightly decrease from Dx 1.1 × 105 to Dx 5 × 105. The experimental results are analyzed using a statistical thermodynamics model. The experimental results are analyzed using a statistical thermodynamics model. The experiments suggest that protein partitioning at the isoelectric point in aqueous two-phase systems is strongly related to the size of the proteins and polymers. Finally, the impossibility of obtaining data completely independent of polymer concentration is emphasized.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260380905
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  • 8
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    Simple models for interactions of linear polymers in dilute solutions (1991)
    American Chemical Society
    Details
    Publication Date: 1991-04-01
    Print ISSN: 0024-9297
    Electronic ISSN: 1520-5835
    Topics: Chemistry and Pharmacology , Physics
    Published by American Chemical Society
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  • 9
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    Simple Lattice Gas with Realistic Phase Changes (1972)
    American Physical Society
    Details
    Publication Date: 1972-01-31
    Print ISSN: 0031-9007
    Electronic ISSN: 1079-7114
    Topics: Physics
    Published by American Physical Society
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  • 10
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    Efficient techniques for computer simulations of heteroepitaxial growth (1990)
    American Institute of Physics
    Details
    Publication Date: 1990-05-14
    Print ISSN: 0003-6951
    Electronic ISSN: 1077-3118
    Topics: Physics
    Published by American Institute of Physics
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