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  • 1
    Electronic Resource
    Electronic Resource
    The structure of a rotational isomeric state alkane melt near a hard wall: Comparison of density functional theory with related theories (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3431-3439 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density functional theory is applied to inhomogeneous, rotational isomeric state polymer melts. In particular, a melt of tridecane near a hard wall is investigated, and the variation of polymer–wall correlation functions as a function of packing fraction is of primary interest. In addition to the evaluation of the wall–polymer density profile and the fractional distribution of sites, we use the relation between pressure and contact density to calculate the equation of state of the bulk. Agreement with the generalized Flory dimer equation of state is excellent, and this, in conjunction with our earlier comparison [Sen et al. J. Chem. Phys. 101, 9010 (1994)] with full, multichain simulation, indicates that the density functional theory gives an accurate description of inhomogeneous polymer melts. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469216
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  • 2
    Electronic Resource
    Electronic Resource
    A modified self-consistent-field theory: Application to a homopolymer melt near a hard wall (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 1635-1640 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A modified self-consistent-field (SCF) theory is introduced and applied to hard-site Gaussian chains at meltlike density in contact with a hard wall. The traditional Edwards, quantum theoretical approach to inhomogeneous polymeric systems is used, but the solvent induced potential is calculated by density functional (DF) methods where the polymer reference interaction site model (PRISM) theory is used to calculate the "input'' for the potential calculation. Specific calculations were performed with DF theory, Helfand–Tagami SCF theory, and modified-SCF theory. It is seen that the modified-SCF theory is capable of capturing the major structural features predicted by DF theory, and it promises to be a useful bridge between the SCF and DF theories. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469735
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  • 3
    Electronic Resource
    Electronic Resource
    Compressibility-Based Hard-Site Models of Linear Polyethylene and the Normal Alkanes (1995)
    s.l. : American Chemical Society
    Macromolecules 28 (1995), S. 3275-3281 
    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/ma00113a032
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  • 4
    Electronic Resource
    Electronic Resource
    Symmetric diblock copolymer thin films confined between homogeneous and patterned surfaces: Simulations and theory (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 9996-10010 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have investigated the ability of a simple phenomenological theory to describe the behavior of symmetric diblock copolymer thin films confined between two hard surfaces. Prior knowledge of the morphology in the confined films is crucial for applying this theory to predict the phase diagram of such systems. Taking advantage of our observations in Monte Carlo simulations, we use the theory to construct phase diagrams for thin films confined between patterned-homogeneous surfaces, and obtain good agreement with our results of simulations. Two conditions are essential for obtaining long-range ordered perpendicular lamellae: a lower stripe-patterned surface with the surface pattern period Ls comparable to the bulk lamellar period L0, and an upper neutral or weakly preferential surface. We have also examined the undulation of perpendicular lamellae between two hard surfaces. For the cases of two homogeneous (preferential) surfaces and patterned-preferential surfaces, our calculations using the phenomenological theory indicate that the amplitudes of the undulation are on the same order of magnitude as observed in our Monte Carlo simulations, and are one order of magnitude larger than previously reported. The theory, however, is unable to capture the shape of the undulation. For the case of patterned-neutral surfaces, we find that an earlier analysis is unable to yield the undulations that would stabilize the perpendicular lamellar morphology. We have addressed this issue and obtained undulations that are consistent with our observations from Monte Carlo simulations. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481635
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  • 5
    Electronic Resource
    Electronic Resource
    On the simulation of vapor–liquid equilibria for alkanes (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 9905-9911 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Monte Carlo simulation study has been conducted to assess the ability of recently proposed force fields to predict orthobaric densities, second virial coefficients, and P-V-T data for short and long alkanes. A new, modified force field is proposed that provides good agreement with experimental phase equilibrium and second virial coefficient data over wide ranges of temperature and chain length. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476429
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  • 6
    Electronic Resource
    Electronic Resource
    The interfacial thickness of symmetric diblock copolymers: Theory and experiment (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 3023-3027 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A recent application of density functional theory to the structure and thermodynamics of the ordering of symmetric, tangent hard site, diblock copolymers [S. K. Nath et al., J. Chem. Phys. 106, 1950 (1997)] predicted an interfacial thickness larger than would be expected from previous self-consistent-field studies of thread chains. Here we compare the theoretical predictions with the few experimental measurements of interfacial thickness in symmetric diblocks. It is observed that predictions of the thickness of the interface are sensitive to the details of the monomer structure included in the underlying model, and that the range of the experimental measurements is spanned by the two theoretical models. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475696
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  • 7
    Electronic Resource
    Electronic Resource
    Density functional theory of molecular structure for thin diblock copolymer films on chemically heterogeneous surfaces (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 7483-7490 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A density functional theoretical formalism is applied to study the ordering of block copolymers near patterned surfaces. This formalism is capable of resolving with molecular-level detail the structure of the system in the directions parallel and perpendicular to an interface. The results of theoretical predictions are in good agreement with those of molecular simulations. This formalism permits a systematic study of the effects of temperature, chain architecture, surface–polymer interaction energy, and pattern shape and size on the surface-induced ordering that occurs in systems consisting of block copolymers deposited on chemically heterogeneous surfaces. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478651
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  • 8
    Electronic Resource
    Electronic Resource
    The ordering of symmetric diblock copolymers: A comparison of self-consistent-field and density functional approaches (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 1950-1960 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Polymer reference interaction site model (PRISM) based density functional (DF) theory is used to evaluate the structure and thermodynamics of structurally symmetric, freely jointed, diblock chains with 0.50 volume fraction. These results are compared to the results of self-consistent-field (SCF) theory. Agreement between the predictions of the SCF and DF theories is found for the lamella spacing well above the order–disorder transition (ODT) and for the qualitative behavior of the interfacial thickness as a function of both chain length and Flory–Huggins χ parameter. Disagreement is found for the magnitude of the interfacial thickness where DF theory indicates that the thickness is 1.7±0.2 times larger than that predicted by SCF theory. It appears that behavior on the monomer length scale is sensitive to system specific details which are neglected by SCF theory. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473332
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  • 9
    Electronic Resource
    Electronic Resource
    New forcefield parameters for branched hydrocarbons (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 10837-10844 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new set of united-atom force field parameters is proposed for simulating the phase equilibria of branched alkanes. These parameters complement the already existing set of Nath, Escobedo, and de Pablo revised (NERD) [Nath et al., J. Chem. Phys. 105, 4391 (1998); Nath and de Pablo, Mol. Phys. 98, 231 (2000)] force field parameters. The proposed force field is used to study vapor–liquid equilibria for various isomers of alkanes up to C8. Results of simulations are found to be in good agreement with available experimental data. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1418731
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  • 10
    Electronic Resource
    Electronic Resource
    A new united atom force field for α-olefins (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 3612-3616 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new united-atom force field is proposed for α-olefins. The proposed force field is used to study vapor–liquid equilibria for pure components and binary mixtures. Results of phase equilibria simulations are found to be in good agreement with available experimental data. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1343487
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