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  • 1
    Electronic Resource
    Electronic Resource
    Nonrandom behavior in multicomponent lattice mixtures: Effects of solute size and shape (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 10282-10291 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new lattice theory is proposed to describe nonrandom behavior for multicomponent mixtures of monomers, for mixtures of monomers interacting with a polymer, and for mixtures of monomers at a surface. Based on concepts first proposed by Ono and Kondo, this new approach allows one to derive local densities around each species taking into account molecular interactions as well as molecular geometry and lattice structure. This approach can be used to describe a number of very different systems in the framework of a single model. The generalizations presented here are rigorous in that no assumptions beyond those of the original (binary) theory are needed in order to treat multicomponent mixtures of molecules of different sizes and shapes. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474065
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  • 2
    Electronic Resource
    Electronic Resource
    Lattice density functional theory predictions of order–disorder phase transitions (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 2361-2366 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Calculations of lattice density-functional theory (DFT) are performed for systems that have both attractive and repulsive forces. Order–disorder phase transitions are observed. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480802
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  • 3
    Electronic Resource
    Electronic Resource
    Monolayer adsorption of nonrandom mixtures (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 1240-1254 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A model for monomers on a lattice is presented based on local density calculations that were first proposed by Ono and Kondo in 1947 and recently generalized by Aranovich, Donohue, and co-workers. The model allows one to describe the adsorption behavior of molecules at a surface (or interface), and the phase behavior of adsorbed molecules, as well as of molecules in the bulk on the basis of short-range ordering in two and three dimensions. While there are prior lattice theories that predict nonrandom behavior for arbitrary lattice coordination numbers, the derivation of adsorption models from these theories is usually based on ideal fluid behavior in the bulk. However, the new adsorption model presented here is consistent in that molecular behavior in the bulk as well as in the adsorbed surface layer is based on identical assumptions. This is accomplished by calculating the total free energy of the system; the corresponding adsorption model follows through minimization of the free energy. This procedure is also used for deriving a new adsorption equation based on the quasi-chemical approximation to the Ising problem. Results from this equation are very similar to those obtained from the equation based on Ono–Kondo theory. When compared with lattice Monte Carlo computer simulations, the new adsorption models based on nonrandom mixing consistently show better agreement than those based on random behavior. For simplicity, the discussion of results is restricted to single-component systems. However, the new adsorption model based on Ono–Kondo theory is applicable to systems of arbitrary numbers of components without introducing any further assumptions. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479309
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  • 4
    Electronic Resource
    Electronic Resource
    A new model for lattice systems (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 7059-7063 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new model is derived for lattice systems (lattice gas and binary mixtures of monomers). This model is based on a generalization to three dimensions of the Ono–Kondo equations for the density profile near a flat surface. The internal energy is calculated and compared with previous models. Unlike many previous theories, this new model has the correct limiting behavior at infinite dilution, at high densities, when the interchange energy goes to zero and for the lattice gas. In addition, it displays the correct behavior for systems with very strong interactions (such as hydrogen bonds) in that it predicts that the energy saturates to a constant value at a low density. For one-component, monomer systems, the new theory also describes simulation data for square-well (off-lattice) molecules better than previous theories. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472507
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  • 5
    Electronic Resource
    Electronic Resource
    The theory of polymolecular adsorption (1992)
    s.l. : American Chemical Society
    Langmuir 8 (1992), S. 736-739 
    Details
    ISSN: 1520-5827
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/la00038a071
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  • 6
    Electronic Resource
    Electronic Resource
    A simple lattice model for phase transitions in block copolymers (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 5331-5337 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Phase transitions in copolymers are considered in terms of configurational probabilities. It is shown that ordering transitions in block copolymers appear as a stepped increase in the probability of a dominating configuration and a simultaneous decrease of the probabilities for other configurations. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1391452
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  • 7
    Electronic Resource
    Electronic Resource
    Modeling self-assembly in molecular fluids (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 7255-7268 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Equilibrium self-assembly in fluids is studied in the framework of the lattice density-functional theory (DFT). In particular, DFT is used to model the phase behavior of anisotropic monomers. Though anisotropic monomers are a highly idealized model system, the analysis presented here demonstrates a formalism that can be used to describe a wide variety of phase transitions, including processes referred to as self-assembly. In DFT, the free energy is represented as a functional of order parameters. Minimization of this functional allows modeling spontaneous nano-scale phase transitions and self-assembly of supramolecular structures. In particular, this theory predicts micellization, lamellization, fluid–glass phase transitions, crystallization, and more. A classification of phase transitions based on general differences in self-assembled structures is proposed. The roles of dimensionality and intermolecular interactions in different types of phase transitions are analyzed. The concept of primordial codes is discussed in terms of the structural variety of self-assembled systems. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1463060
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  • 8
    Electronic Resource
    Electronic Resource
    Adsorption on surfaces with molecular-scale heterogeneities (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 3851-3859 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Ono–Kondo lattice model for the density gradient near a surface is applied to surfaces where the adsorbate–adsorbent interactions are not homogeneous. While solving the general equations would be quite complex, relatively simple solutions can be obtained for periodic surfaces such as a checkerboard. It is shown that the adsorption behavior on surfaces with molecular-scale heterogeneities is very different from adsorption on surfaces where the surface heterogeneities are much larger than the size of the adsorbent molecules. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471038
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  • 9
    Electronic Resource
    Electronic Resource
    Nonrandom behavior of amphiphilic dimers in solution (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 3404-3413 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple lattice theory is developed for amphiphilic dimers. An analytical solution is derived by taking into account the most important configurations of nearest neighbors. Numerical calculations and Monte Carlo simulations were performed to compare with analytical solutions. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1286960
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  • 10
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    Equilibrium Limit of Diffusion Equation for Interacting Particles:  Are Bifurcations and Multiplicity of Correlation Functions an Artifact or Real? (2007)
    American Chemical Society
    Details
    Publication Date: 2007-08-01
    Print ISSN: 1520-6106
    Electronic ISSN: 1520-5207
    Topics: Chemistry and Pharmacology , Physics
    Published by American Chemical Society
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