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  • 1
    Electronic Resource
    Electronic Resource
    Equation of state for fluids containing chainlike molecules (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 396-404 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An equation of state for chain fluids has been derived through the r-particle cavity-correlation function (CCF) for chains obtained from sticky spheres; here r is the chain length. The r-particle CCF is approximated by a product of effective two-particle CCFs, accounting for nearest-neighbor correlations and next-to-nearest-neighbor correlations. For hard-sphere chain fluids (HSCF), the density dependence for nearest-neighbor effective two-particle CCFs is determined by the equation of Tildesley–Streett for hard-sphere dumbbells and that for next-to-nearest-neighbor effective two-particle CCFs by computer-simulation results for hard-sphere trimers. The final equation of state has a simple form which gives compressibility factors and second virial coefficients for homonuclear HSCFs covering a wide range of chain length (up to r=201) in excellent agreement with computer simulations. Satisfactory comparisons are also obtained between predicted and computer-simulation results for homonuclear HSCF mixtures, HSCFs containing side-chains and rings, and heteronuclear HSCFs (copolymers). © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470838
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  • 2
    Electronic Resource
    Electronic Resource
    A molecular-thermodynamic model for polyelectrolyte solutions (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 780-784 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Polyelectrolyte solutions are modeled as freely tangent-jointed, charged hard-sphere chains and corresponding counterions in a continuum medium with permitivity cursive-epsilon. By adopting the sticky-point model, the Helmholtz function for polyelectrolyte solutions is derived through the r-particle cavity-correlation function (CCF) for chains of sticky, charged hard spheres. The r-CCF is approximated by a product of effective nearest-neighbor two-particle CCFs; these are determined from the hypernetted-chain and mean-spherical closures (HNC/MSA) inside and outside the hard core, respectively, for the integral equation theory for electrolytes. The colligative properties are given as explicit functions of a scaling parameter Γ that can be estimated by a simple iteration procedure. Osmotic pressures, osmotic coefficients, and activity coefficients are calculated for model solutions with various chain lengths. They are in good agreement with molecular simulation and experimental results. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475438
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  • 3
    Electronic Resource
    Electronic Resource
    Polyelectrolyte solutions with stickiness between polyions and counterions (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 4952-4962 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Polyelectrolyte solutions are modeled as linear tangent-jointed charged hard-sphere chains and counterions embedded in a continuum medium; the stickiness between the polyions and the counterions beyond the territorial binding is taken into account as the short-range non-Coulombic perturbation. Expressions of thermodynamic properties derived are then consisted of two contributions. The chain contribution concerns the formation of polyion chains from the monomers. The sticky contribution accounts for the additional non-Coulombic stickiness, which is derived by solving the Ornstein–Zernike integral equation through the mean-spherical approximation (MSA) and the hypernetted-chain approximation (HNC). For the model solutions without stickiness between the polyions and the counterions, effects of polyion chain lengths, counterion sizes, counterion charges, and the dielectric constants on the thermodynamic properties are extensively studied. Comparisons of the osmotic pressures for the model solutions with those predicted from Manning's limiting law (LL), and where possible, with computer simulations are presented. For practical synthetic polyelectrolyte solutions, involving an adjustable parameter responsible for the additional stickiness, experimental thermodynamic properties can be described satisfactorily. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478381
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  • 4
    Electronic Resource
    Electronic Resource
    Fluids of hard-spheres with two sticky thin layers, liquid–liquid transition for pure substances (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 970-976 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Ornstein–Zernike integral equation was solved with the Percus–Yevick approximation for systems containing hard spheres having two adhesive thin layers. One of them is on the surface as usual to account for the ordinary attraction between molecules. The other is located inside the hard core to mimic the collapse of structures under high pressures. Baxter's factorization method was used to obtain the equation of state analytically. Besides the ordinary gas–liquid transition, liquid–liquid transition was also found in the region where the reduced densities are higher than one. The latter repeats qualitatively the recently discovered phenomena of high-density liquid and low-density liquid transition of pure water. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1379574
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  • 5
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation for the adsorption of diblock copolymers. I. In nonselective solvent (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 5937-5948 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Extensive Monte Carlo simulations have been performed to study the adsorption of diblock copolymers from a nonselective solvent on an impenetrable surface. The efforts were concentrated on depicting the microstructure of adsorption layers. In simulations, diblock copolymer molecules are modeled as self-avoiding linear chains composed of rA segments of A and rB segments of B, where the former is attractive to the surface while the latter is nonattractive. The adsorption information including segment density profiles, adsorption amount and isotherms, adsorption layer thickness, bound fraction and surface coverage were obtained by detailed analyses on comprehensive simulation data under various conditions. The microstructure of adsorption layers, primarily the profiles of the adsorbed segments corresponding to tails, loops, and trains, and the size distributions of these adsorption configurations are presented. As a whole, the adsorption layer thickness is mainly determined by the length of the nonattractive block. The effect of the adsorption energy and the chain composition f, the latter is the proportion of attractive segments A in a diblock copolymer chain, on various adsorption properties has been inspected. Comparisons between results of this work and those of previous simulations as well as corresponding experiments were made and many useful conclusions have been drawn. It is shown that the adsorption amount increases monotonically with the increase of f when the adsorption energy is relatively small. However, if the adsorption energy has a larger value, the adsorption amount exhibits a maximum at certain value of f dependent on the length of the block A and the magnitude of the adsorption energy. This trend coincides well with the experimental results of Tiberg et al. [Langmuir 10, 2294 (1994)] and Evers et al.'s SCF calculations [J. Chem. Soc., Faraday Trans. 86, 1333 (1990)]. Why some previous work failed to simulate this phenomenon is also explained. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1354184
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  • 6
    Electronic Resource
    Electronic Resource
    Lattice Monte Carlo simulation of polymer adsorption at an interface, 1. Monodisperse polymer (1998)
    Weinheim : Wiley-Blackwell
    Macromolecular Theory and Simulations 7 (1998), S. 105-111 
    Details
    ISSN: 1022-1344
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Adsorption of a monodisperse polymer at a solid-liquid interface is comprehensively studied by Monte Carlo simulation. The distributions of total segment density and different adsorption configurations including trains, loops and tails are obtained. Effects of reduced exchange interaction energies \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \varepsilon $\end{document}, bulk concentrations φ*, reduced adsorption energies \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \varepsilon_a $\end{document} and chain lengths r on those distributions are studied. Comparisons with predictions of the Scheutjens-Fleer (SF) theory are also provided. Generally, the chain molecules are more easily adsorbed at an interface in non-solvents than in good solvents. Longer chains are more likely to be adsorbed than shorter ones. The reduced adsorption energy and the bulk concentration have shown strong effects on the segment-density distributions. In addition, the thickness of the adsorption layer is mainly determined by the extension of tails into the bulk solution, which are in turn determined by the chain length. The trains, loops and tails are overwhelmingly short. On the other hand, the amounts of trains and loops are usually much greater than that of tails. Though not perfect, satisfactory agreement is found in comparison with the theoretical predictions of the SF theory.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Lattice Monte Carlo-simulation of polymer adsorption at an interface, 2Part 1: cf. ref.1. Polydisperse polymer (1998)
    Weinheim : Wiley-Blackwell
    Macromolecular Theory and Simulations 7 (1998), S. 113-117 
    Details
    ISSN: 1022-1344
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Competitive adsorption of polydisperse polymers at a solid-liquid interface is studied by Monte Carlo simulation (MC). The dynamic process of adsorption prior to equilibrium is traced. Changing fractionation is observed during the process of adsorption. Shorter chains are preferentially adsorbed due to the quick diffusion onto the interface at the beginning stage. However, the preadsorbed shorter chains are gradually displaced by the longer chains to enhance the stabilization of the system. At equilibrium, the distributions of total segment density and different adsorption configurations including trains, loops and tails are calculated. Segment fractions of polymers, both adsorbed and in solution, are also estimated. Comparisons with those predicted from Scheutjens-Fleer theory are further investigated. In contrast to monodisperse polymer adsorption, relatively large discrepancies are found between theoretical predictions and MC results in this mixed-polymer adsorption case.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 8
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    Facile synthesis of nitrogen, sulfur dual-doped porous carbon via carbonization of coal tar pitch and MgCl2·6H2O for oxygen reduction reaction (2019)
    Springer
    Details
    Publication Date: 2019-07-03
    Print ISSN: 1432-8488
    Electronic ISSN: 1433-0768
    Topics: Chemistry and Pharmacology
    Published by Springer
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  • 9
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    Supercapacitive performances of few-layer MoS2 on reduced graphene oxides (2019)
    Springer
    Details
    Publication Date: 2019-01-14
    Print ISSN: 1432-8488
    Electronic ISSN: 1433-0768
    Topics: Chemistry and Pharmacology
    Published by Springer
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  • 10
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    Synthesis of a small molecular polydentate polymer IHP-MP and its application to cement or graphene oxide dispersion via strong interactions between adsorption groups and interfaces (2020)
    Springer
    Details
    Publication Date: 2020-01-06
    Print ISSN: 0022-2461
    Electronic ISSN: 1573-4803
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Published by Springer
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