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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 56 (1934), S. 2199-2200 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 57 (1935), S. 1988-1989 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 10411-10418 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An extension of Wertheim's first order perturbation theory [M. S. Wertheim, J. Chem. Phys. 87, 7323 (1987)] for chain molecules in the solid phase is proposed. In particular the solid phase of a model of freely jointed chains of tangent hard spheres has been considered. The equation of state and free energies from theory are compared with simulation results obtained previously by Malanoski and Monson [A. P. Malanoski and P. A. Monson, J. Chem. Phys. 107, 6899 (1997)] for chains with up to eight monomer units. The agreement between theory and simulation is good for the densities close to the melting, and deteriorates for densities close to close-packing. We also evaluated theoretically the fluid-solid equilibrium of the pearl-necklace model and compare with simulation results. The theory reproduces reasonably well the trends observed in the simulation results. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 9960-9969 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The wetting behavior of a polymer liquid on a coated substrate is investigated via numerical self-consistent field calculations and experiments. The polymer does not wet the coated substrate, but the substrate might stabilize a mesoscopic film. Experiments observe a stable mesoscopic film of nanometer thickness in coexistence with macroscopic drops at high temperatures. Upon cooling, this mesoscopic polymer film breaks up into droplets (nano-dewetting). Our self-consistent field calculations suggest that the stability of the mesoscopic film is determined by a subtle interplay between van der Waals forces and short-ranged forces due to the distortion of the profile in the vicinity of the substrate. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 10398-10409 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We consider the virial coefficients of an idealized model polymer under good solvent conditions, the so-called pearl-necklace model, consisting of a fully flexible chain of m tangent hard spheres. We employ an efficient algorithm recently proposed to determine the second, third, and fourth virial coefficients of chains of up to 100 monomers. We also include some preliminary results for chains of up to 200 monomers. These results, which include the first off-lattice calculations of third and fourth virial coefficients of polymer models, are compared with predictions obtained from Wertheim's equation of state. It is shown that, despite the good agreement of Wertheim's equation of state for the compressibility factor, the predictions for the individual virial coefficients are far from satisfactory. It it shown that for the values of m considered in this work, the truncated virial expansion correctly describes the equation of state up to packing fractions of 0.25. A new equation of state which describes the low and high density regimes of the pearl-necklace model is proposed. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3192-3202 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Excess properties of binary mixtures of n-alkanes have been evaluated from perturbation theory. A good equation of state for the reference system mixture is combined with a simple approximation to the perturbation term and with a reasonable set of potential parameters to yield a qualitatively correct description of the trends of excess volumes and excess Gibbs energies of n-alkane mixtures without the need for any adjustable parameter. Moreover, the theory can be made quantitative by introducing two adjustable parameters for each temperature. These two parameters have a clear molecular origin and they could be removed if some of the approximations of the theory proposed here were replaced by a more rigorous evaluation. In this sense this paper is just a first step toward a fully molecular theory of excess properties of alkanes. Excess properties estimated from perturbation theory by using these two adjustable parameters are in excellent agreement with experiment and are clearly superior to those obtained from the classic FOV theory proposed by Flory, Orwoll and Vrij [J. Am. Chem. Soc. 86, 3507, 3515 (1964)]. It is our view that the theory of this work is also conceptually superior to the FOV theory, since it rests on a more rigorous molecular basis. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3183-3191 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The critical properties of binary mixtures of linear and branched alkanes have been evaluated using perturbation theory. An accurate equation of state for the reference system is combined with a mean field treatment of the perturbation term, along with a reasonable potential model. No adjustable parameters were used either for the pure compounds or for the binary mixtures. The aim of this work is to show which features of the critical properties of alkane mixtures can be obtained from a fully molecular based theory. It is shown that the main trends of the critical properties of alkane binary mixtures can be described qualitatively by the theory. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 5681-5690 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The vapor–liquid equilibrium properties of linear and branched alkanes with up to eight carbon atoms have been determined by means of a simple perturbation theory. An accurate equation of state for the reference system is combined with a mean field treatment of the perturbation term, along with a reasonable set of potential parameters. Experimental trends of the critical properties of alkanes are described qualitatively by the theory. In particular, the maximum in the critical pressure and density of linear alkanes as a function of the number of carbon atoms is reproduced and explained on a simple basis. The effect of branching on the critical properties is considered and it is found that the decrease in the critical temperature with branching is correctly predicted. With a few exceptions for some substances, other general trends in critical pressure and density are predicted and explained. The effect of branching on the principle of corresponding states is also studied, in particular on the coexistence densities and vapor pressures. It is found that branching reduces the slope of the vapor pressure curve and makes the coexistence curve narrower when these magnitudes are represented in a corresponding states plot. It is shown that a simple mean field theory is able to describe qualitatively the variation in the critical properties of linear and branched alkanes. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 5670-5680 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The second virial coefficient for hard models of alkanes and other flexible molecules is determined numerically using a new algorithm which increases the speed of the calculations by a few orders of magnitude. For alkanes with few carbon atoms, linear and branched chains were considered and the effect of branching was analyzed. For linear hard alkanes, the second virial coefficient was computed for chains with up to 600 carbon atoms and the scaling behavior was studied. The effect of changes in the chemical structure of a flexible molecule (i.e., bond length, bond angle) was also studied. A fast and efficient empirical methodology to estimate the second virial coefficient of hard chains is given. This methodology uses ideas of convex body geometry. It is shown that the proposed methodology yields very good estimates of the second virial coefficient for chains with up to 100 monomer units, but it predicts incorrectly the scaling law. The virial coefficients provided in this work can be useful in the search of an equation of state for hard alkanes, since it is likely that a good equation of state should provide good estimates of the second virial coefficient. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 701-713 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An equation of state (EOS) for hard n-alkane models is proposed. This equation requires a previous knowledge of the second virial coefficient of the hard n-alkane model. Since the numerical determination of the second virial coefficient of chain molecules is computationally expensive, a new method for estimating the second virial coefficient of hard polymer models is proposed. This method yields predictions for the second virial coefficients in very good agreement with those determined numerically. In order to test the proposed equation of state, molecular dynamics simulations for repulsive n-alkane chains were performed. Excellent agreement was found between theoretical and simulated pressures for n-alkanes with up to 100 monomer units. The effect of changes in the torsional potential, bond angle, and bond length, on the equation of state of hard n-alkane models is analyzed. The equation of state is also extended to mixtures of hard n-alkane models. The proposed methodology provides an accurate equation of state for realistic models of hard n-alkane molecules. An empirical formula describing the EOS of repulsive n-alkane chains is given. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
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