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  • 1
    Electronic Resource
    Electronic Resource
    Pressure broadening of acetylene rotational Raman lines by argon (1980)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 84 (1980), S. 2694-2695 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100458a006
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  • 2
    Electronic Resource
    Electronic Resource
    Computer simulation study of free energy barriers in crystal nucleation (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 4655-4668 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We show how relatively standard Monte Carlo techniques can be used to probe the free-energy barrier that separates the crystalline phase from the supercooled liquid. As an illustration, we apply our approach to a system of soft, repulsive spheres [v(r)=ε(σ/r)12]. This system is known to have a stable face-centered-cubic (fcc) crystal structure up to the melting temperature. However, in our simulations, we find that there is a surprisingly low free-energy barrier for the formation of body-centered-cubic (bcc) crystallites from the melt. In contrast, there appears to be no ‘easy' path from the melt to the (stable) fcc phase. These observations shed new light on the results of previous simulations that studied the dynamics of crystal nucleation in the r−12 system. We argue that the techniques developed in this paper can be used to gain insight in the process of homogeneous nucleation under conditions where direct, dynamical simulations are inconclusive or prohibitively expensive.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462802
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  • 3
    Electronic Resource
    Electronic Resource
    Vapor–liquid equilibria of the two-dimensional Lennard-Jones fluid(s) (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 5663-5668 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Monte Carlo simulations in the Gibbs ensemble are presented for the two-dimensional Lennard-Jones fluids. We have considered the full Lennard-Jones potential and the truncated (at 2.5σ) and shifted potential. It is shown that the critical temperature depends largely on the details of the truncation of the potential. These differences are by no means small.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460477
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  • 4
    Electronic Resource
    Electronic Resource
    Structure of the hard ellipsoid fluid (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 3048-3057 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular-dynamics calculations are reported on fluids of hard ellipsoids over a range of densities and for several ellipsoidal aspect ratios. The pair correlation functions obtained from the simulations are expressed as functions of the minimum surface-to-surface separation, s, measured along the surface normal, sˆ, and angles measured relative to the surface normal. Both isotropic and orientational correlations exhibit simpler behavior in the surface-to-surface than in the more customary center-to-center coordinate representation. For the hard-ellipsoid fluid, the isotropic part of the pair correlation function, giso(s), behaves much like that of a hard-sphere fluid. The surface-to-surface coordinates are well suited for studying pressure and collision rates because these properties depend upon surface contact distributions. They are also useful for studying the orientational order parameter, g2, because they enable one to readily identify a long-range part and geometrical excluded volume contribution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457902
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  • 5
    Electronic Resource
    Electronic Resource
    Grand-canonical simulations of solvated ideal fermions. Evidence for phase separation (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 9249-9257 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A novel scheme to perform finite-temperature grand-canonical simulations of ideal fermions in arbitrary external potentials is introduced. This scheme is based on the evaluation of the grand-canonical function of lattice fermions. As an application, we present results on the phase behavior of a mixture of fermions and hard spheres. A simple analytic model of solvated fermions in a hard-sphere fluid is also studied. We address here the possibility of phase separation between a pure delocalized phase of fermions and a homogeneous solution of solvated fermions. These calculations indicate that the homogeneous phase is expected to be stable only at low fermion concentration and low thermal wavelengths. The fermion simulations indicate that such phase separation is a likely scenario.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463300
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  • 6
    Electronic Resource
    Electronic Resource
    Response to "Comment on ‘Long-time tails in angular momentum correlations' '' [J. Chem. Phys. 104, 7363 (1996)] (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 7364-7365 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471403
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  • 7
    Electronic Resource
    Electronic Resource
    Long-time tails in angular momentum correlations (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 1582-1587 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We compare computer simulation results for the angular velocity autocorrelation function (AVACF) of a colloidal particle with theoretical predictions. We consider both spherical and nonspherical particles in two and three dimensions. The theoretical prediction for the long-time decay of the AVACF in three dimensions is well known, here we also give the two-dimensional result, along with a sketch of how it was derived. For spherical particles we find excellent agreement between the simulations results and theoretical predictions in both two and three dimensions. We also find that the same expressions apply to the nonspherical particles when the particles have had time to undergo a significant angular displacement. This observation is again in agreement with theory. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469780
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  • 8
    Electronic Resource
    Electronic Resource
    Determination of phase diagrams for the hard-core attractive Yukawa system (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 4093-4097 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The phase diagram of a system consisting of hard particles with an attractive Yukawa interaction is computed by Monte Carlo simulation. From the results of these simulations we can estimate that the liquid–vapor coexistence curve disappears when the range of the attractive part of the Yukawa potential is less than approximately one-sixth of the hard-core diameter. The results of the simulations are compared with predictions based on first order perturbation theory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467526
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  • 9
    Electronic Resource
    Electronic Resource
    Numerical test of the generalized Flory and generalized Flory dimer theories (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 6088-6091 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report results of a numerical test of the generalized Flory and generalized Flory dimer theories. Using continuous space Rosenbluth sampling, we have tested the basic assumptions of these theories. We find that the discrepancy between the predictions of the generalized Flory theory and simulation data is caused by the use of the Carnahan–Starling equation of state to estimate the incremental chemical potential of a chain molecule. Although the assumptions made in deriving the generalized Flory dimer theory are similarly flawed, the predictions of the latter theory are in excellent agreement with simulation results. This is explained by the occurrence of a cancellation of errors. Therefore, it is not to be expected a priori that increasingly higher order extensions of these theories will be improvements. In particular, the disappointing performance of the recently developed generalized Flory trimer theory may be due to the fact that this theory lacks the cancellation of errors that is present in the generalized Flory dimer theory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467120
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  • 10
    Electronic Resource
    Electronic Resource
    Computer Simulations of Freezing and Supercooled Liquids (1980)
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Physical Chemistry 31 (1980), S. 491-521 
    Details
    ISSN: 0066-426X
    Source: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1146/annurev.pc.31.100180.002423
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