673 research outputs found

    Velocity correlations and the structure of nonequilibrium hard core fluids

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    A model for the pair distribution function of nonequilibrium hard-core fluids is proposed based on a model for the effect of velocity correlations on the structure. Good agreement is found with molecular dynamics simulations of granular fluids and of sheared elastic hard spheres. It is argued that the incorporation of velocity correlations are crucial to correctly modeling atomic scale structure in nonequilibrium fluids.Comment: Final corrections after referees' reports. To appear in PR

    Atomic-scale structure of hard-core fluids under shear flow

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    The effect of velocity correlations on the equal-time density autocorrelation function, e.g. the pair distribution function or pdf, of a hard-sphere fluid undergoing shear flow is investigated. The pdf at contact is calculated within the Enskog approximation and is shown to be in good agreement with molecular dynamics simulations for shear rates below the shear-induced ordering transition. These calculations are used to construct a nonequilibrium generalised mean spherical approximation for the pdf at finite separations which is also found to agree well with the simulation data.Comment: 35 pages, 13 figures. To be submitted to PRE. Replacement: More data added to fig 8 and minor improvements to the tex

    Properties of non-FCC hard-sphere solids predicted by density functional theory

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    The free energies of the FCC, BCC, HCP and Simple Cubic phases for hard spheres are calculated as a function of density using the Fundamental Measure Theory models of Rosenfeld et al (PRE 55, 4245 (1997)), Tarazona (PRL 84, 694 (2001)) and Roth et al (J. Phys.: Cond. Matt. 14, 12063 (2002)) in the Gaussian approximation. For the FCC phase, the present work confirms the vanishing of the Lindemann parameter (i.e. vanishing of the width of the Gaussians) near close packing for all three models and the results for the HCP phase are nearly identical. For the BCC phase and for packing fractions above η0.56\eta \sim 0.56, all three theories show multiple solid structures differing in the widths of the Gaussians. In all three cases, one of these structures shows the expected vanishing of the Lindemann parameter at close packing, but this physical structure is only thermodynamically favored over the unphysical structures in the Tarazona theory and even then, some unphysical behavior persists at lower densities. The simple cubic phase is stabilized in the model of Rosenfeld et al. for a range of densities and in the Tarazona model only very near close-packing

    Systematically extending classical nucleation theory

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    The foundation for any discussion of first-order phse transitions is Classical Nucleation Theory(CNT). CNT, developed in the first half of the twentieth century, is based on a number of heuristically plausible assumtptions and the majority of theoretical work on nucleation is devoted to refining or extending these ideas. Ideally, one would like to derive CNT from a more fundamental description of nucleation so that its extension, development and refinement could be developed systematically. In this paper, such a development is described based on a previously established (Lutsko, JCP 136:034509, 2012 ) connection between Classical Nucleation Theory and fluctuating hydrodynamics. Here, this connection is described without the need for artificial assumtions such as spherical symmetry. The results are illustrated by application to CNT with moving clusters (a long-standing problem in the literature) and the constructrion of CNT for ellipsoidal clusters

    A microscopic approach to nonlinear Reaction-Diffusion: the case of morphogen gradient formation

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    We develop a microscopic theory for reaction-difusion (R-D) processes based on a generalization of Einstein's master equation with a reactive term and we show how the mean field formulation leads to a generalized R-D equation with non-classical solutions. For the nn-th order annihilation reaction A+A+A+...+A0A+A+A+...+A\rightarrow 0, we obtain a nonlinear reaction-diffusion equation for which we discuss scaling and non-scaling formulations. We find steady states with either solutions exhibiting long range power law behavior (for n>αn>\alpha) showing the relative dominance of sub-diffusion over reaction effects in constrained systems, or conversely solutions (for n<α<n+1n<\alpha<n+1) with finite support of the concentration distribution describing situations where diffusion is slow and extinction is fast. Theoretical results are compared with experimental data for morphogen gradient formation.Comment: Article, 10 pages, 5 figure

    Solvent-mediated interactions between nanostructures: from water to Lennard-Jones liquid

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    Solvent-mediated interactions emerge from complex mechanisms that depend on the solute structure, its wetting properties and the nature of the liquid. While numerous studies have focused on the two first influences, here, we compare results from water and Lennard-Jones liquid in order to reveal to what extent solvent-mediated interactions are universal with respect to the nature of the liquid. Besides the influence of the liquid, results were obtained with classical density functional theory and brute-force molecular dynamics simulations which allows us to contrast these two numerical techniques
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