Self-diffusion of nanoscale particles with hard and soft sphere models

Sun, Huawei; Wang, Yaohong

doi:10.1007/s00396-020-04643-2

Cited by 2 publications

(1 citation statement)

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“…A matching initial decrease followed by an approximately linear increase has previously been reported for the GCM by Mausbach and May. 41,42 The diffusion constant D * is expected to continue increasing upon further compression, at which point the GCM approaches a so-called "infinite density ideal-gas limit." 33 Also shown in Figure 8 (right) is the normalized velocity autocorrelation function (VACF) for a set of different HhPF filtering widths.…”

Section: Momentum Transfersupporting

confidence: 69%

On the equivalence of the hybrid particle–field and Gaussian core models

Ledum

Sen

Cascella

2023

The Journal of Chemical Physics

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Hybrid particle–field molecular dynamics is a molecular simulation strategy, wherein particles couple to a density field instead of through ordinary pair potentials. Traditionally considered a mean-field theory, a momentum and energy-conserving hybrid particle–field formalism has recently been introduced, which was demonstrated to approach the Gaussian Core model potential in the grid-converged limit. Here, we expand on and generalize the correspondence between the Hamiltonian hybrid particle–field method and particle–particle pair potentials. Using the spectral procedure suggested by Bore and Cascella, we establish compatibility to any local soft pair potential in the limit of infinitesimal grid spacing. Furthermore, we document how the mean-field regime often observed in hybrid particle–field simulations is due to the systems under consideration, and not an inherent property of the model. Considering the Gaussian filter form, in particular, we demonstrate the ability of the Hamiltonian hybrid particle–field model to recover all structural and dynamical properties of the Gaussian Core model, including solid phases, a first-order phase transition, and anomalous transport properties. We quantify the impact of the grid spacing on the correspondence, as well as the effect of the particle–field filtering length scale on the emergent particle–particle correlations.

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Section: Momentum Transfersupporting

confidence: 69%