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1.
Phys Rev E ; 105(1-2): 015208, 2022 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-35193199

RESUMO

In a recent paper, Lucco Castello et al. [arXiv:2107.03537] performed systematic extractions of classical one-component plasma bridge functions from molecular dynamics simulations and provided an accurate parametrization that was incorporated in their isomorph-based empirically modified hypernetted chain approach for Yukawa one-component plasmas. Here the extraction technique and parametrization strategy are described in detail, while the deficiencies of earlier efforts are discussed. The structural and thermodynamic predictions of the updated version of the integral equation theory approach are compared with extensive available simulation results revealing a truly unprecedented level of accuracy in the entire dense liquid region of the Yukawa phase diagram.

2.
J Chem Phys ; 155(13): 134115, 2021 Oct 07.
Artigo em Inglês | MEDLINE | ID: mdl-34625000

RESUMO

In a recent paper, Lucco Castello et al. (arXiv:2107.03537) provided an accurate parameterization of classical one-component plasma bridge functions that was embedded in a novel dielectric scheme for strongly coupled electron liquids. Here, this approach is rigorously formulated, its set of equations is formally derived, and its numerical algorithm is scrutinized. A systematic comparison with available and new path integral Monte Carlo simulations reveals a rather unprecedented agreement especially in terms of the interaction energy and the long wavelength limit of the static local field correction.

3.
J Chem Phys ; 154(3): 034501, 2021 Jan 21.
Artigo em Inglês | MEDLINE | ID: mdl-33499616

RESUMO

It has been recently conjectured that bridge functions remain nearly invariant along phase diagram lines of constant excess entropy for the broad class of R-simple liquids. To test this hypothesis, the bridge functions of Yukawa systems are computed outside the correlation void with the Ornstein-Zernike inversion method employing structural input from ultra-accurate molecular dynamics simulations and inside the correlation void with the cavity distribution method employing structural input from ultra-long specially designed molecular dynamics simulations featuring a tagged particle pair. Yukawa bridge functions are revealed to be isomorph invariant to a very high degree. The observed invariance is not exact, however, since isomorphic deviations exceed the overall uncertainties.

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