Is perturbation DFT approach applicable to purely repulsive fluids?

文献信息

发布日期 2006-07-14
DOI 10.1039/B606401A
影响因子 3.676
作者

Shiqi Zhou, Andrej Jamnik


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摘要

A recently proposed third order + second order perturbation density functional theory (DFT) approach is tested for the validity and applicability to purely repulsive model fluids subjected to various external fields. Hard core repulsive Yukawa potential, point particle Yukawa potential, and inverse power potential are employed as sample models. Theoretical DFT results are compared with the corresponding simulation data obtained by grand canonical ensemble Monte Carlo simulation. This comparison indicates that the third order + second order perturbation DFT approach is suitable for these purely repulsive fluids only on condition of high accuracy of the imported bulk second order direct correlation function (DCF). However, in this case the origin of the successful performance somewhat differs from that observed for the mean field approximation applied to van der Waals fluids. In the present case it originates from the observation that the bulk second order DCF is strongly dependent on the density argument for the hard-core part, while for the distances exceeding the core dimension this dependence is considerably weaker.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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