典型文献
Software Package:An Advanced Theoretical Tool for Inhomogeneous Fluids (Atif)
文献摘要：
In spite of the impending flattening of Moore's law,the complexity and size of the systems we are interested in keep on increasing.This challenges the computer simulation tools due to the expensive computational cost.Fortunately,advanced theoretical methods can be;considered as alternatives to accurately and efficiently capture the structural and thermodynamic properties of complex inhomogeneous fluids.In the last decades,classical density functional theory (cDFT) has proven to be a sophisticated,robust,and efficient approach for studying;complex inhomogeneous fluids.In this work,we present a pedagogical introduction to a broadly accessible open-source density functional theory software package named "an advanced theoretical tool for inhomogeneous fluids" (Atif) and of the underlying theory.To demonstrate Atif,;we take three cases as examples using a typical laptop computer:(i) electric double-layer of asymmetric electrolytes;(ii) adsorptions of sequence-;defined semiflexible polyelectrolytes on an oppositely charged surface;and (iii) interactions between surfaces mediated by polyelectrolytes.We;believe that this pedagogical introduction will lower the barrier to entry to the use of Atif by experimental as well as theoretical groups.A;companion website,which provides all of the relevant sources including codes and examples,is attached.
文献关键词：
中图分类号：
作者姓名：
Jian Jiang
作者机构：
Beijing National Laboratory for Molecular Sciences,State Key Laboratory of Polymer Physics and Chemistry,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;University of Chinese Academy of Sciences,Beijing 100049,China
文献出处：
引用格式：
[1]Jian Jiang-.Software Package:An Advanced Theoretical Tool for Inhomogeneous Fluids (Atif))[J].高分子科学（英文版）,2022(02):220-230
A类：
Atif,cDFT,pedagogical,laptop,semiflexible
B类：
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AB值：
0.607463
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