Software Package: An Advanced Theoretical Tool for Inhomogeneous Fluids (<italic style="font-style: italic">Atif</italic>)

Jian Jiang

doi:10.1007/s10118-021-2646-4

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Software Package: An Advanced Theoretical Tool for Inhomogeneous Fluids (Atif)

Papers | Updated：2021-11-09

- Software Package: An Advanced Theoretical Tool for Inhomogeneous Fluids (Atif)
- Chinese Journal of Polymer Science Vol. 40, Issue 2, Pages: 220-230(2022)
- Affiliations：
  
  a.Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
  b.University of Chinese Academy of Sciences, Beijing 100049, China
- Author bio：
  
  jiangj@iccas.ac.cn
- Funds：
  
  This work was financially supported by the National Natural Science Foundation of China (No. 21973104). This work was carried out at the National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1 (A).
- DOI：10.1007/s10118-021-2646-4
  CLC：
- Received：05 August 2021，
  
  Revised：2021-8-27，
  
  Accepted：01 September 2021，
  
  Online First：09 November 2021，
  
  Published：01 February 2022
- Accepted：
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Jiang, J. Software package: an advanced theoretical tool for inhomogeneous fluids (Atif). Chinese J. Polym. Sci. 2022, 40, 220–230

Jian Jiang. Software Package: An Advanced Theoretical Tool for Inhomogeneous Fluids (Atif)[J]. Chinese Journal of Polymer Science, 2022, 40(2): 220-230. DOI: 10.1007/s10118-021-2646-4.
Jiang, J. Software package: an advanced theoretical tool for inhomogeneous fluids (Atif). Chinese J. Polym. Sci. 2022, 40, 220–230 DOI： 10.1007/s10118-021-2646-4.

Jian Jiang. Software Package: An Advanced Theoretical Tool for Inhomogeneous Fluids (Atif)[J]. Chinese Journal of Polymer Science, 2022, 40(2): 220-230. DOI: 10.1007/s10118-021-2646-4. DOI：

摘要

Abstract

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.

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Keywords

references

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Software Package: An Advanced Theoretical Tool for Inhomogeneous Fluids (Atif)

DOI：10.1007/s10118-021-2646-4

摘要

Abstract

关键词

Keywords

references