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

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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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Acknowledgments

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).

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Authors and Affiliations

  1. Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China

    Jian Jiang

  2. University of Chinese Academy of Sciences, Beijing, 100049, China

    Jian Jiang

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Correspondence to Jian Jiang.

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Jiang, J. Software Package: An Advanced Theoretical Tool for Inhomogeneous Fluids (Atif). Chin J Polym Sci 40, 220–230 (2022). https://doi.org/10.1007/s10118-021-2646-4

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