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Optimized Ewald sum for electrostatics in molecular self-assembly systems at interfaces

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Abstract

We extend the recent formulation of the Ewald sum for electrostatics in a two-dimensionally periodic three-dimensional multi- atom layer or two-dimensional single-atom layer system with a rectangular periodic boundary condition (J Chem Theory Comput, 2014, 10: 534–542) to that with a parallelogrammic periodic boundary condition in general. Following the discussion of an efficient implementation of the formula, we suggest a simple setup of parameters using a relatively smaller screening factor and the associated larger real space cutoff distance to reach an optimized algorithm of an order N computational cost. The connection between the previous application of the Ewald sum to ionic crystal systems and the future application to molecular self-assembly or disassembly systems on solid surfaces or at liquid-liquid interfaces are illustrated to demonstrate the applicability of the present work to simulate the self-assembly process and to produce dynamical, structural and thermodynamic properties of experimental self-assembly systems of interest.

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Authors and Affiliations

  1. State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun, 130012, China

    Cong Pan & Zhonghan Hu

  2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130012, China

    Cong Pan & Zhonghan Hu

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  1. Cong Pan
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  2. Zhonghan Hu
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Correspondence to Zhonghan Hu.

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Pan, C., Hu, Z. Optimized Ewald sum for electrostatics in molecular self-assembly systems at interfaces. Sci. China Chem. 58, 1044–1050 (2015). https://doi.org/10.1007/s11426-014-5303-8

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  • DOI: https://doi.org/10.1007/s11426-014-5303-8

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