Literature DB >> 16553443

Long range corrections in inhomogeneous simulations.

Jirí Janecek1.   

Abstract

An improved method for the treatment of the long range corrections in molecular simulations of inhomogeneous systems with planar interfaces is presented. To evaluate the quality of this approach, Monte Carlo simulations of the Lennard-Jones fluid are performed in the temperature range T* is an element of <0.7, 1.25>. The attention is focused especially on the values of the surface tension, which represents a property significantly sensitive to the truncation of the intermolecular interactions. When the presented approach is employed, the values of coexisting densities and surface tensions obtained with the cutoff distance R(c) = 2.5sigma are within experimental errors identical with those obtained for cutoff distance R(c) = 5.5sigma.

Year:  2006        PMID: 16553443     DOI: 10.1021/jp056344z

Source DB:  PubMed          Journal:  J Phys Chem B        ISSN: 1520-5207            Impact factor:   2.991


  4 in total

1.  Surface Penetration without Enrichment: Simulations Show Ion Surface Propensities Consistent with Both Elevated Surface Tension and Surface Sensitive Spectroscopy.

Authors:  Jicun Li; Feng Wang
Journal:  J Phys Chem B       Date:  2019-08-13       Impact factor: 2.991

2.  The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interface.

Authors:  Hongyi Hu; Feng Wang
Journal:  J Chem Phys       Date:  2015-06-07       Impact factor: 3.488

3.  Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxide.

Authors:  Ying Yuan; Zhonghua Ma; Feng Wang
Journal:  J Chem Phys       Date:  2019-11-14       Impact factor: 3.488

4.  Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations.

Authors:  Alison N Leonard; Andrew C Simmonett; Frank C Pickard; Jing Huang; Richard M Venable; Jeffery B Klauda; Bernard R Brooks; Richard W Pastor
Journal:  J Chem Theory Comput       Date:  2018-01-09       Impact factor: 6.006

  4 in total

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