Cell multipole method for molecular simulations in bulk and confined systems

Jie Zheng; Ramkumar Balasundaram; Stevin H. Gehrke; Grant S. Heffelfinger; William A. Goddard; Shaoyi Jiang

doi:10.1063/1.1553979

Cell multipole method for molecular simulations in bulk and confined systems

Jie Zheng
, Ramkumar Balasundaram
, Stevin H. Gehrke
, Grant S. Heffelfinger
, William A. Goddard
, Shaoyi Jiang

Research output: Contribution to journal › Article › peer-review

Abstract

The optimal hierarchical cell and the algorithm for Taylor expansion were recommended for fast and efficient molecular dynamics (MD) simulations of 3D systems. CMM was then extended to MD simulations for quasi-2D systems and grand canonical ensemble Monte Carlo (GCMC) simulations for both 3D and quasi-2D systems. These methods were tested on pure, binary, and ternary systems. The resultant data were analyzed in detail.

Original language	English
Pages (from-to)	5347-5355
Number of pages	9
Journal	Journal of Chemical Physics
Volume	118
Issue number	12
DOIs	https://doi.org/10.1063/1.1553979
Publication status	Published - 22 Mar 2003
Externally published	Yes

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10.1063/1.1553979

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title = "Cell multipole method for molecular simulations in bulk and confined systems",

abstract = "The optimal hierarchical cell and the algorithm for Taylor expansion were recommended for fast and efficient molecular dynamics (MD) simulations of 3D systems. CMM was then extended to MD simulations for quasi-2D systems and grand canonical ensemble Monte Carlo (GCMC) simulations for both 3D and quasi-2D systems. These methods were tested on pure, binary, and ternary systems. The resultant data were analyzed in detail.",

author = "Jie Zheng and Ramkumar Balasundaram and Gehrke, \{Stevin H.\} and Heffelfinger, \{Grant S.\} and Goddard, \{William A.\} and Shaoyi Jiang",

year = "2003",

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doi = "10.1063/1.1553979",

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AU - Zheng, Jie

AU - Balasundaram, Ramkumar

AU - Gehrke, Stevin H.

AU - Heffelfinger, Grant S.

AU - Goddard, William A.

AU - Jiang, Shaoyi

PY - 2003/3/22

Y1 - 2003/3/22

N2 - The optimal hierarchical cell and the algorithm for Taylor expansion were recommended for fast and efficient molecular dynamics (MD) simulations of 3D systems. CMM was then extended to MD simulations for quasi-2D systems and grand canonical ensemble Monte Carlo (GCMC) simulations for both 3D and quasi-2D systems. These methods were tested on pure, binary, and ternary systems. The resultant data were analyzed in detail.

AB - The optimal hierarchical cell and the algorithm for Taylor expansion were recommended for fast and efficient molecular dynamics (MD) simulations of 3D systems. CMM was then extended to MD simulations for quasi-2D systems and grand canonical ensemble Monte Carlo (GCMC) simulations for both 3D and quasi-2D systems. These methods were tested on pure, binary, and ternary systems. The resultant data were analyzed in detail.

UR - https://www.scopus.com/pages/publications/0345382638

U2 - 10.1063/1.1553979

DO - 10.1063/1.1553979

M3 - Article

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VL - 118

SP - 5347

EP - 5355

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

ER -

Cell multipole method for molecular simulations in bulk and confined systems

Abstract

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