期刊
CHEMICAL PHYSICS LETTERS
卷 531, 期 -, 页码 223-228出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.02.005
关键词
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资金
- Grant-in-Aid for Scientific Research on Priority Areas 'Molecular Science for Supra Functional Systems' [477-22018016]
- Grant-in-Aid for Scientific Research on Innovative Areas 'Molecular Science of Fluctuations' [2006-21107511]
- Strategic Programs for Innovative Research (SPIRE)
- Computational Materials Science Initiative (CMSI)
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) Japan
- [20550013]
- Grants-in-Aid for Scientific Research [24750015] Funding Source: KAKEN
Ornstein-Zernike (OZ)-type theory is a powerful tool to obtain 3-dimensional solvent distribution around solute molecule. Recently, we proposed multi-center molecular OZ method, which is suitable for parallel computing of 3D solvation structure. The distribution function in this method consists of two components, namely reference and residue parts. Several types of the function were examined as the reference part to investigate the numerical robustness of the method. As the benchmark, the method is applied to water, benzene in aqueous solution and single-walled carbon nanotube in chloroform solution. The results indicate that fully-parallelization is achieved by utilizing the newly proposed reference functions. (C) 2012 Elsevier B.V. All rights reserved.
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