A Computational Scheme To Evaluate Hamaker Constants of Molecules with Practical Size and Anisotropy

• Hongo, Kenta

• Maezono, Ryo

抄録

We propose a computational scheme to evaluate Hamaker constants, A, of molecules with practical sizes and anisotropies. Upon the increasing feasibility of diffusion Monte Carlo (DMC) methods to evaluate binding curves for such molecules to extract the constants, we discussed how to treat the averaging over anisotropy and how to correct the bias due to the nonadditivity. We have developed a computational procedure for dealing with the anisotropy and reducing statistical errors and biases in DMC evaluations, based on possible validations on predicted A. We applied the scheme to cyclohexasilane molecule, Si6H12, used in “printed electronics” fabrications, getting A ≈ 105 ± 2 zJ, being in plausible range supported even by other possible extrapolations. The scheme provided here would open a way to use handy ab initio evaluations to predict wettabilities as in the form of materials informatics over broader molecules.

identifier:https://dspace.jaist.ac.jp/dspace/handle/10119/15354

収録刊行物

• Journal of Chemical Theory and Computation

  Journal of Chemical Theory and Computation 13 (11), 5217-5230, 2017-10-05

  American Chemical Society

キーワード

• Quantum Monte Carlo
• Hamaker constant
• Wettability
• Liquid process

詳細情報

• CRID: 1050845762468678656
• NII論文ID: 120006489997
• ISSN: 15499618
• ISSN: 15499626
• DOI: 10.1021/acs.jctc.6b01159
• Web Site: http://hdl.handle.net/10119/15354
• Web Site: http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01159
• Web Site: https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01159
• 本文言語コード: en
• 資料種別: journal article
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