Here, extensions to quantum chemical nanoreactor molecular dynamics simulations for discovering complex reactive events are presented. The species-selective algorithm, where the nanoreactor effectively works for the selected desired reactants, was introduced to the original scheme. Moreover, for efficient simulations of large model systems with the modified approach, the divide-and-conquer linear-scaling density functional tight-binding method was exploited. Two illustrative applications of the polymerization of propylene and cyclopropane mixtures and the aggregation of sodium chloride from aqueous solutions indicate that species-selective quantum chemical nanoreactor molecular dynamics is a promising method to accelerate the sampling of multicomponent chemical processes proceeding under relatively mild conditions.
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7 February 2023
Research Article|
February 03 2023
Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations
Special Collection:
Modern Semiempirical Electronic Structure Methods
Yoshifumi Nishimura
;
Yoshifumi Nishimura
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Waseda Research Institute for Science and Engineering, Waseda University
, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
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Hiromi Nakai
Hiromi Nakai
a)
(Conceptualization, Funding acquisition, Methodology, Project administration, Resources, Supervision, Validation, Writing – original draft, Writing – review & editing)
1
Waseda Research Institute for Science and Engineering, Waseda University
, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
2
Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University
, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Yoshifumi Nishimura
1
Hiromi Nakai
1,2,a)
1
Waseda Research Institute for Science and Engineering, Waseda University
, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
2
Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University
, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
a)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the JCP Special Topic on Modern Semiempirical Electronic Structure Methods.
J. Chem. Phys. 158, 054106 (2023)
Article history
Received:
October 29 2022
Accepted:
January 12 2023
Citation
Yoshifumi Nishimura, Hiromi Nakai; Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations. J. Chem. Phys. 7 February 2023; 158 (5): 054106. https://doi.org/10.1063/5.0132573
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