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.
Skip Nav Destination
Article navigation
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
Search for other works by this author on:
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: nakai@waseda.jp
Search for other works by this author on:
a)Author to whom correspondence should be addressed: nakai@waseda.jp
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
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00
479
Views
Citing articles via
Related Content
Radial superlattices and single nanoreactors
Appl. Phys. Lett. (May 2004)
Theoretical consideration of bulk free-radical copolymerization with allowance for the preferential sorption of monomers into globular nanoreactors
J. Chem. Phys. (June 2008)
Well-ordered L 1 - Fe Pt nanoparticles synthesized by improved Si O 2 -nanoreactor method
Appl. Phys. Lett. (April 2007)
Hollow micro/nanomaterials as nanoreactors for photocatalysis
APL Mater (October 2013)
Stochasticity of the transfer of reactant molecules between nano-reactors affecting the reversible association A + B ⇆ C
J. Chem. Phys. (November 2019)