Molecular simulation of chemical reaction equilibria by Kinetic Monte Carlo-Reference-Cited by-同舟云学术

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Molecular simulation of chemical reaction equilibria by Kinetic Monte Carlo

Published:2018-11-28 Issue:20 Volume:117 Page:2778-2785
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Kelly Braden¹^ORCID,Smith William R.¹²³⁴^ORCID

Affiliation:

1. Department of Mathematics and Statistics, University of Guelph, Guelph, Canada

2. Department of Chemistry, University of Guelph, Guelph, Canada

3. Department of Chemical Engineering, University of Waterloo, Waterloo, Canada

4. Faculty of Science, University of Ontario Institute of Technology, Oshawa Canada

Funder

Natural Sciences and Engineering Research Council of Canada

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2018.1552027

Reference29 articles.

1. An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling

2. Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool

3. Progress and Outlook in Monte Carlo Simulations

4. The reaction ensemble method for the computer simulation of chemical and phase equilibria. I. Theory and basic examples

5. Reactive canonical Monte Carlo

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1. Molecular Simulation on Adsorption Difference of Water and Methane on Long-Flame Coal;Adsorption Science & Technology;2023-02-16

2. A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges;ACS Omega;2020-07-07

3. Alchemical Hydration Free-Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On–the–Fly Polarization Approach;Journal of Chemical Theory and Computation;2020-01-13

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