Theoretical and Natural Science

- The Open Access Proceedings Series for Conferences


Proceedings of the 2nd International Conference on Computing Innovation and Applied Physics (CONF-CIAP 2023)

Series Vol. 5 , 25 May 2023


Open Access | Article

Analysis of mathematical methods and principles of molecular dynamics and monte carlo method

Ruiqing Zhang * 1
1 Jinan Xinhang Experimental Foreign Language School

* Author to whom correspondence should be addressed.

Theoretical and Natural Science, Vol. 5, 400-406
Published 25 May 2023. © 2023 The Author(s). Published by EWA Publishing
This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Citation Ruiqing Zhang. Analysis of mathematical methods and principles of molecular dynamics and monte carlo method. TNS (2023) Vol. 5: 400-406. DOI: 10.54254/2753-8818/5/20230252.

Abstract

In this era, molecular dynamics and Monte Carlo methods have become the primary simulation methods. With the emergence of computer simulation research methods, it has been possible to solve the sizeable computational volume and some other problems in the simulation process. At present, molecular dynamics simulations have taken an essential place in the substantial computational system and have a remarkable ability to solve multi-body problems. Therefore, researchers widely use it in many fields such as physics, chemistry, and materials science. Meanwhile, the Monte Carlo method is also a very effective statistical simulation method. This method can far surpass ordinary integration in efficiency with guaranteed computational accuracy. Furthermore, the derived kinetic Monte Carlo method can simulate and study dynamics problems. It can be seen that both simulation methods play an vital role in various disciplines. Therefore, it is very significant to understand the mathematical principles behind them and to know their advantages and disadvantages.

Keywords

molecular dynamics simulation, monte carlo simulation, pair potential and many-body potential, ensemble, Van der Waals force (VDW), kinetic monte carlo simulation

References

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Data Availability

The datasets used and/or analyzed during the current study will be available from the authors upon reasonable request.

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Volume Title
Proceedings of the 2nd International Conference on Computing Innovation and Applied Physics (CONF-CIAP 2023)
ISBN (Print)
978-1-915371-53-9
ISBN (Online)
978-1-915371-54-6
Published Date
25 May 2023
Series
Theoretical and Natural Science
ISSN (Print)
2753-8818
ISSN (Online)
2753-8826
DOI
10.54254/2753-8818/5/20230252
Copyright
© 2023 The Author(s)
Open Access
This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited

Copyright © 2023 EWA Publishing. Unless Otherwise Stated