The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

3rd International Conference on Energy Equipment Science and Engineering

Chen, Jundong^1

Shenzhen Middle School, No.18 Shenzhong St. Renmin North Rd., Shenzhen, Guangdong, China^1

关键词: Condensed matter system;    Experimental methods;    Integrated technologies;    Macroscopic properties;    Molecular dynamics methods;    Molecular dynamics simulations;    Numerical integrations;    Numerical-integration algorithms;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/128/1/012110/pdf
DOI  :  10.1088/1755-1315/128/1/012110

来源: IOP

【 摘 要 】

Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.