Exactly Time-Reversible Molecular Dynamics Algorithm for Rigid-Body Systems
スポンサーリンク
概要
- 論文の詳細を見る
A simple, time-reversible simulation algorithm for rigid molecules is proposed. No time-reversible simulation algorithm for rigid molecules as simple as the velocity-Verlet algorithm for point atoms has been devised owing to the complex mutual dependence of the angular position and the angular velocity. In the present algorithm, the time reversibility of the rotational motion of a rigid molecule is enforced at every time step by determining numerically the angular velocity required to satisfy its non linear equation. The numerical complexity and the stability of the present algorithm are compared with those of the former algorithms, including the symplectic one, through demonstrative simulation of a nanometer-sized water droplet. Despite the simplicity of the present algorithm, the total energy in the present algorithm is conserved well, as in the symplectic algorithm. The principal idea behind the present algorithm, to enforce the time reversibility numerically, is generally applicable to the numerical simulation of various time-evolution equations.
- 2011-11-15
著者
-
Ogata Shuji
Graduate School Of Engineering Nagoya Institute Of Technology
-
Kajima Yasuhiro
Graduate School Of Polymathematics Nagoya University
-
Tamura Tomoyuki
Graduate School of Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
-
Hiyama Miyabi
Graduate School of Information Science, Nagoya University, Nagoya 464-8601, Japan
関連論文
- Activation Energy for Oxygen Diffusion in Strained Silicon : A Hybrid Quantum-Classical Simulation Study with the Nudged Elastic Band Method(Condensed matter : electronic structure and electrical, magnetic, and optical properties)
- Classical and Hybrid Density-Functional/Classical Molecular Dynamics Study of Dislocation Core in Alumina Ceramic
- Development and Implementation of Recursive Coarse-Grained Particle Method for Meso-Scale Simulation
- A coupled molecular dynamics/coarse-grained-particle method for dynamic simulation of crack growth at finite temperatures
- Spherical functions on orthogonal groups
- Enhanced Thermal Diffusion of Li in Graphite by Alternating Vertical Electric Field: A Hybrid Quantum-Classical Simulation Study
- Exactly Time-Reversible Molecular Dynamics Algorithm for Rigid-Body Systems