Molecular dynamics method for simulation of thermodynamic equilibrium
Tóm tắt
Simulation of a system of particles consisting of argon atoms using the molecular dynamics method is considered. An original molecular dynamics program was developed to calculate the parameters of gases on the basis of the Lennard-Jones potential. the conservativeness of the system in the process of calculation is provided by optimization of the time-step value. The process of establishing a uniform distribution of atoms in velocity is investigated.
Tài liệu tham khảo
Molecular Dynamics Method in Physical Chemistry, Ed. by Yu. K. Tovbin (Nauka, Moscow, 1996), p. 334 [in Russian].
M. P. Allen and A. K. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987), p. 385.
A. M. Krivtsov and K. V. Krivtsova, “Particle Method and Its Use in Deformed Solid Mechanics,” Dal’nevostochnyi Matem. Zh., DVO RAN 3(2), 254 (2002).
Kh. Guld and Ya. Tobochnik, Computer Simulation in Physics (Mir, Moscow, 1990), Part 1 [in Russian].
A. N. Lagar″kov and V. M. Sergeev, Molecular Dynamics Method in Statistical Physics (Uspekhi fizicheskikh nauk, Moscow, 1978) [in Russian].
D. E. Potter, Computational Physics (Mir, Moscow, 1975; Wiley, New York, 1973).
F. A. Ercolessi, “Molecular Dynamics Primer,” International School for advanced Studies, A Spring College in Computational Physics, ICTP, Trieste, June, 40 (1997).
D. C. Rapaport, The Art of Molecular Dynamics Simulation, Second Edition (University Press, Cambridge, 2004), p. 549.
R. Khokni and Dzh. Istvud, Numerical Simulation Using Particle Method (Mir, Moscow, 1987) [in Russian].
D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic Press, 2002), p. 638.
M. P. Allen, “Introduction to Molecular Dynamics Simulation,” in Computational Soft Matter: From Synthetic Polymers to Proteins, Lecture notes. John von Neumann Institute for Computing (NIC Series, Julich, 2004), Vol. 23, pp. 1–28.
Chemical Encyclopedia, Vol. 1, Ed. by I. L. Knunyants (Sovetskaya entsiklopediya, Moscow, 1988), p. 625 [in Russian].