Molecular dynamics method in statistical physics

Abstract

PACS. 72.20M -Galvanomagnetic and other magnetotransport effects.PACS. 73.20D -Electron states in lowdimensional structures (inc. quantum wells, superlattices, layer structures and intercalation compounds). PACS. 73.60 -Electronic properties of thin films.Abstract. -A strong magnetic field pointing in the z-direction is applied to a narrow sample, whose thickness (in this direction) is a function of 2. It is shown that the induced potential, caused by the thickness function, plays a similar role to that of a <<battery. in the quantum Hall effect.

Molecular dynamics simulation study of probe diffusion in liquidn-alkanes

“…The friction constant could then be evaluated from this plateau region. Lagr'kov and Sergeev [23] have proposed to choose t 0 as the first zero auto-correlation function. We were unable to get the plateau value in the running time integral of the FAC function, but we were able to obtain the friction constants proposed by Lagr'kov and Sergeev [23].…”

Force autocorrelation function in Brownian motion theory

“…This means to take both the mass of the Brownian particle and the number of fluid particles to be infinite. Expression (6) therefore provides a nonzero value for the friction coefficient under the assumption that the thermodynamic limit has been taken before the infinite time limit. This is actually implicitly assumed by Mazur and Oppenheim II when they use the canonical expression for the average of the square momentum <p2)=3k B TM.…”

Determination of the friction coefficient of a Brownian particle by molecular-dynamics simulation

“…Obviously this method seems the correct way to proceed in order to check the brownian behavior of a solvated particle. However, as it was discussed in the literature [8,10,12,[14][15][16], this method is not easy to use in simulations due to important finite size effects. This work is devoted to discuss this problem and to establish in what conditions, in a numerical simulation, the friction coefficient of a solvated particle of large mass and size can be credibly determined.…”

“…Several theoretical works [6,7] and works based on numerical simulations [8][9][10][11] have been devoted to this question. The main problem addressed in these works was that of the determination of the lower bounds of the size and mass ratios above which, to a good approximation, the motion of the solvated particles is Brownian.…”

“…It has been proposed in [8] to bypass the search of such a plateau in ξ N (t) by computing ξ from the integration of < F(0) . F(t) > from t = 0 to the value of t = t 1 where, for the first times when t increases, < F(0) .…”