Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling and forward flux sampling: A comparison of simulation techniques

Details Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling and forward flux sampling: A comparison of simulation techniques Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling and forward flux sampling: A comparison of simulation techniques

2010-06-15

arxiv.org/abs/1006.2925v1

Physics

Condensed Matter

Soft Condensed Matter

Submitted to the Journal of Chemical Physics

Scientific paper

Over the last number of years several simulation methods have been introduced to study rare events such as nucleation. In this paper we examine the crystal nucleation rate of hard spheres using three such numerical techniques: molecular dynamics, forward flux sampling and a Bennett-Chandler type theory where the nucleation barrier is determined using umbrella sampling simulations. The resulting nucleation rates are compared with the experimental rates of Harland and Van Megen [J. L. Harland and W. van Megen, Phys. Rev. E 55, 3054 (1997)], Sinn et al. [C. Sinn et al., Prog. Colloid Polym. Sci. 118, 266 (2001)] and Schatzel and Ackerson [K. Schatzel and B.J. Ackerson, Phys. Rev. E, 48, 3766 (1993)] and the predicted rates for monodisperse and 5% polydisperse hard spheres of Auer and Frenkel [S. Auer and D. Frenkel, Nature 409, 1020 (2001)]. When the rates are examined in long-time diffusion units, we find agreement between all the theoretically predicted nucleation rates, however, the experimental results display a markedly different behaviour for low supersaturation. Additionally, we examined the pre-critical nuclei arising in the molecular dynamics, forward flux sampling, and umbrella sampling simulations. The structure of the nuclei appear independent of the simulation method, and in all cases, the nuclei contain on average significantly more face-centered-cubic ordered particles than hexagonal-close-packed ordered particles.

Affiliated with

Also associated with

No associations

Rating

Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling and forward flux sampling: A comparison of simulation techniques does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling and forward flux sampling: A comparison of simulation techniques, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling and forward flux sampling: A comparison of simulation techniques will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-104592