Rejection-free Monte Carlo scheme for anisotropic particles

Citations Over Time

Abstract

We extend the geometric cluster algorithm [J. Liu and E. Luijten, Phys. Rev. Lett. 92, 035504 (2004)], a highly efficient, rejection-free Monte Carlo scheme for fluids and colloidal suspensions, to the case of anisotropic particles. This is made possible by adopting hyperspherical boundary conditions. A detailed derivation of the algorithm is presented, along with extensive implementation details as well as benchmark results. We describe how the quaternion notation is particularly suitable for the four-dimensional geometric operations employed in the algorithm. We present results for asymmetric Lennard-Jones dimers and for the Yukawa one-component plasma in hyperspherical geometry. The efficiency gain that can be achieved compared to conventional, Metropolis-type Monte Carlo simulations is investigated for rod-sphere mixtures as a function of rod aspect ratio, rod-sphere diameter ratio, and rod concentration. The effect of curved geometry on physical properties is addressed.

Related Papers

• → Monte Carlo Simulations(2008)267 cited
• → Monte Carlo Device Simulation: Full Band and Beyond(1991)269 cited
• → Evaluating View Factors Using a Hybrid Monte-Carlo Method(2022)9 cited
• → Full Atomistic Kinetic Monte Carlo and First Principles Study on Electromotive Force of SOFC with Direct Counting Approach(2017)1 cited
• → Energy difference functions in Monte Carlo simulations(1982)28 cited