A mean-field approach to simulating anisotropic particles.

Autor:	Ramasubramani V; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA., Vo T; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA., Anderson JA; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA., Glotzer SC; Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA.
Jazyk:	angličtina
Zdroj:	The Journal of chemical physics [J Chem Phys] 2020 Aug 28; Vol. 153 (8), pp. 084106.
DOI:	10.1063/5.0019735
Abstrakt:	We introduce a mean-field theoretical framework for generalizing isotropic pair potentials to anisotropic shapes. This method is suitable for generating pair potentials that can be used in both Monte Carlo and molecular dynamics simulations. We demonstrate the application of this theory by deriving a Lennard-Jones (LJ)-like potential for arbitrary geometries along with a Weeks-Chandler-Anderson-like repulsive variant, showing that the resulting potentials behave very similarly to standard LJ potentials while also providing a nearly conformal mapping of the underlying shape. We then describe an implementation of this potential in the simulation engine HOOMD-blue and discuss the challenges that must be overcome to achieve a sufficiently robust and performant implementation. The resulting potential can be applied to smooth geometries like ellipsoids and to convex polytopes. We contextualize these applications with reference to the existing methods for simulating such particles. The pair potential is validated using standard criteria, and its performance is compared to existing methods for comparable simulations. Finally, we show the results of self-assembly simulations, demonstrating that this method can be used to study the assembly of anisotropic particles into crystal structures.
Databáze:	MEDLINE
Externí odkaz:	Zobrazit plný text záznamu