Reduced-variance orientational distribution functions from torque sampling

Title data

Renner, Johannes ; Schmidt, Matthias ; de las Heras, Daniel:
Reduced-variance orientational distribution functions from torque sampling.
In: Journal of Physics: Condensed Matter. Vol. 35 (2023) Issue 23 . - 235901.
ISSN 1361-648X
DOI: https://doi.org/10.1088/1361-648X/acc522

Official URL:

Abstract in another language

We introduce a method to sample the orientational distribution function in computer simulations. The method is based on the exact torque balance equation for classical many-body systems of interacting anisotropic particles in equilibrium. Instead of the traditional counting of events, we reconstruct the orientational distribution function via an orientational integral of the torque acting on the particles. We test the torque sampling method in two- and three-dimensions, using both Langevin dynamics and overdamped Brownian dynamics, and with two interparticle interaction potentials. In all cases the torque sampling method produces profiles of the orientational distribution function with better accuracy than those obtained with the traditional counting method. The accuracy of the torque sampling method is independent of the bin size, and hence it is possible to resolve the orientational distribution function with arbitrarily small angular resolutions.

Further data

Item Type:	Article in a journal
Refereed:	Yes
Keywords:	torque balance; orientational distribution function; torque sampling; reduced variance; liquid crystals
Institutions of the University:	Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics II > Chair Theoretical Physics II - Univ.-Prof. Dr. Matthias Schmidt Faculties Faculties > Faculty of Mathematics, Physics und Computer Science Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics II
Result of work at the UBT:	Yes
DDC Subjects:	500 Science > 530 Physics
Date Deposited:	30 Mar 2024 22:00
Last Modified:	02 Apr 2024 06:12
URI:	https://eref.uni-bayreuth.de/id/eprint/89115