Monte Carlo methods for estimating depletion potentials in highly size-asymmetrical hard sphere mixtures

D. J. Ashton, V. Sánchez-Gil, N. B. Wilding

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We investigate Monte Carlo simulation strategies for determining the effective (“depletion”) potential between a pair of hard spheres immersed in a dense sea of much smaller hard spheres. Two routes to the depletion potential are considered. The first is based on estimates of the insertion probability of one big sphere in the presence of the other; we describe and compare three such methods. The second route exploits collective (cluster) updating to sample the depletion potential as a function of the separation of the big particles; we describe two such methods. For both routes, we find that the sampling efficiency at high densities of small particles can be enhanced considerably by exploiting “geometrical shortcuts” that focus the computational effort on a subset of small particles. All the methods we describe are readily extendable to particles interacting via arbitrary potentials.
Original languageEnglish
Article number144102
JournalJournal of Chemical Physics
Volume139
Issue number14
DOIs
Publication statusPublished - 14 Oct 2013

Fingerprint

Monte Carlo method
depletion
Monte Carlo methods
estimating
routes
Sampling
set theory
insertion
sampling
estimates
simulation
Monte Carlo simulation

Cite this

Monte Carlo methods for estimating depletion potentials in highly size-asymmetrical hard sphere mixtures. / Ashton, D. J.; Sánchez-Gil, V.; Wilding, N. B.

In: Journal of Chemical Physics, Vol. 139, No. 14, 144102, 14.10.2013.

Research output: Contribution to journalArticle

@article{fca26ba1c546429eb35a0083cc0809ca,
title = "Monte Carlo methods for estimating depletion potentials in highly size-asymmetrical hard sphere mixtures",
abstract = "We investigate Monte Carlo simulation strategies for determining the effective (“depletion”) potential between a pair of hard spheres immersed in a dense sea of much smaller hard spheres. Two routes to the depletion potential are considered. The first is based on estimates of the insertion probability of one big sphere in the presence of the other; we describe and compare three such methods. The second route exploits collective (cluster) updating to sample the depletion potential as a function of the separation of the big particles; we describe two such methods. For both routes, we find that the sampling efficiency at high densities of small particles can be enhanced considerably by exploiting “geometrical shortcuts” that focus the computational effort on a subset of small particles. All the methods we describe are readily extendable to particles interacting via arbitrary potentials.",
author = "Ashton, {D. J.} and V. Sánchez-Gil and Wilding, {N. B.}",
year = "2013",
month = "10",
day = "14",
doi = "10.1063/1.4824137",
language = "English",
volume = "139",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "14",

}

TY - JOUR

T1 - Monte Carlo methods for estimating depletion potentials in highly size-asymmetrical hard sphere mixtures

AU - Ashton, D. J.

AU - Sánchez-Gil, V.

AU - Wilding, N. B.

PY - 2013/10/14

Y1 - 2013/10/14

N2 - We investigate Monte Carlo simulation strategies for determining the effective (“depletion”) potential between a pair of hard spheres immersed in a dense sea of much smaller hard spheres. Two routes to the depletion potential are considered. The first is based on estimates of the insertion probability of one big sphere in the presence of the other; we describe and compare three such methods. The second route exploits collective (cluster) updating to sample the depletion potential as a function of the separation of the big particles; we describe two such methods. For both routes, we find that the sampling efficiency at high densities of small particles can be enhanced considerably by exploiting “geometrical shortcuts” that focus the computational effort on a subset of small particles. All the methods we describe are readily extendable to particles interacting via arbitrary potentials.

AB - We investigate Monte Carlo simulation strategies for determining the effective (“depletion”) potential between a pair of hard spheres immersed in a dense sea of much smaller hard spheres. Two routes to the depletion potential are considered. The first is based on estimates of the insertion probability of one big sphere in the presence of the other; we describe and compare three such methods. The second route exploits collective (cluster) updating to sample the depletion potential as a function of the separation of the big particles; we describe two such methods. For both routes, we find that the sampling efficiency at high densities of small particles can be enhanced considerably by exploiting “geometrical shortcuts” that focus the computational effort on a subset of small particles. All the methods we describe are readily extendable to particles interacting via arbitrary potentials.

UR - http://www.scopus.com/inward/record.url?scp=84886881922&partnerID=8YFLogxK

UR - http://dx.doi.org/10.1063/1.4824137

U2 - 10.1063/1.4824137

DO - 10.1063/1.4824137

M3 - Article

VL - 139

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 14

M1 - 144102

ER -