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Coarse-Grained Potential for Interaction with a Spherical Colloidal Particle and Planar Wall

SYSNO ASEP	0352917
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Coarse-Grained Potential for Interaction with a Spherical Colloidal Particle and Planar Wall
Author(s)	Předota, Milan (UCHP-M)_{RID, ORCID, SAI} Nezbeda, Ivo (UCHP-M)_{RID, ORCID, SAI} Pařez, Stanislav (UCHP-M)_{RID, ORCID, SAI}
Source Title	Collection of Czechoslovak Chemical Communications. - : Ústav organické chemie a biochemie AV ČR, v. v. i. - ISSN 0010-0765 Roč. 75, č. 5 (2010), s. 527-545
Number of pages	9 s.
Language	eng - English
Country	CZ - Czech Republic
Keywords	spherical colloidal particles ; surface interaction ; molecular simulations
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA203/08/0094 GA ČR - Czech Science Foundation (CSF)
	IAA400720802 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z40720504 - UCHP-M (2005-2011)
UT WOS	000278507100003
DOI	10.1135/cccc2009542
Annotation	An effective coarse-grained interaction potential between a point particle and a spherical colloidal particle with continuously distributed inverse power-law interaction sites is derived. The potential covers all ranges of spherical particle size, from a point particle up to an infinitely large particle forming a planar surface. In the small size limit, the point-to-point interaction is recovered, while in the limit of an infinitely large sphere the potential comes over to the known particle–wall potentials as, e.g., the 9–3 potential in the case of the Lennard–Jones interaction. Correctness and usefulness of the derived potential is exemplified by its application to SPC/E water at a graphite sphere and wall.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2011

Number of the records: 1