Long range correction for wall-fluid interaction in molecular dynamic simulations

Please use this identifier to cite or link to this item: http://dspace.mediu.edu.my:8181/xmlui/handle/1721.1/3886

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DC Field	Value	Language
dc.creator	He, Gang	-
dc.creator	Hadjiconstantinou, Nicolas G.	-
dc.date	2003-12-14T22:44:47Z	-
dc.date	2003-12-14T22:44:47Z	-
dc.date	2004-01	-
dc.date.accessioned	2013-10-09T02:32:58Z	-
dc.date.available	2013-10-09T02:32:58Z	-
dc.date.issued	2013-10-09	-
dc.identifier	http://hdl.handle.net/1721.1/3886	-
dc.identifier.uri	http://koha.mediu.edu.my:8181/xmlui/handle/1721	-
dc.description	A new method is proposed for correctly modeling the long range interaction between a fluid and a bounding wall in atomistic simulations. This method incorporates the molecular structure of the solid substrate while allowing for a finite interaction cutoff by making a proper estimation of long range correction for the fluid-wall interaction. The method is then applied to a molecular dynamic simulation of a spreading droplet. Conparison to simulations using several other previously used methods shows that the long range correction can be significant in some circumstances.	-
dc.description	Singapore-MIT Alliance (SMA)	-
dc.format	122468 bytes	-
dc.format	application/pdf	-
dc.language	en_US	-
dc.relation	High Performance Computation for Engineered Systems (HPCES);	-
dc.subject	wall-fluid interaction	-
dc.subject	long range correction	-
dc.subject	molecular dynamic simulation	-
dc.subject	spreading droplet	-
dc.title	Long range correction for wall-fluid interaction in molecular dynamic simulations	-
dc.type	Article	-
Appears in Collections:	MIT Items

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