Coarse graining using pretabulated potentials: Liquid benzene

Zacharopoulos, N; Vergadou, N; Theodorou, DN

dc.contributor.author	Zacharopoulos, N	en
dc.contributor.author	Vergadou, N	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:21:59Z
dc.date.available	2014-03-01T01:21:59Z
dc.date.issued	2005	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/16428
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Atomistic representation	en
dc.subject.other	Boltzmann constants	en
dc.subject.other	Coarse grains	en
dc.subject.other	Polymer chains	en
dc.subject.other	Algorithms	en
dc.subject.other	Atoms	en
dc.subject.other	Binding energy	en
dc.subject.other	Chemical bonds	en
dc.subject.other	Computer simulation	en
dc.subject.other	Degrees of freedom (mechanics)	en
dc.subject.other	Mathematical models	en
dc.subject.other	Monomers	en
dc.subject.other	Numerical methods	en
dc.subject.other	Polymers	en
dc.subject.other	Potential energy	en
dc.subject.other	Thermodynamic properties	en
dc.subject.other	Viscosity	en
dc.subject.other	Benzene	en
dc.title	Coarse graining using pretabulated potentials: Liquid benzene	en
heal.type	journalArticle	en
heal.identifier.primary	10.1063/1.1948370	en
heal.identifier.secondary	http://dx.doi.org/10.1063/1.1948370	en
heal.identifier.secondary	244111	en
heal.language	English	en
heal.publicationDate	2005	en
heal.abstract	The large length and time scales involved in polymer simulation render the atomistic representation of polymer systems a computationally expensive and unnecessarily detailed procedure. We present a novel coarse-graining method for the description of nonbonded interactions between moieties composing the monomeric units of polymers, phenyl rings in particular. The method is based on the determination of the interactions between pairs of moieties from precalculated and tabulated values of the energy between the moieties in their atomistic representation. Validation of the method is performed by carrying out coarse-grained and fully atomistic simulations of a benzene liquid, where structural and thermodynamic properties at various state points are compared. The effects of the coarse grained model assumptions and of the energy table dimension and discretization are investigated. Results are also presented for the reverse mapping from the coarse grained to the fully atomistic representation. (c) 2005 American Institute of Physics.	en
heal.publisher	AMER INST PHYSICS	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.doi	10.1063/1.1948370	en
dc.identifier.isi	ISI:000230332400015	en
dc.identifier.volume	122	en
dc.identifier.issue	24	en