Systematic coarse graining of 4-Cyano-4′-pentylbiphenyl

Megariotis, G; Vyrkou, A; Leygue, A; Theodorou, DN

dc.contributor.author	Megariotis, G	en
dc.contributor.author	Vyrkou, A	en
dc.contributor.author	Leygue, A	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T02:47:29Z
dc.date.available	2014-03-01T02:47:29Z
dc.date.issued	2011	en
dc.identifier.issn	0888-5885	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/33172
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	Aromatic rings	en
dc.subject.other	Atomistic models	en
dc.subject.other	Atomistic simulations	en
dc.subject.other	Biphenyl moiety	en
dc.subject.other	Boltzmann inversion	en
dc.subject.other	Coarse grained models	en
dc.subject.other	Coarse Graining	en
dc.subject.other	Computational costs	en
dc.subject.other	Cyano groups	en
dc.subject.other	Effective interactions	en
dc.subject.other	Experimental values	en
dc.subject.other	First-order	en
dc.subject.other	Intermolecular correlations	en
dc.subject.other	Intermolecular potentials	en
dc.subject.other	Isotropic phase	en
dc.subject.other	Liquid-crystalline phasis	en
dc.subject.other	Ordered phase	en
dc.subject.other	Ordering temperature	en
dc.subject.other	Ordering transitions	en
dc.subject.other	Rescaling	en
dc.subject.other	Scaling-up	en
dc.subject.other	Superatoms	en
dc.subject.other	System size	en
dc.subject.other	Liquids	en
dc.subject.other	Computer simulation	en
dc.title	Systematic coarse graining of 4-Cyano-4′-pentylbiphenyl	en
heal.type	conferenceItem	en
heal.identifier.primary	10.1021/ie901957r	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ie901957r	en
heal.language	English	en
heal.publicationDate	2011	en
heal.abstract	A coarse-grained model is derived for a liquid-crystal-forming molecule, 4-cyano-4′-pentylbiphenyl (5CB), from a detailed atomistic model using the iterative Boltzmann inversion (IBI) method in the isotropic phase at 315 K and 1 bar. The coarse-grained model consists of five ""superatoms"" (one for the cyano group, two for the aromatic rings in the biphenyl moiety, and two for the alkyl tail), which are categorized as three types. A modification of IBI, wherein only one of the effective intermolecular potentials (the one corresponding to the superatom pair whose intermolecular correlation function exhibits the highest deviation from the atomistic one) is updated at each iteration, proves to be necessary to achieve convergence. The coarse-grained model, which enables a savings of a factor of 35 in computational cost relative to atomistic simulation, is used to explore ordering into liquid-crystalline phases at lower temperatures. It is found to yield a first-order ordering transition at 288 K with small hysteresis and negligible system size effects. A detailed investigation in terms of various structural and dynamical measurements indicates that the ordered phase is of the smectic type rather than nematic, as observed experimentally. The ordering temperature can be brought close to the experimental value of 308.5 K through the simple rescaling of the intermolecular effective interaction potentials employed in the coarse-grained model. A nematic ordered phase can be obtained from the coarse-grained model by scaling up the head-head and tail-tail effective interaction potentials obtained by IBI. © 2010 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Industrial and Engineering Chemistry Research	en
dc.identifier.doi	10.1021/ie901957r	en
dc.identifier.isi	ISI:000286027900009	en
dc.identifier.volume	50	en
dc.identifier.issue	2	en
dc.identifier.spage	546	en
dc.identifier.epage	556	en