Title:
A lattice dynamics study of a Langmuir monolayer of monounsaturated fatty acids

dc.contributor.author Levine, Yehudi K.
dc.contributor.author Kolinski, Andrzej
dc.contributor.author Skolnick, Jeffrey
dc.contributor.corporatename Universiteit Utrecht
dc.contributor.corporatename Scripps Research Institute. Dept. of Molecular Biology
dc.date.accessioned 2009-02-13T19:01:51Z
dc.date.available 2009-02-13T19:01:51Z
dc.date.issued 1993-05-01
dc.description ©1993 American Institute of Physics en
dc.description The electronic version of this article is the complete one and can be found online at: http://link.aip.org/link/?JCPSA6/98/7581/1
dc.description DOI:10.1063/1.464698
dc.description.abstract A Monte Carlo dynamics (MCD) scheme has been applied in a study of the effects of unsaturated double bonds on the internal conformational dynamics and orientational order of hydrocarbon chains arranged in a monolayer on the surface of an impenetrable interface. The MCD algorithm makes use of the high coordination {2 1 0} lattice for the representation of both sp³ and sp² valence states of the carbon atoms. The chain dynamics are considered to arise from a superposition of local conformational rearrangements. The simulations reproduced the principal features of the experimentally observed order parameter profiles of the C–H bonds on taking into account the intramolecular conformational energy of the molecules and excluded volume effects. The results show that the introduction of a rigid, planar, unsaturated segment enhances the orientational order in the monolayer. The extent of the enhancement is larger for the trans unsaturated chains than for the cis unsaturated ones. The increase in orientational order is accompanied by a marked increase in the effective rotational correlation times, indicating that the unsaturated segments undergo slow and restricted motion. In addition, the C–H bonds of the saturated chain segment between the cis double bond and the headgroup of the chain undergo slower motions than the corresponding vectors in the saturated and trans unsaturated chains. This arises from the anchoring of the headgroup at the impenetrable monolayer interface. en
dc.identifier.citation Journal of Chemical Physics, 1993:98: 7581-7587 en
dc.identifier.issn 0021-9606
dc.identifier.uri http://hdl.handle.net/1853/26989
dc.language.iso en_US en
dc.publisher Georgia Institute of Technology en
dc.publisher.original American Institute of Physics
dc.subject Langmuir-Blodgett films en
dc.subject Lattice dynamics en
dc.subject Saturation en
dc.subject Carboxylic acids en
dc.subject Monte Carlo method en
dc.subject Conformational changes en
dc.subject Orientation en
dc.subject Order parameters en
dc.subject Chains en
dc.subject Interfaces en
dc.subject Algorithms en
dc.subject Simulation en
dc.subject Chemical bonds en
dc.title A lattice dynamics study of a Langmuir monolayer of monounsaturated fatty acids en
dc.type Text
dc.type.genre Article
dspace.entity.type Publication
local.contributor.author Skolnick, Jeffrey
local.contributor.corporatename College of Sciences
local.contributor.corporatename School of Biological Sciences
local.contributor.corporatename Center for the Study of Systems Biology
relation.isAuthorOfPublication 80f29357-f18b-4635-abd1-628d627d301d
relation.isOrgUnitOfPublication 85042be6-2d68-4e07-b384-e1f908fae48a
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relation.isOrgUnitOfPublication d3d635bd-b38e-4ef6-a2d0-0875b9a83e34
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