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Monte Carlo study of disorder in HMTA

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dc.contributor.authorGoossens, Darren
dc.contributor.authorWelberry, Thomas
dc.date.accessioned2015-12-13T23:26:00Z
dc.date.issued2001
dc.date.updated2015-12-12T09:44:53Z
dc.description.abstractWe investigate disordered solids by automated fitting of a Monte Carlo simulation of a crystal to observed single-crystal diffuse X-ray scattering. This method has been extended to the study of crystals of relatively large organic molecules by using a z-matrix to describe the molecules. This allows exploration of motions within molecules. We refer to the correlated thermal motion observed in benzil, and to the occupational and thermal disorder in the 1:1 adduct of hexamethylenetetramine and azelaic acid, HMTA. The technique is capable of giving insight into modes of vibration within molecules and correlated motions between molecules.
dc.identifier.issn0010-4655
dc.identifier.urihttp://hdl.handle.net/1885/92650
dc.publisherElsevier
dc.sourceComputer Physics Communications
dc.subjectKeywords: Computer simulation; Monte Carlo methods; Single crystals; Thermal effects; Unsaturated compounds; X ray scattering; Thermal disorder; Molecular orientation Desordered materials; Diffuse scattering; Monte Carlo simulation
dc.titleMonte Carlo study of disorder in HMTA
dc.typeJournal article
local.bibliographicCitation.lastpage390
local.bibliographicCitation.startpage387
local.contributor.affiliationGoossens, Darren, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationWelberry, Thomas, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidGoossens, Darren, u4000307
local.contributor.authoruidWelberry, Thomas, u7500616
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030499 - Medicinal and Biomolecular Chemistry not elsewhere classified
local.identifier.ariespublicationMigratedxPub25800
local.identifier.citationvolume142
local.identifier.doi10.1016/S0010-4655(01)00389-7
local.identifier.scopusID2-s2.0-0035892940
local.type.statusPublished Version

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