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dc.contributor.authorBanerjee, Atreyee
dc.contributor.authorWales, David J
dc.date.accessioned2021-11-03T13:42:41Z
dc.date.available2021-11-03T13:42:41Z
dc.date.issued2021-11-02
dc.date.submitted2021-08-05
dc.identifier.issn0953-8984
dc.identifier.othercmac2f6d
dc.identifier.otherac2f6d
dc.identifier.otherjpcm-119136.r1
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/330233
dc.descriptionFunder: Engineering and Physical Sciences Research Council; doi: https://doi.org/10.13039/501100000266
dc.description.abstractAbstract: The short-range nature of the repulsive Weeks–Chandler–Anderson (WCA) potential can create free particles/rattlers in a condensed system. The presence of rattlers complicates the analysis of the energy landscape due to extra zero-frequency normal modes. By employing a long-range Gaussian tail modification, we remove the rattlers without changing the structure and the dynamics of the system, and successfully describe the potential energy landscape in terms of minima and transition states. This coarse-grained description of the landscape and the dynamical properties of the modified potential exhibit characteristic signatures of glass-forming liquids. However, we show that despite having qualitatively similar behaviour, the modified WCA potential is less frustrated compared to its attractive counterpart.
dc.languageen
dc.publisherIOP Publishing
dc.subjectPaper
dc.subjectWomen in Computational Condensed Matter Physics
dc.subjectenergy landscape
dc.subjectsupercooled liquid
dc.subjectglass
dc.subjectstructure dynamics
dc.subjectdis-connectivity graph
dc.titleEnergy landscapes for a modified repulsive Weeks–Chandler–Andersen potential
dc.typeArticle
dc.date.updated2021-11-03T13:42:40Z
prism.issueIdentifier3
prism.publicationNameJournal of Physics: Condensed Matter
prism.volume34
dc.identifier.doi10.17863/CAM.77674
dcterms.dateAccepted2021-10-13
rioxxterms.versionofrecord10.1088/1361-648x/ac2f6d
rioxxterms.versionVoR
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by/4.0/
dc.contributor.orcidBanerjee, Atreyee [0000-0002-0518-609X]
dc.contributor.orcidWales, David J [0000-0002-3555-6645]
dc.identifier.eissn1361-648X


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