Studying vapor-liquid transition using a generalized ensemble Ballal, Deepti Lu, Qing Raju, Muralikrishna Song, Xueyu Song, Xueyu
dc.contributor.department Ames National Laboratory
dc.contributor.department Chemistry 2019-12-30T22:33:47.000 2020-06-29T23:23:41Z 2020-06-29T23:23:41Z 2020-10-02 2019-10-02
dc.description.abstract <p>Homogeneous vapor-liquid nucleation is studied using the generalized Replica Exchange Method (gREM). The generalized ensemble allows the study of unstable states that cannot directly be studied in the canonical ensemble. Along with replica exchange, this allows for efficient sampling of the multiple states in a single simulation. Statistical Temperature Weighted Histogram Analysis Method is used for postprocessing to get a continuous free energy curve from bulk vapor to bulk liquid. gREM allows the study of planar, cylindrical, and spherical interfaces in a single simulation. The excess Gibbs free energy for the formation of a spherical liquid droplet in vapor for a Lennard-Jones system is calculated from the free energy curve and compared against the umbrella sampling results. The nucleation free energy barrier obtained from gREM is then used to calculate the nucleation rate without relying on any classification scheme for separating the vapor and liquid.</p>
dc.identifier archive/
dc.identifier.articleid 1528
dc.identifier.contextkey 16084880
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_manuscripts/518
dc.language.iso en
dc.relation.ispartofseries IS-J 10062
dc.source.bitstream archive/|||Sat Jan 15 00:45:28 UTC 2022
dc.source.uri 10.1063/1.5116252
dc.subject.disciplines Biological and Chemical Physics
dc.subject.keywords Gas liquid interfaces
dc.subject.keywords Thermodynamic functions
dc.subject.keywords Statistical analysis
dc.subject.keywords Replica exchange method
dc.subject.keywords Equilibrium thermodynamics
dc.subject.keywords Statistical thermodynamics
dc.subject.keywords Free energy landscapes
dc.subject.keywords Phase transitions
dc.subject.keywords Monte Carlo methods
dc.title Studying vapor-liquid transition using a generalized ensemble
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 09534289-fb52-477b-b600-33ae2f778a5f
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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