{"id":"https://openalex.org/W2154691988","doi":"https://doi.org/10.1088/1742-6596/487/1/012002","title":"Simulating Phase Equilibria using Wang-Landau-Transition Matrix Monte Carlo","display_name":"Simulating Phase Equilibria using Wang-Landau-Transition Matrix Monte Carlo","publication_year":2014,"publication_date":"2014-03-11","ids":{"openalex":"https://openalex.org/W2154691988","doi":"https://doi.org/10.1088/1742-6596/487/1/012002","mag":"2154691988"},"language":"en","primary_location":{"id":"doi:10.1088/1742-6596/487/1/012002","doi":"https://doi.org/10.1088/1742-6596/487/1/012002","is_oa":true,"landing_page_url":"https://doi.org/10.1088/1742-6596/487/1/012002","pdf_url":"https://iopscience.iop.org/article/10.1088/1742-6596/487/1/012002/pdf","source":{"id":"https://openalex.org/S4210187594","display_name":"Journal of Physics Conference Series","issn_l":"1742-6588","issn":["1742-6588","1742-6596"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-class-a","anvur-scientific","cwts-core","jufo-1","norway-1","poland-40","vabb-shw"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Physics: Conference Series","raw_type":"journal-article"},"volume":null,"type":"conference-paper","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://iopscience.iop.org/article/10.1088/1742-6596/487/1/012002/pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5081120721","display_name":"Katie A. Maerzke","orcid":"https://orcid.org/0000-0003-0667-6696","observed_orcids":["https://orcid.org/0000-0003-0667-6696"]},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Katie A Maerzke","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064296114","display_name":"Lili Gai","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lili Gai","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049584797","display_name":"Peter T. Cummings","orcid":"https://orcid.org/0000-0002-9766-2216","observed_orcids":["https://orcid.org/0000-0002-9766-2216"]},"institutions":[{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]},{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]},{"id":"https://openalex.org/I4390039300","display_name":"Center for Nanophase Materials Sciences","ror":"https://ror.org/01wass480","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294","https://openalex.org/I4390039300"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peter T Cummings","raw_affiliation_strings":["Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA","Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA","institution_ids":["https://openalex.org/I1289243028","https://openalex.org/I4390039300"]},{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USA","institution_ids":["https://openalex.org/I200719446"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5072586806","display_name":"Clare McCabe","orcid":"https://orcid.org/0000-0002-8552-9135","observed_orcids":["https://orcid.org/0000-0002-8552-9135"]},"institutions":[{"id":"https://openalex.org/I200719446","display_name":"Vanderbilt University","ror":"https://ror.org/02vm5rt34","country_code":"US","type":"education","lineage":["https://openalex.org/I200719446"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Clare McCabe","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USA","Department of Chemistry, Vanderbilt University, Nashville, TN 37235, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235, USA","institution_ids":["https://openalex.org/I200719446"]},{"raw_affiliation_string":"Department of Chemistry, Vanderbilt University, Nashville, TN 37235, USA","institution_ids":["https://openalex.org/I200719446"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":5.575,"has_fulltext":true,"cited_by_count":12,"citation_normalized_percentile":{"value":0.9588015,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"487","issue":null,"first_page":"012002","last_page":"012002"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.8246999979019165,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.8246999979019165,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.10580000281333923,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.028999999165534973,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/wang-landau-algorithm","display_name":"Wang-Landau algorithm","score":0.9620000123977661},{"id":"https://openalex.org/keywords/phase-equilibria","display_name":"phase equilibria","score":0.8930000066757202},{"id":"https://openalex.org/keywords/density-of-states","display_name":"density of states","score":0.8140000104904175},{"id":"https://openalex.org/keywords/hamiltonian-monte-carlo","display_name":"Hamiltonian Monte Carlo","score":0.8830000162124634},{"id":"https://openalex.org/keywords/convergence","display_name":"convergence","score":0.6470000147819519}],"concepts":[{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.8035251498222351},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.649704098701477},{"id":"https://openalex.org/C13153151","wikidata":"https://www.wikidata.org/wiki/Q1639846","display_name":"Hybrid Monte Carlo","level":4,"score":0.5997200608253479},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.5440844297409058},{"id":"https://openalex.org/C106487976","wikidata":"https://www.wikidata.org/wiki/Q685816","display_name":"Matrix (chemical analysis)","level":2,"score":0.5228912234306335},{"id":"https://openalex.org/C49555168","wikidata":"https://www.wikidata.org/wiki/Q176583","display_name":"Stochastic matrix","level":3,"score":0.4825277030467987},{"id":"https://openalex.org/C37669827","wikidata":"https://www.wikidata.org/wiki/Q6904703","display_name":"Monte Carlo molecular modeling","level":4,"score":0.4748014509677887},{"id":"https://openalex.org/C15482360","wikidata":"https://www.wikidata.org/wiki/Q15238499","display_name":"Monte Carlo algorithm","level":3,"score":0.4598880708217621},{"id":"https://openalex.org/C122592724","wikidata":"https://www.wikidata.org/wiki/Q3855635","display_name":"Dynamic Monte Carlo method","level":3,"score":0.4513517916202545},{"id":"https://openalex.org/C149288129","wikidata":"https://www.wikidata.org/wiki/Q185357","display_name":"Phase transition","level":2,"score":0.4451422691345215},{"id":"https://openalex.org/C16016025","wikidata":"https://www.wikidata.org/wiki/Q3861408","display_name":"Quantum Monte Carlo","level":3,"score":0.43667107820510864},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.42367690801620483},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.286262571811676},{"id":"https://openalex.org/C111350023","wikidata":"https://www.wikidata.org/wiki/Q1191869","display_name":"Markov chain Monte Carlo","level":3,"score":0.2417735457420349},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.16021239757537842},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.1408851146697998},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.07286539673805237},{"id":"https://openalex.org/C50522688","wikidata":"https://www.wikidata.org/wiki/Q189833","display_name":"Economic growth","level":1,"score":0.0},{"id":"https://openalex.org/C98763669","wikidata":"https://www.wikidata.org/wiki/Q176645","display_name":"Markov chain","level":2,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1088/1742-6596/487/1/012002","doi":"https://doi.org/10.1088/1742-6596/487/1/012002","is_oa":true,"landing_page_url":"https://doi.org/10.1088/1742-6596/487/1/012002","pdf_url":"https://iopscience.iop.org/article/10.1088/1742-6596/487/1/012002/pdf","source":{"id":"https://openalex.org/S4210187594","display_name":"Journal of Physics Conference Series","issn_l":"1742-6588","issn":["1742-6588","1742-6596"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-class-a","anvur-scientific","cwts-core","jufo-1","norway-1","poland-40","vabb-shw"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Physics: Conference Series","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1088/1742-6596/487/1/012002","doi":"https://doi.org/10.1088/1742-6596/487/1/012002","is_oa":true,"landing_page_url":"https://doi.org/10.1088/1742-6596/487/1/012002","pdf_url":"https://iopscience.iop.org/article/10.1088/1742-6596/487/1/012002/pdf","source":{"id":"https://openalex.org/S4210187594","display_name":"Journal of Physics Conference Series","issn_l":"1742-6588","issn":["1742-6588","1742-6596"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-class-a","anvur-scientific","cwts-core","jufo-1","norway-1","poland-40","vabb-shw"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Physics: Conference Series","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G8334437347","display_name":"Collaborative Research: A Petaflop Cyberinfrastructure for Computing Free Energy Landscapes of Macro- and Biomolecular Systems","funder_award_id":"0904879","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320310010","display_name":"University of Georgia","ror":"https://ror.org/00te3t702"},{"id":"https://openalex.org/F4320317220","display_name":"National Energy Research Scientific Computing Center","ror":"https://ror.org/05v3mvq14"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2154691988.pdf","grobid_xml":"https://content.openalex.org/works/W2154691988.grobid-xml"},"referenced_works_count":140,"referenced_works":["https://openalex.org/W2393762","https://openalex.org/W42158766","https://openalex.org/W1480586711","https://openalex.org/W1558107719","https://openalex.org/W1964061200","https://openalex.org/W1965800930","https://openalex.org/W1966109272","https://openalex.org/W1969135886","https://openalex.org/W1969976518","https://openalex.org/W1970897635","https://openalex.org/W1971566407","https://openalex.org/W1971745756","https://openalex.org/W1974390117","https://openalex.org/W1974704755","https://openalex.org/W1976064981","https://openalex.org/W1977598757","https://openalex.org/W1977741825","https://openalex.org/W1978886491","https://openalex.org/W1982107642","https://openalex.org/W1983628095","https://openalex.org/W1985273451","https://openalex.org/W1985893934","https://openalex.org/W1986009807","https://openalex.org/W1986561215","https://openalex.org/W1986698902","https://openalex.org/W1986721011","https://openalex.org/W1986993523","https://openalex.org/W1987943700","https://openalex.org/W1989716864","https://openalex.org/W1991027031","https://openalex.org/W1993177346","https://openalex.org/W1994176698","https://openalex.org/W1994225489","https://openalex.org/W1996159273","https://openalex.org/W1999467371","https://openalex.org/W1999515493","https://openalex.org/W2000235846","https://openalex.org/W2001047437","https://openalex.org/W2001805023","https://openalex.org/W2003582562","https://openalex.org/W2004362219","https://openalex.org/W2004769363","https://openalex.org/W2005278240","https://openalex.org/W2005783408","https://openalex.org/W2006522347","https://openalex.org/W2006816850","https://openalex.org/W2009113593","https://openalex.org/W2009482387","https://openalex.org/W2013455940","https://openalex.org/W2013979082","https://openalex.org/W2014877786","https://openalex.org/W2015102694","https://openalex.org/W2015154230","https://openalex.org/W2015525679","https://openalex.org/W2015794896","https://openalex.org/W2017106972","https://openalex.org/W2019145327","https://openalex.org/W2021869982","https://openalex.org/W2022969670","https://openalex.org/W2024363153","https://openalex.org/W2025207078","https://openalex.org/W2027384625","https://openalex.org/W2029723863","https://openalex.org/W2029940779","https://openalex.org/W2030081405","https://openalex.org/W2031228486","https://openalex.org/W2032352900","https://openalex.org/W2034889616","https://openalex.org/W2036354340","https://openalex.org/W2040398799","https://openalex.org/W2043432627","https://openalex.org/W2045192558","https://openalex.org/W2046816329","https://openalex.org/W2047573131","https://openalex.org/W2049306289","https://openalex.org/W2049692753","https://openalex.org/W2049766050","https://openalex.org/W2051039246","https://openalex.org/W2051477329","https://openalex.org/W2052115827","https://openalex.org/W2057936528","https://openalex.org/W2059555932","https://openalex.org/W2059556870","https://openalex.org/W2059601615","https://openalex.org/W2060787585","https://openalex.org/W2061077039","https://openalex.org/W2061773737","https://openalex.org/W2061832018","https://openalex.org/W2062709217","https://openalex.org/W2063509013","https://openalex.org/W2064708618","https://openalex.org/W2068230333","https://openalex.org/W2068844819","https://openalex.org/W2072033878","https://openalex.org/W2073190817","https://openalex.org/W2074118653","https://openalex.org/W2074650972","https://openalex.org/W2075550227","https://openalex.org/W2077958064","https://openalex.org/W2078402834","https://openalex.org/W2078805483","https://openalex.org/W2079360564","https://openalex.org/W2079732885","https://openalex.org/W2079852161","https://openalex.org/W2083280624","https://openalex.org/W2083735669","https://openalex.org/W2088898664","https://openalex.org/W2089435371","https://openalex.org/W2089820440","https://openalex.org/W2090560486","https://openalex.org/W2102740021","https://openalex.org/W2108595165","https://openalex.org/W2116039219","https://openalex.org/W2118717214","https://openalex.org/W2124191860","https://openalex.org/W2126812663","https://openalex.org/W2128392436","https://openalex.org/W2139286850","https://openalex.org/W2139687154","https://openalex.org/W2140695632","https://openalex.org/W2144059939","https://openalex.org/W2146130865","https://openalex.org/W2146895524","https://openalex.org/W2147033002","https://openalex.org/W2150547770","https://openalex.org/W2152590650","https://openalex.org/W2155385783","https://openalex.org/W2158272796","https://openalex.org/W2170198945","https://openalex.org/W2171765029","https://openalex.org/W2319259686","https://openalex.org/W2321232906","https://openalex.org/W2323337489","https://openalex.org/W2369991688","https://openalex.org/W2614970598","https://openalex.org/W3000113368","https://openalex.org/W3101195642","https://openalex.org/W3102329131","https://openalex.org/W4244370844","https://openalex.org/W4244584041"],"related_works":["https://openalex.org/W2090560486","https://openalex.org/W1982107642","https://openalex.org/W2102944789","https://openalex.org/W2139286850","https://openalex.org/W2073190817","https://openalex.org/W1991027031","https://openalex.org/W1986721011","https://openalex.org/W1524544158","https://openalex.org/W7055053938","https://openalex.org/W7097788571"],"abstract_inverted_index":{"We":[0],"will":[1],"examine":[2],"the":[3,8,48,50,53,73,78,83,87,116,124,129],"strengths":[4],"and":[5,10,25,55,109,119],"weaknesses":[6],"of":[7,20,52,58,77,80,92],"Wang-Landau":[9,37,84,117],"transition":[11,38,93,125],"matrix":[12,30,39,94,100,126],"Monte":[13,31,40,95],"Carlo":[14,32,41],"methods":[15],"for":[16,61],"simulating":[17],"phase":[18,62],"equilibria":[19,63],"continuous":[21],"molecular":[22],"systems":[23],"alone":[24],"as":[26],"a":[27,35,56],"combined":[28,36],"Wang-Landautransition":[29],"algorithm.":[33],"Although":[34],"algorithm":[42,85,102,118],"has":[43,65,110],"been":[44,67],"previously":[45],"reported":[46],"in":[47,90],"literature,":[49],"details":[51],"method":[54,71],"discussion":[57],"its":[59],"performance":[60],"simulations":[64,130],"not":[66],"presented.":[68],"The":[69,97],"hybrid":[70,98],"combines":[72],"rapid":[74],"initial":[75],"estimate":[76],"density":[79],"states":[81],"from":[82],"with":[86,137],"continual":[88],"improvement":[89],"convergence":[91,113],"Carlo.":[96],"Wang-Landau-transition":[99],"(WL-TM)":[101],"is":[103,120],"found":[104],"to":[105,131],"be":[106],"more":[107,121],"efficient":[108],"much":[111],"better":[112],"properties":[114],"than":[115,123],"robust":[122],"algorithm,":[127],"enabling":[128],"reach":[132],"relatively":[133],"low":[134],"reduced":[135],"temperatures":[136],"ease.":[138]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}