{"id":"https://openalex.org/W599500802","doi":"https://doi.org/10.1137/15m1024858","title":"A Theoretical Examination of Diffusive Molecular Dynamics","display_name":"A Theoretical Examination of Diffusive Molecular Dynamics","publication_year":2016,"publication_date":"2016-01-01","ids":{"openalex":"https://openalex.org/W599500802","doi":"https://doi.org/10.1137/15m1024858","mag":"599500802"},"language":"en","primary_location":{"id":"doi:10.1137/15m1024858","is_oa":false,"landing_page_url":"https://doi.org/10.1137/15m1024858","pdf_url":null,"source":{"id":"https://openalex.org/S77200987","display_name":"SIAM Journal on Applied Mathematics","issn_l":"0036-1399","issn":["0036-1399","1095-712X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320508","host_organization_name":"Society for Industrial and Applied Mathematics","host_organization_lineage":["https://openalex.org/P4310320508"],"host_organization_lineage_names":["Society for Industrial and Applied Mathematics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"SIAM Journal on Applied Mathematics","raw_type":"journal-article"},"type":"preprint","indexed_in":["arxiv","crossref","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/1506.02569","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5007235018","display_name":"Gideon Simpson","orcid":"https://orcid.org/0000-0002-2300-6806"},"institutions":[{"id":"https://openalex.org/I72816309","display_name":"Drexel University","ror":"https://ror.org/04bdffz58","country_code":"US","type":"education","lineage":["https://openalex.org/I72816309"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"G. Simpson","raw_affiliation_strings":["Drexel University"],"affiliations":[{"raw_affiliation_string":"Drexel University","institution_ids":["https://openalex.org/I72816309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036018970","display_name":"Mitchell Luskin","orcid":"https://orcid.org/0000-0003-1981-199X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"M. Luskin","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5065999284","display_name":"David J. Srolovitz","orcid":"https://orcid.org/0000-0001-6038-020X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"D. J. Srolovitz","raw_affiliation_strings":["#N#               * University of Pennsylvania"],"affiliations":[{"raw_affiliation_string":"#N#               * University of Pennsylvania","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5007235018"],"corresponding_institution_ids":["https://openalex.org/I72816309"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.00064747,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"76","issue":"6","first_page":"2175","last_page":"2195"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12202","display_name":"nanoparticles nucleation surface interactions","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12202","display_name":"nanoparticles nucleation surface interactions","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10204","display_name":"Microstructure and mechanical properties","score":0.9969000220298767,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13552","display_name":"Advanced Materials Characterization Techniques","score":0.9957000017166138,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.7400323748588562},{"id":"https://openalex.org/keywords/kullback\u2013leibler-divergence","display_name":"Kullback\u2013Leibler divergence","score":0.6214170455932617},{"id":"https://openalex.org/keywords/gaussian","display_name":"Gaussian","score":0.6144538521766663},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5569154620170593},{"id":"https://openalex.org/keywords/divergence","display_name":"Divergence (linguistics)","score":0.5169953107833862},{"id":"https://openalex.org/keywords/binary-number","display_name":"Binary number","score":0.4828089475631714},{"id":"https://openalex.org/keywords/entropy","display_name":"Entropy (arrow of time)","score":0.41772907972335815},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.34347009658813477},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.33252692222595215},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.21829861402511597},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.13509628176689148}],"concepts":[{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.7400323748588562},{"id":"https://openalex.org/C171752962","wikidata":"https://www.wikidata.org/wiki/Q255166","display_name":"Kullback\u2013Leibler divergence","level":2,"score":0.6214170455932617},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.6144538521766663},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5569154620170593},{"id":"https://openalex.org/C207390915","wikidata":"https://www.wikidata.org/wiki/Q1230525","display_name":"Divergence (linguistics)","level":2,"score":0.5169953107833862},{"id":"https://openalex.org/C48372109","wikidata":"https://www.wikidata.org/wiki/Q3913","display_name":"Binary number","level":2,"score":0.4828089475631714},{"id":"https://openalex.org/C106301342","wikidata":"https://www.wikidata.org/wiki/Q4117933","display_name":"Entropy (arrow of time)","level":2,"score":0.41772907972335815},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.34347009658813477},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.33252692222595215},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.21829861402511597},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.13509628176689148},{"id":"https://openalex.org/C94375191","wikidata":"https://www.wikidata.org/wiki/Q11205","display_name":"Arithmetic","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1137/15m1024858","is_oa":false,"landing_page_url":"https://doi.org/10.1137/15m1024858","pdf_url":null,"source":{"id":"https://openalex.org/S77200987","display_name":"SIAM Journal on Applied Mathematics","issn_l":"0036-1399","issn":["0036-1399","1095-712X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320508","host_organization_name":"Society for Industrial and Applied Mathematics","host_organization_lineage":["https://openalex.org/P4310320508"],"host_organization_lineage_names":["Society for Industrial and Applied Mathematics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"SIAM Journal on Applied Mathematics","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:1506.02569","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1506.02569","pdf_url":"https://arxiv.org/pdf/1506.02569","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":null},{"id":"mag:599500802","is_oa":true,"landing_page_url":"https://arxiv.org/pdf/1506.02569.pdf","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"arXiv (Cornell University)","raw_type":null},{"id":"doi:10.48550/arxiv.1506.02569","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.1506.02569","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:1506.02569","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1506.02569","pdf_url":"https://arxiv.org/pdf/1506.02569","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":null},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1065316766","display_name":null,"funder_award_id":"Award","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4126563218","display_name":null,"funder_award_id":"DE-SC0012733","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W599500802.pdf","grobid_xml":"https://content.openalex.org/works/W599500802.grobid-xml"},"referenced_works_count":40,"referenced_works":["https://openalex.org/W260216039","https://openalex.org/W1973816063","https://openalex.org/W1975292184","https://openalex.org/W1975736346","https://openalex.org/W1977563461","https://openalex.org/W1980672660","https://openalex.org/W1990593157","https://openalex.org/W1997397055","https://openalex.org/W1999522888","https://openalex.org/W2000377910","https://openalex.org/W2004751437","https://openalex.org/W2006335602","https://openalex.org/W2007360367","https://openalex.org/W2032916024","https://openalex.org/W2033585740","https://openalex.org/W2037052253","https://openalex.org/W2039631289","https://openalex.org/W2046673114","https://openalex.org/W2049331633","https://openalex.org/W2053087016","https://openalex.org/W2060174126","https://openalex.org/W2060209743","https://openalex.org/W2081516048","https://openalex.org/W2082039047","https://openalex.org/W2082430629","https://openalex.org/W2089025989","https://openalex.org/W2093777785","https://openalex.org/W2104034321","https://openalex.org/W2107952203","https://openalex.org/W2126304434","https://openalex.org/W2132304640","https://openalex.org/W2133603336","https://openalex.org/W2136540056","https://openalex.org/W2236391399","https://openalex.org/W2321650857","https://openalex.org/W2951714068","https://openalex.org/W2963324644","https://openalex.org/W2963703812","https://openalex.org/W4234712634","https://openalex.org/W4293052541"],"related_works":["https://openalex.org/W2600891644","https://openalex.org/W1666437463","https://openalex.org/W2212271535","https://openalex.org/W2068511532","https://openalex.org/W2030079594","https://openalex.org/W1965783834","https://openalex.org/W1648815760","https://openalex.org/W3104006204","https://openalex.org/W1551000618","https://openalex.org/W2062277796","https://openalex.org/W3141560361","https://openalex.org/W826831528","https://openalex.org/W2155131711","https://openalex.org/W2522445766","https://openalex.org/W1501501128","https://openalex.org/W2049331633","https://openalex.org/W2963133235","https://openalex.org/W1685445019","https://openalex.org/W2040544435","https://openalex.org/W3102923280"],"abstract_inverted_index":{"Diffusive":[0],"molecular":[1,22],"dynamics":[2,23],"is":[3,103],"a":[4,53,64,69,74,79],"novel":[5],"model":[6],"for":[7,82],"materials":[8],"incorporating":[9],"atomistic":[10],"resolution":[11],"and":[12,49,58,105,116,124],"reaching":[13],"diffusive":[14,21,54,70],"time":[15,71],"scales.":[16],"The":[17],"main":[18],"ideas":[19],"of":[20,34,119],"are":[24],"to":[25,39,50,121],"first":[26],"minimize":[27],"an":[28],"approximate":[29],"variational":[30],"Gaussian":[31],"free":[32],"energy":[33],"the":[35,40,93,101],"system":[36],"with":[37],"respect":[38],"mean":[41],"atomic":[42],"coordinates":[43],"(averaging":[44],"over":[45],"many":[46],"vibrational":[47],"periods),":[48],"then":[51,108],"perform":[52],"step":[55],"where":[56],"atoms":[57],"vacancies":[59],"(or":[60],"two":[61],"species":[62],"in":[63,99],"binary":[65],"alloy)":[66],"flow":[67],"on":[68,87,113],"scale":[72],"via":[73],"master":[75],"equation.":[76],"We":[77,107],"present":[78],"mathematical":[80],"framework":[81],"studying":[83],"this":[84],"algorithm":[85,102],"based":[86],"relative":[88,114],"entropy,":[89],"also":[90],"known":[91],"as":[92],"Kullback--Leibler":[94],"divergence.":[95],"This":[96],"adds":[97],"flexibility":[98],"how":[100],"implemented":[104],"interpreted.":[106],"compare":[109],"our":[110],"formulation,":[111],"relying":[112],"entropy":[115],"absolute":[117],"continuity":[118],"measures,":[120],"existing":[122],"formulations":[123],"find":[125],"agreement.":[126]},"counts_by_year":[],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}