{"id":"https://openalex.org/W4407392298","doi":"https://doi.org/10.1016/j.cpc.2025.109541","title":"ms2: A molecular simulation tool for thermodynamic properties, release 5.0","display_name":"ms2: A molecular simulation tool for thermodynamic properties, release 5.0","publication_year":2025,"publication_date":"2025-02-12","ids":{"openalex":"https://openalex.org/W4407392298","doi":"https://doi.org/10.1016/j.cpc.2025.109541"},"language":"en","primary_location":{"id":"doi:10.1016/j.cpc.2025.109541","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2025.109541","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1016/j.cpc.2025.109541","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5071363821","display_name":"Isabel Nitzke","orcid":"https://orcid.org/0000-0002-8388-9778"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Isabel Nitzke","raw_affiliation_strings":["Thermodynamics, Technical University Berlin, 10587 Berlin, Germany"],"raw_orcid":"https://orcid.org/0000-0002-8388-9778","affiliations":[{"raw_affiliation_string":"Thermodynamics, Technical University Berlin, 10587 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050997845","display_name":"Gabriela Guevara\u2010Carrion","orcid":"https://orcid.org/0000-0003-0944-5180"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gabriela Guevara-Carrion","raw_affiliation_strings":["Thermodynamics, Technical University Berlin, 10587 Berlin, Germany"],"raw_orcid":"https://orcid.org/0000-0003-0944-5180","affiliations":[{"raw_affiliation_string":"Thermodynamics, Technical University Berlin, 10587 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076180421","display_name":"Denis \u0160ari\u0107","orcid":"https://orcid.org/0000-0001-8361-1437"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Denis Saric","raw_affiliation_strings":["Thermodynamics, Technical University Berlin, 10587 Berlin, Germany"],"raw_orcid":"https://orcid.org/0000-0001-8361-1437","affiliations":[{"raw_affiliation_string":"Thermodynamics, Technical University Berlin, 10587 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021864753","display_name":"Simon Homes","orcid":"https://orcid.org/0009-0008-3838-0930"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Simon Homes","raw_affiliation_strings":["Thermodynamics, Technical University Berlin, 10587 Berlin, Germany"],"raw_orcid":"https://orcid.org/0009-0008-3838-0930","affiliations":[{"raw_affiliation_string":"Thermodynamics, Technical University Berlin, 10587 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039993321","display_name":"Simon Stephan","orcid":"https://orcid.org/0000-0002-4578-3569"},"institutions":[{"id":"https://openalex.org/I153267046","display_name":"University of Kaiserslautern","ror":"https://ror.org/04zrf7b53","country_code":"DE","type":"education","lineage":["https://openalex.org/I153267046"]},{"id":"https://openalex.org/I4387152675","display_name":"Rheinland-Pf\u00e4lzische Technische Universit\u00e4t Kaiserslautern-Landau","ror":"https://ror.org/01qrts582","country_code":"DE","type":"education","lineage":["https://openalex.org/I4387152675"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Simon Stephan","raw_affiliation_strings":["Laboratory of Engineering Thermodynamics, RPTU Kaiserslautern, 67663 Kaiserslautern, Germany"],"raw_orcid":"https://orcid.org/0000-0002-4578-3569","affiliations":[{"raw_affiliation_string":"Laboratory of Engineering Thermodynamics, RPTU Kaiserslautern, 67663 Kaiserslautern, Germany","institution_ids":["https://openalex.org/I153267046","https://openalex.org/I4387152675"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071090686","display_name":"Robin Fingerhut","orcid":"https://orcid.org/0000-0003-1470-8504"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Robin Fingerhut","raw_affiliation_strings":["Thermodynamics, Technical University Berlin, 10587 Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Thermodynamics, Technical University Berlin, 10587 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005753318","display_name":"Martin Bernreuther","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Martin Bernreuther","raw_affiliation_strings":["High Performance Computing Center Stuttgart (HLRS), 70550 Stuttgart, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"High Performance Computing Center Stuttgart (HLRS), 70550 Stuttgart, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039117244","display_name":"Hans Hasse","orcid":"https://orcid.org/0000-0003-4612-5995"},"institutions":[{"id":"https://openalex.org/I153267046","display_name":"University of Kaiserslautern","ror":"https://ror.org/04zrf7b53","country_code":"DE","type":"education","lineage":["https://openalex.org/I153267046"]},{"id":"https://openalex.org/I4387152675","display_name":"Rheinland-Pf\u00e4lzische Technische Universit\u00e4t Kaiserslautern-Landau","ror":"https://ror.org/01qrts582","country_code":"DE","type":"education","lineage":["https://openalex.org/I4387152675"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Hans Hasse","raw_affiliation_strings":["Laboratory of Engineering Thermodynamics, RPTU Kaiserslautern, 67663 Kaiserslautern, Germany"],"raw_orcid":"https://orcid.org/0000-0003-4612-5995","affiliations":[{"raw_affiliation_string":"Laboratory of Engineering Thermodynamics, RPTU Kaiserslautern, 67663 Kaiserslautern, Germany","institution_ids":["https://openalex.org/I153267046","https://openalex.org/I4387152675"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5082093150","display_name":"Jadran Vrabec","orcid":"https://orcid.org/0000-0002-7947-4051"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Jadran Vrabec","raw_affiliation_strings":["Thermodynamics, Technical University Berlin, 10587 Berlin, Germany"],"raw_orcid":"https://orcid.org/0000-0002-7947-4051","affiliations":[{"raw_affiliation_string":"Thermodynamics, Technical University Berlin, 10587 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5082093150"],"corresponding_institution_ids":["https://openalex.org/I4577782"],"apc_list":{"value":3670,"currency":"USD","value_usd":3670},"apc_paid":{"value":3670,"currency":"USD","value_usd":3670},"fwci":2.5337,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.8814918,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"310","issue":null,"first_page":"109541","last_page":"109541"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9995999932289124,"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"}},"topics":[{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9995999932289124,"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"}},{"id":"https://openalex.org/T11965","display_name":"Quantum, superfluid, helium dynamics","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"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/T11520","display_name":"Advanced Thermodynamics and Statistical Mechanics","score":0.9972000122070312,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.48893871903419495},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4867422580718994},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4006057679653168},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.36773449182510376},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.3632221817970276},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.31582045555114746},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2965426445007324},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.20613595843315125}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.48893871903419495},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4867422580718994},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4006057679653168},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.36773449182510376},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3632221817970276},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.31582045555114746},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2965426445007324},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.20613595843315125}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.cpc.2025.109541","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2025.109541","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1016/j.cpc.2025.109541","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2025.109541","pdf_url":null,"source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computer Physics Communications","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4016943592","display_name":null,"funder_award_id":"16ME0652K","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"},{"id":"https://openalex.org/G4709638342","display_name":null,"funder_award_id":"16ME0610","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":74,"referenced_works":["https://openalex.org/W782978949","https://openalex.org/W1031578623","https://openalex.org/W1560061358","https://openalex.org/W1965464226","https://openalex.org/W1971705019","https://openalex.org/W1973116808","https://openalex.org/W1981217922","https://openalex.org/W1988748992","https://openalex.org/W1990536516","https://openalex.org/W1994137358","https://openalex.org/W1994943806","https://openalex.org/W2000456051","https://openalex.org/W2018721471","https://openalex.org/W2019465613","https://openalex.org/W2025143715","https://openalex.org/W2025392431","https://openalex.org/W2027600421","https://openalex.org/W2042207900","https://openalex.org/W2042714585","https://openalex.org/W2047278139","https://openalex.org/W2050140949","https://openalex.org/W2056580897","https://openalex.org/W2059930128","https://openalex.org/W2067882177","https://openalex.org/W2074873841","https://openalex.org/W2079269782","https://openalex.org/W2086061392","https://openalex.org/W2087917487","https://openalex.org/W2090907389","https://openalex.org/W2094848898","https://openalex.org/W2098748895","https://openalex.org/W2297318012","https://openalex.org/W2306158095","https://openalex.org/W2319259686","https://openalex.org/W2414639492","https://openalex.org/W2485330297","https://openalex.org/W2548605735","https://openalex.org/W2748212797","https://openalex.org/W2799741141","https://openalex.org/W2899013536","https://openalex.org/W2949706353","https://openalex.org/W2962742941","https://openalex.org/W3017082821","https://openalex.org/W3023686201","https://openalex.org/W3094282093","https://openalex.org/W3100196685","https://openalex.org/W3103785545","https://openalex.org/W3129542060","https://openalex.org/W3178031510","https://openalex.org/W3179487506","https://openalex.org/W3201073812","https://openalex.org/W4205620330","https://openalex.org/W4206302766","https://openalex.org/W4221120078","https://openalex.org/W4234858429","https://openalex.org/W4241185913","https://openalex.org/W4242256426","https://openalex.org/W4281291634","https://openalex.org/W4283262266","https://openalex.org/W4309166330","https://openalex.org/W4321435957","https://openalex.org/W4380078580","https://openalex.org/W4380322427","https://openalex.org/W4381987867","https://openalex.org/W4383720527","https://openalex.org/W4392246014","https://openalex.org/W4395450692","https://openalex.org/W4396637548","https://openalex.org/W4401707095","https://openalex.org/W4405474919","https://openalex.org/W6729351790","https://openalex.org/W6784633984","https://openalex.org/W6854003833","https://openalex.org/W7057593768"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487"],"abstract_inverted_index":{"A":[0],"new":[1],"version":[2],"release":[3],"(5.0)":[4],"of":[5,33,66,87,95,115,153],"the":[6,38,56,93,116,151],"molecular":[7],"simulation":[8,48],"tool":[9,149],"m":[10,34],"s":[11,35],"2":[12,36],"(Deublein":[13],"et":[14,18,22,26],"al.":[15,19,23,27],"2011;":[16],"Glass":[17],"2014;":[20],"Rutkai":[21],"2017;":[24],"Fingerhut":[25],"2021)":[28],"is":[29,139,157],"presented.":[30],"Version":[31],"5.0":[32],"features":[37],"eight":[39],"statistical":[40],"ensembles":[41,61],"that":[42],"are":[43,144],"accessible":[44],"via":[45],"Monte":[46],"Carlo":[47],"for":[49,59,126,135,150],"pure":[50],"fluids":[51],"and":[52,74,131,146],"mixtures.":[53],"It":[54],"introduces":[55],"Lustig":[57],"formalism":[58],"all":[60],"which":[62],"allows":[63],"on-the-fly":[64],"sampling":[65],"any":[67],"time-independent":[68],"thermodynamic":[69],"property,":[70],"such":[71],"as":[72],"isochoric":[73],"isobaric":[75],"heat":[76],"capacities,":[77],"thermal":[78,83],"expansion":[79],"coefficient,":[80,85],"isothermal":[81],"compressibility,":[82],"pressure":[84],"speed":[86],"sound":[88],"or":[89],"Joule-Thomson":[90],"coefficient.":[91],"Through":[92],"introduction":[94],"an":[96,106,113,147],"extended":[97,145],"Axilrod-Teller-Muto":[98],"potential,":[99,118],"three-body":[100],"interactions":[101],"become":[102],"available,":[103],"also":[104],"incorporating":[105],"improved":[107],"parallelization":[108],"scheme.":[109],"In":[110],"combination":[111],"with":[112],"extension":[114],"Tang-Toennies":[117],"this":[119],"provides":[120],"a":[121,129],"highly":[122],"accurate":[123],"intermolecular":[124],"potential":[125,134],"krypton.":[127],"Moreover,":[128],"truncated":[130],"shifted":[132],"Mie":[133],"arbitrary":[136],"cutoff":[137],"radii":[138],"implemented,":[140],"transport":[141],"property":[142],"calculations":[143],"auxiliary":[148],"determination":[152],"Brown's":[154],"characteristic":[155],"curves":[156],"introduced.":[158]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1}],"updated_date":"2026-02-03T00:53:05.648605","created_date":"2025-10-10T00:00:00"}