{"id":"https://openalex.org/W2911474718","doi":"https://doi.org/10.1021/acs.jcim.8b00939","title":"OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-<i>n</i>Algorithm in LAMMPS","display_name":"OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-<i>n</i>Algorithm in LAMMPS","publication_year":2019,"publication_date":"2019-02-11","ids":{"openalex":"https://openalex.org/W2911474718","doi":"https://doi.org/10.1021/acs.jcim.8b00939","mag":"2911474718","pmid":"https://pubmed.ncbi.nlm.nih.gov/30742429"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00939","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00939","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.8b00939","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5073131136","display_name":"Seyed Hossein Jamali","orcid":"https://orcid.org/0000-0002-4198-0901"},"institutions":[{"id":"https://openalex.org/I98358874","display_name":"Delft University of Technology","ror":"https://ror.org/02e2c7k09","country_code":"NL","type":"education","lineage":["https://openalex.org/I98358874"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Seyed Hossein Jamali","raw_affiliation_strings":["Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands"],"raw_orcid":"https://orcid.org/0000-0002-4198-0901","affiliations":[{"raw_affiliation_string":"Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands","institution_ids":["https://openalex.org/I98358874"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064586365","display_name":"L. Wolff","orcid":"https://orcid.org/0000-0001-7171-7947"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ludger Wolff","raw_affiliation_strings":["Institute of Technical Thermodynamics, RWTH Aachen University, 52056 Aachen, Germany"],"raw_orcid":"https://orcid.org/0000-0001-7171-7947","affiliations":[{"raw_affiliation_string":"Institute of Technical Thermodynamics, RWTH Aachen University, 52056 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044101410","display_name":"Tim M. Becker","orcid":"https://orcid.org/0000-0002-6601-4320"},"institutions":[{"id":"https://openalex.org/I98358874","display_name":"Delft University of Technology","ror":"https://ror.org/02e2c7k09","country_code":"NL","type":"education","lineage":["https://openalex.org/I98358874"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Tim M. Becker","raw_affiliation_strings":["Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands"],"raw_orcid":"https://orcid.org/0000-0002-6601-4320","affiliations":[{"raw_affiliation_string":"Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands","institution_ids":["https://openalex.org/I98358874"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079705685","display_name":"Mari\u00ebtte de Groen","orcid":null},"institutions":[{"id":"https://openalex.org/I98358874","display_name":"Delft University of Technology","ror":"https://ror.org/02e2c7k09","country_code":"NL","type":"education","lineage":["https://openalex.org/I98358874"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Mari\u00ebtte de Groen","raw_affiliation_strings":["Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands","institution_ids":["https://openalex.org/I98358874"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091298778","display_name":"Mahinder Ramdin","orcid":"https://orcid.org/0000-0002-8476-7035"},"institutions":[{"id":"https://openalex.org/I98358874","display_name":"Delft University of Technology","ror":"https://ror.org/02e2c7k09","country_code":"NL","type":"education","lineage":["https://openalex.org/I98358874"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Mahinder Ramdin","raw_affiliation_strings":["Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands"],"raw_orcid":"https://orcid.org/0000-0002-8476-7035","affiliations":[{"raw_affiliation_string":"Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands","institution_ids":["https://openalex.org/I98358874"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048095249","display_name":"Remco Hartkamp","orcid":"https://orcid.org/0000-0001-8746-8244"},"institutions":[{"id":"https://openalex.org/I98358874","display_name":"Delft University of Technology","ror":"https://ror.org/02e2c7k09","country_code":"NL","type":"education","lineage":["https://openalex.org/I98358874"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Remco Hartkamp","raw_affiliation_strings":["Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands"],"raw_orcid":"https://orcid.org/0000-0001-8746-8244","affiliations":[{"raw_affiliation_string":"Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands","institution_ids":["https://openalex.org/I98358874"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054788795","display_name":"Andr\u00e9 Bardow","orcid":"https://orcid.org/0000-0002-3831-0691"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andr\u00e9 Bardow","raw_affiliation_strings":["Institute of Technical Thermodynamics, RWTH Aachen University, 52056 Aachen, Germany"],"raw_orcid":"https://orcid.org/0000-0002-3831-0691","affiliations":[{"raw_affiliation_string":"Institute of Technical Thermodynamics, RWTH Aachen University, 52056 Aachen, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039294022","display_name":"Thijs J. H. Vlugt","orcid":"https://orcid.org/0000-0003-3059-8712"},"institutions":[{"id":"https://openalex.org/I98358874","display_name":"Delft University of Technology","ror":"https://ror.org/02e2c7k09","country_code":"NL","type":"education","lineage":["https://openalex.org/I98358874"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Thijs J. H. Vlugt","raw_affiliation_strings":["Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands"],"raw_orcid":"https://orcid.org/0000-0003-3059-8712","affiliations":[{"raw_affiliation_string":"Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands","institution_ids":["https://openalex.org/I98358874"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004821943","display_name":"Othonas A. Moultos","orcid":"https://orcid.org/0000-0001-7477-9684"},"institutions":[{"id":"https://openalex.org/I98358874","display_name":"Delft University of Technology","ror":"https://ror.org/02e2c7k09","country_code":"NL","type":"education","lineage":["https://openalex.org/I98358874"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Othonas A. Moultos","raw_affiliation_strings":["Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands"],"raw_orcid":"https://orcid.org/0000-0001-7477-9684","affiliations":[{"raw_affiliation_string":"Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands","institution_ids":["https://openalex.org/I98358874"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5004821943"],"corresponding_institution_ids":["https://openalex.org/I98358874"],"apc_list":null,"apc_paid":null,"fwci":3.7879,"has_fulltext":false,"cited_by_count":116,"citation_normalized_percentile":{"value":0.93691047,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"59","issue":"4","first_page":"1290","last_page":"1294"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9991999864578247,"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":0.9991999864578247,"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/T10474","display_name":"Material Dynamics and Properties","score":0.9980999827384949,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9966999888420105,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/plug-in","display_name":"Plug-in","score":0.6930129528045654},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6065173149108887},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4802130162715912},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4694095849990845},{"id":"https://openalex.org/keywords/on-the-fly","display_name":"On the fly","score":0.46001338958740234},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.4431353509426117},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.42431601881980896},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.35569995641708374},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.349209725856781},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3274427056312561},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2890525460243225},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.15595948696136475}],"concepts":[{"id":"https://openalex.org/C4924752","wikidata":"https://www.wikidata.org/wiki/Q184148","display_name":"Plug-in","level":2,"score":0.6930129528045654},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6065173149108887},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4802130162715912},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4694095849990845},{"id":"https://openalex.org/C2781020372","wikidata":"https://www.wikidata.org/wiki/Q533093","display_name":"On the fly","level":2,"score":0.46001338958740234},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.4431353509426117},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.42431601881980896},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.35569995641708374},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.349209725856781},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3274427056312561},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2890525460243225},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.15595948696136475},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004058","descriptor_name":"Diffusion","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004058","descriptor_name":"Diffusion","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004058","descriptor_name":"Diffusion","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014783","descriptor_name":"Viscosity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014783","descriptor_name":"Viscosity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014783","descriptor_name":"Viscosity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057446","descriptor_name":"Hydrodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057446","descriptor_name":"Hydrodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057446","descriptor_name":"Hydrodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":6,"locations":[{"id":"doi:10.1021/acs.jcim.8b00939","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00939","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:30742429","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30742429","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:publications.rwth-aachen.de:785699","is_oa":true,"landing_page_url":"https://publications.rwth-aachen.de/search?p=id:%22RWTH-2020-03428%22","pdf_url":null,"source":{"id":"https://openalex.org/S4306401033","display_name":"RWTH Publications (RWTH Aachen)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I887968799","host_organization_name":"RWTH Aachen University","host_organization_lineage":["https://openalex.org/I887968799"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of chemical information and modeling 59(4), 1290-1294 (2019). doi:10.1021/acs.jcim.8b00939","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:tudelft.nl:uuid:b7c02a9e-1c22-461d-9d4a-4485e0ae2e5f","is_oa":false,"landing_page_url":"http://resolver.tudelft.nl/uuid:b7c02a9e-1c22-461d-9d4a-4485e0ae2e5f","pdf_url":null,"source":{"id":"https://openalex.org/S4306400906","display_name":"Research Repository (Delft University of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I98358874","host_organization_name":"Delft University of Technology","host_organization_lineage":["https://openalex.org/I98358874"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"journal article"},{"id":"pmh:oai:www.research-collection.ethz.ch:20.500.11850/427041","is_oa":true,"landing_page_url":"http://hdl.handle.net/20.500.11850/427041","pdf_url":null,"source":{"id":"https://openalex.org/S4306402302","display_name":"Repository for Publications and Research Data (ETH Zurich)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I35440088","host_organization_name":"ETH Zurich","host_organization_lineage":["https://openalex.org/I35440088"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 59 (4)","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"doi:10.3929/ethz-b-000427041","is_oa":true,"landing_page_url":"https://doi.org/10.3929/ethz-b-000427041","pdf_url":null,"source":{"id":"https://openalex.org/S7407051236","display_name":"ETH Z\u00fcrich Research Collection","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"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-journal"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.8b00939","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00939","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.6299999952316284,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[{"id":"https://openalex.org/G1773000764","display_name":"Understanding structural heterogeneities in Deep Eutectic Solvents and Ionic Liquids","funder_award_id":"724.015.001","funder_id":"https://openalex.org/F4320321800","funder_display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek"}],"funders":[{"id":"https://openalex.org/F4320321800","display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","ror":"https://ror.org/04jsz6e67"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":57,"referenced_works":["https://openalex.org/W645516159","https://openalex.org/W1501648459","https://openalex.org/W1560061358","https://openalex.org/W1967353904","https://openalex.org/W1967820748","https://openalex.org/W1975353473","https://openalex.org/W1978490736","https://openalex.org/W1981021420","https://openalex.org/W1997285493","https://openalex.org/W2013700373","https://openalex.org/W2019465613","https://openalex.org/W2022955688","https://openalex.org/W2029849623","https://openalex.org/W2041902442","https://openalex.org/W2042446278","https://openalex.org/W2042733317","https://openalex.org/W2047121664","https://openalex.org/W2057089150","https://openalex.org/W2060477203","https://openalex.org/W2065383602","https://openalex.org/W2071013233","https://openalex.org/W2079275967","https://openalex.org/W2079810943","https://openalex.org/W2083343428","https://openalex.org/W2086294714","https://openalex.org/W2112258919","https://openalex.org/W2134994273","https://openalex.org/W2140514318","https://openalex.org/W2150981663","https://openalex.org/W2266028782","https://openalex.org/W2288651858","https://openalex.org/W2320833265","https://openalex.org/W2321094000","https://openalex.org/W2332088872","https://openalex.org/W2412615290","https://openalex.org/W2433827117","https://openalex.org/W2461808231","https://openalex.org/W2477127629","https://openalex.org/W2496532900","https://openalex.org/W2514031353","https://openalex.org/W2515330152","https://openalex.org/W2557870972","https://openalex.org/W2596096760","https://openalex.org/W2619913906","https://openalex.org/W2742623213","https://openalex.org/W2782569757","https://openalex.org/W2798436935","https://openalex.org/W2801572038","https://openalex.org/W2895318621","https://openalex.org/W2896761873","https://openalex.org/W2905669990","https://openalex.org/W2906626571","https://openalex.org/W3103785545","https://openalex.org/W4241173086","https://openalex.org/W4242256426","https://openalex.org/W4300209913","https://openalex.org/W4388401130"],"related_works":["https://openalex.org/W47352601","https://openalex.org/W2981957539","https://openalex.org/W4287378204","https://openalex.org/W2461489085","https://openalex.org/W2545422590","https://openalex.org/W4240705470","https://openalex.org/W2945311252","https://openalex.org/W631546281","https://openalex.org/W4206501676","https://openalex.org/W1429949169"],"abstract_inverted_index":{"We":[0],"present":[1],"a":[2,38],"new":[3,115,141],"plugin":[4],"for":[5,7,59,88],"LAMMPS":[6,47],"on-the-fly":[8],"computation":[9],"of":[10,32,63,84,95,113,139,146,150],"transport":[11,144],"properties":[12,145],"(OCTP)":[13],"in":[14,37,46],"equilibrium":[15],"molecular":[16],"dynamics.":[17],"OCTP":[18,41,66,121],"computes":[19],"the":[20,43,50,55,60,79,90,96,99,106,114,126,137,140,143],"self-":[21],"and":[22,26,29,35,71,132,157],"Maxwell-Stefan":[23,131],"diffusivities,":[24],"bulk":[25],"shear":[27],"viscosities,":[28],"thermal":[30],"conductivities":[31],"pure":[33],"fluids":[34],"mixtures":[36],"single":[39],"simulation.":[40],"is":[42,72,110],"first":[44],"implementation":[45],"that":[48],"uses":[49],"Einstein":[51],"relations":[52],"combined":[53],"with":[54],"order-":[56],"n":[57],"algorithm":[58],"efficient":[61],"sampling":[62],"dynamic":[64],"variables.":[65],"has":[67],"low":[68],"computational":[69],"requirements":[70],"easy":[73],"to":[74,124],"use":[75],"because":[76],"it":[77],"follows":[78],"native":[80],"input":[81],"file":[82],"format":[83],"LAMMPS.":[85],"A":[86],"tool":[87],"calculating":[89],"radial":[91],"distribution":[92],"function":[93],"(RDF)":[94],"fluid":[97],"beyond":[98],"cutoff":[100],"radius,":[101],"while":[102],"taking":[103],"into":[104],"account":[105],"system":[107],"size":[108],"effects,":[109],"also":[111],"part":[112],"plugin.":[116],"The":[117],"RDFs":[118],"computed":[119,153],"from":[120],"are":[122],"needed":[123],"obtain":[125],"thermodynamic":[127],"factor,":[128],"which":[129],"relates":[130],"Fick":[133],"diffusivities.":[134],"To":[135],"demonstrate":[136],"efficiency":[138],"plugin,":[142],"an":[147],"equimolar":[148],"mixture":[149],"water-methanol":[151],"were":[152],"at":[154],"298":[155],"K":[156],"1":[158],"bar.":[159]},"counts_by_year":[{"year":2026,"cited_by_count":8},{"year":2025,"cited_by_count":27},{"year":2024,"cited_by_count":21},{"year":2023,"cited_by_count":22},{"year":2022,"cited_by_count":12},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":9},{"year":2019,"cited_by_count":8}],"updated_date":"2026-06-05T09:01:59.212387","created_date":"2019-02-21T00:00:00"}