{"id":"https://openalex.org/W1967054002","doi":"https://doi.org/10.1016/0097-8485(91)80016-f","title":"Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations","display_name":"Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations","publication_year":1991,"publication_date":"1991-01-01","ids":{"openalex":"https://openalex.org/W1967054002","doi":"https://doi.org/10.1016/0097-8485(91)80016-f","mag":"1967054002"},"language":"en","primary_location":{"id":"doi:10.1016/0097-8485(91)80016-f","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0097-8485(91)80016-f","pdf_url":null,"source":{"id":"https://openalex.org/S4210194753","display_name":"Computers & Chemistry","issn_l":"0097-8485","issn":["0097-8485","1879-0763"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320146","host_organization_name":"Pergamon Press","host_organization_lineage":["https://openalex.org/P4310320146"],"host_organization_lineage_names":["Pergamon Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computers & Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5048861055","display_name":"Laurence Leherte","orcid":"https://orcid.org/0000-0001-8468-5462"},"institutions":[{"id":"https://openalex.org/I149768937","display_name":"University of Namur","ror":"https://ror.org/03d1maw17","country_code":"BE","type":"education","lineage":["https://openalex.org/I149768937"]}],"countries":["BE"],"is_corresponding":true,"raw_author_name":"Laurence Leherte","raw_affiliation_strings":["Institute for Studies in Interface Sciences (ISIS), Chemistry Department, Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium","Institute for Studies in Interface Sciences (ISIS), Chemistry Department Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur Belgium"],"affiliations":[{"raw_affiliation_string":"Institute for Studies in Interface Sciences (ISIS), Chemistry Department, Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium","institution_ids":["https://openalex.org/I149768937"]},{"raw_affiliation_string":"Institute for Studies in Interface Sciences (ISIS), Chemistry Department Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur Belgium","institution_ids":["https://openalex.org/I149768937"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110415135","display_name":"Jean\u2010Marie Andr\u00e9","orcid":null},"institutions":[{"id":"https://openalex.org/I149768937","display_name":"University of Namur","ror":"https://ror.org/03d1maw17","country_code":"BE","type":"education","lineage":["https://openalex.org/I149768937"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Jean-Marie Andre","raw_affiliation_strings":["Institute for Studies in Interface Sciences (ISIS), Chemistry Department, Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium","Institute for Studies in Interface Sciences (ISIS), Chemistry Department Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur Belgium"],"affiliations":[{"raw_affiliation_string":"Institute for Studies in Interface Sciences (ISIS), Chemistry Department, Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium","institution_ids":["https://openalex.org/I149768937"]},{"raw_affiliation_string":"Institute for Studies in Interface Sciences (ISIS), Chemistry Department Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur Belgium","institution_ids":["https://openalex.org/I149768937"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084243905","display_name":"\u00c9ric G. Derouane","orcid":null},"institutions":[{"id":"https://openalex.org/I149768937","display_name":"University of Namur","ror":"https://ror.org/03d1maw17","country_code":"BE","type":"education","lineage":["https://openalex.org/I149768937"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Eric G. Derouane","raw_affiliation_strings":["Institute for Studies in Interface Sciences (ISIS), Chemistry Department, Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium","Institute for Studies in Interface Sciences (ISIS), Chemistry Department Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur Belgium"],"affiliations":[{"raw_affiliation_string":"Institute for Studies in Interface Sciences (ISIS), Chemistry Department, Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium","institution_ids":["https://openalex.org/I149768937"]},{"raw_affiliation_string":"Institute for Studies in Interface Sciences (ISIS), Chemistry Department Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur Belgium","institution_ids":["https://openalex.org/I149768937"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020210539","display_name":"Daniel P. Vercauteren","orcid":"https://orcid.org/0000-0002-6164-8551"},"institutions":[{"id":"https://openalex.org/I149768937","display_name":"University of Namur","ror":"https://ror.org/03d1maw17","country_code":"BE","type":"education","lineage":["https://openalex.org/I149768937"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Daniel P. Vercauteren","raw_affiliation_strings":["Institute for Studies in Interface Sciences (ISIS), Chemistry Department, Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium","Institute for Studies in Interface Sciences (ISIS), Chemistry Department Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur Belgium"],"affiliations":[{"raw_affiliation_string":"Institute for Studies in Interface Sciences (ISIS), Chemistry Department, Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium","institution_ids":["https://openalex.org/I149768937"]},{"raw_affiliation_string":"Institute for Studies in Interface Sciences (ISIS), Chemistry Department Facult\u00e9s Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur Belgium","institution_ids":["https://openalex.org/I149768937"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5048861055"],"corresponding_institution_ids":["https://openalex.org/I149768937"],"apc_list":null,"apc_paid":null,"fwci":0.4572,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.547445,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"15","issue":"3","first_page":"273","last_page":"285"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9991999864578247,"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"}},"topics":[{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9991999864578247,"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/T12603","display_name":"NMR spectroscopy and applications","score":0.9959999918937683,"subfield":{"id":"https://openalex.org/subfields/3106","display_name":"Nuclear and High Energy 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/T10353","display_name":"Zeolite Catalysis and Synthesis","score":0.9943000078201294,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/ferrierite","display_name":"Ferrierite","score":0.9914495348930359},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.8341372609138489},{"id":"https://openalex.org/keywords/zeolite","display_name":"Zeolite","score":0.7723893523216248},{"id":"https://openalex.org/keywords/water-model","display_name":"Water model","score":0.5713625550270081},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.5280616879463196},{"id":"https://openalex.org/keywords/adsorption","display_name":"Adsorption","score":0.4911050796508789},{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.45065686106681824},{"id":"https://openalex.org/keywords/range","display_name":"Range (aeronautics)","score":0.43455150723457336},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.41597995162010193},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.4064275324344635},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.38608670234680176},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.363960325717926},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3359282314777374},{"id":"https://openalex.org/keywords/molecular-sieve","display_name":"Molecular sieve","score":0.17656219005584717},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.08210533857345581},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08028203248977661},{"id":"https://openalex.org/keywords/composite-material","display_name":"Composite material","score":0.06540197134017944}],"concepts":[{"id":"https://openalex.org/C2778256978","wikidata":"https://www.wikidata.org/wiki/Q2060450","display_name":"Ferrierite","level":4,"score":0.9914495348930359},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.8341372609138489},{"id":"https://openalex.org/C2778077586","wikidata":"https://www.wikidata.org/wiki/Q181332","display_name":"Zeolite","level":3,"score":0.7723893523216248},{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.5713625550270081},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5280616879463196},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.4911050796508789},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.45065686106681824},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.43455150723457336},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.41597995162010193},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4064275324344635},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.38608670234680176},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.363960325717926},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3359282314777374},{"id":"https://openalex.org/C105281773","wikidata":"https://www.wikidata.org/wiki/Q910229","display_name":"Molecular sieve","level":3,"score":0.17656219005584717},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.08210533857345581},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08028203248977661},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.06540197134017944},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1016/0097-8485(91)80016-f","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0097-8485(91)80016-f","pdf_url":null,"source":{"id":"https://openalex.org/S4210194753","display_name":"Computers & Chemistry","issn_l":"0097-8485","issn":["0097-8485","1879-0763"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320146","host_organization_name":"Pergamon Press","host_organization_lineage":["https://openalex.org/P4310320146"],"host_organization_lineage_names":["Pergamon Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computers & Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:pure.unamur.be:openaire_cris_publications/6e87346a-a6ed-45cc-8ae9-b37783537900","is_oa":false,"landing_page_url":"https://researchportal.unamur.be/en/publications/6e87346a-a6ed-45cc-8ae9-b37783537900","pdf_url":null,"source":{"id":"https://openalex.org/S4406922457","display_name":"Repository of the University of Namur","issn_l":null,"issn":null,"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Leherte, L, Andre, J-M, Derouane, E G & Vercauteren, D P 1991, 'Study of the water behavior into a ferrierite zeolite by molecular dynamics simulations', Computers and Chemistry, vol. 15, no. 3, pp. 273-285.","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:dial.uclouvain.be:boreal:103456","is_oa":false,"landing_page_url":"http://hdl.handle.net/2078.2/103456","pdf_url":null,"source":{"id":"https://openalex.org/S4306401902","display_name":"Digital Access to Libraries (Universit\u00e9 catholique de Louvain (UCL), l'Universit\u00e9 de Namur (UNamur) and the Universit\u00e9 Saint-Louis (USL-B))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I95674353","host_organization_name":"UCLouvain","host_organization_lineage":["https://openalex.org/I95674353"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Communication \u00c3\u00a0 un colloque (Conference Paper)"},{"id":"pmh:oai:dial.uclouvain.be:boreal:19857","is_oa":false,"landing_page_url":"http://hdl.handle.net/2078.2/19857","pdf_url":null,"source":{"id":"https://openalex.org/S4306401902","display_name":"Digital Access to Libraries (Universit\u00e9 catholique de Louvain (UCL), l'Universit\u00e9 de Namur (UNamur) and the Universit\u00e9 Saint-Louis (USL-B))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I95674353","host_organization_name":"UCLouvain","host_organization_lineage":["https://openalex.org/I95674353"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article de p\u00c3\u00a9riodique (Journal article)"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8299999833106995,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":67,"referenced_works":["https://openalex.org/W1968783575","https://openalex.org/W1970690534","https://openalex.org/W1970720074","https://openalex.org/W1973209787","https://openalex.org/W1973984752","https://openalex.org/W1978714626","https://openalex.org/W1981299825","https://openalex.org/W1984424154","https://openalex.org/W1985051499","https://openalex.org/W1987961987","https://openalex.org/W1988915912","https://openalex.org/W1993124139","https://openalex.org/W1996319858","https://openalex.org/W1998015173","https://openalex.org/W1998655222","https://openalex.org/W2000796302","https://openalex.org/W2008230286","https://openalex.org/W2009073706","https://openalex.org/W2010746356","https://openalex.org/W2010764244","https://openalex.org/W2011822804","https://openalex.org/W2012467996","https://openalex.org/W2015435784","https://openalex.org/W2022012491","https://openalex.org/W2023102322","https://openalex.org/W2024421692","https://openalex.org/W2024605834","https://openalex.org/W2028550104","https://openalex.org/W2030442861","https://openalex.org/W2033488326","https://openalex.org/W2035011219","https://openalex.org/W2035219599","https://openalex.org/W2038224893","https://openalex.org/W2039090443","https://openalex.org/W2039435487","https://openalex.org/W2040754223","https://openalex.org/W2042788816","https://openalex.org/W2044325598","https://openalex.org/W2051918277","https://openalex.org/W2056877648","https://openalex.org/W2058241222","https://openalex.org/W2059357705","https://openalex.org/W2060643695","https://openalex.org/W2063692090","https://openalex.org/W2068851720","https://openalex.org/W2069202716","https://openalex.org/W2073764532","https://openalex.org/W2078029206","https://openalex.org/W2078823941","https://openalex.org/W2080114183","https://openalex.org/W2085697167","https://openalex.org/W2085984679","https://openalex.org/W2088053851","https://openalex.org/W2090404251","https://openalex.org/W2092754458","https://openalex.org/W2114877990","https://openalex.org/W2118331629","https://openalex.org/W2131073172","https://openalex.org/W2148620663","https://openalex.org/W2149325766","https://openalex.org/W2166059728","https://openalex.org/W2323178299","https://openalex.org/W2581102901","https://openalex.org/W2950983831","https://openalex.org/W3046579776","https://openalex.org/W3205476698","https://openalex.org/W4244779767"],"related_works":["https://openalex.org/W2054573540","https://openalex.org/W2531839714","https://openalex.org/W1569355146","https://openalex.org/W1966675092","https://openalex.org/W2211699106","https://openalex.org/W2298224373","https://openalex.org/W2116698685","https://openalex.org/W2018007656","https://openalex.org/W2063463219","https://openalex.org/W4221044347"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}