{"id":"https://openalex.org/W1996776129","doi":"https://doi.org/10.1103/physrevb.73.104209","title":"Shell-model molecular dynamics calculations of modified silicate glasses","display_name":"Shell-model molecular dynamics calculations of modified silicate glasses","publication_year":2006,"publication_date":"2006-03-30","ids":{"openalex":"https://openalex.org/W1996776129","doi":"https://doi.org/10.1103/physrevb.73.104209","mag":"1996776129"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.73.104209","doi":"https://doi.org/10.1103/physrevb.73.104209","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.73.104209","pdf_url":null,"source":{"id":"https://openalex.org/S6791298","display_name":"Physical Review B","issn_l":"1098-0121","issn":["1098-0121","1538-4489","1550-235X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5085902804","display_name":"Antonio Tilocca","orcid":"https://orcid.org/0000-0002-8689-7044","observed_orcids":["https://orcid.org/0000-0002-8689-7044"]},"institutions":[{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Antonio Tilocca","raw_affiliation_strings":["Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom","institution_ids":["https://openalex.org/I45129253"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020724622","display_name":"Nora Henriette de Leeuw","orcid":"https://orcid.org/0000-0002-8271-0545","observed_orcids":["https://orcid.org/0000-0002-8271-0545"]},"institutions":[{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]},{"id":"https://openalex.org/I98259816","display_name":"Birkbeck, University of London","ror":"https://ror.org/02mb95055","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I98259816"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Nora H. de Leeuw","raw_affiliation_strings":["Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom","School of Crystallography, Birkbeck College, London WC1E 7HX, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom","institution_ids":["https://openalex.org/I45129253"]},{"raw_affiliation_string":"School of Crystallography, Birkbeck College, London WC1E 7HX, United Kingdom","institution_ids":["https://openalex.org/I98259816"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5068753261","display_name":"Alastair N. Cormack","orcid":"https://orcid.org/0000-0003-1440-4404","observed_orcids":["https://orcid.org/0000-0003-1440-4404"]},"institutions":[{"id":"https://openalex.org/I4210118108","display_name":"New York State College of Ceramics","ror":"https://ror.org/02n1c7856","country_code":"US","type":"education","lineage":["https://openalex.org/I4210118108","https://openalex.org/I49502546"]},{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]},{"id":"https://openalex.org/I49502546","display_name":"Alfred University","ror":"https://ror.org/01k81gt67","country_code":"US","type":"education","lineage":["https://openalex.org/I49502546"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Alastair N. Cormack","raw_affiliation_strings":["Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom","New York State College of Ceramics, Alfred University, Alfred, New York 14802, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom","institution_ids":["https://openalex.org/I45129253"]},{"raw_affiliation_string":"New York State College of Ceramics, Alfred University, Alfred, New York 14802, USA","institution_ids":["https://openalex.org/I4210118108","https://openalex.org/I49502546"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2675,"currency":"USD","value_usd":2675},"apc_paid":null,"fwci":10.7005,"has_fulltext":false,"cited_by_count":176,"citation_normalized_percentile":{"value":0.99395067,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"73","issue":"10","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10544","display_name":"Glass properties and applications","score":0.9833999872207642,"subfield":{"id":"https://openalex.org/subfields/2503","display_name":"Ceramics and Composites"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10544","display_name":"Glass properties and applications","score":0.9833999872207642,"subfield":{"id":"https://openalex.org/subfields/2503","display_name":"Ceramics and Composites"},"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/T10474","display_name":"Material Dynamics and Properties","score":0.010999999940395355,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0024999999441206455,"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/silicate-glass","display_name":"silicate glass","score":0.8019999861717224},{"id":"https://openalex.org/keywords/shell-model","display_name":"shell model","score":0.593999981880188},{"id":"https://openalex.org/keywords/polarization-effects","display_name":"polarization effects","score":0.8709999918937683},{"id":"https://openalex.org/keywords/interatomic-potentials","display_name":"interatomic potentials","score":0.7080000042915344},{"id":"https://openalex.org/keywords/soda-lime-glass","display_name":"soda-lime glass","score":0.8069999814033508},{"id":"https://openalex.org/keywords/sodium-silicate-glass","display_name":"sodium silicate glass","score":0.9789999723434448},{"id":"https://openalex.org/keywords/fused-silica","display_name":"fused silica","score":0.8450000286102295},{"id":"https://openalex.org/keywords/modifier-cations","display_name":"modifier cations","score":0.6240000128746033},{"id":"https://openalex.org/keywords/qn-distribution","display_name":"Qn distribution","score":0.7429999709129333},{"id":"https://openalex.org/keywords/glass-network-structure","display_name":"glass network structure","score":0.7799999713897705},{"id":"https://openalex.org/keywords/glass-density","display_name":"glass density","score":0.7850000262260437}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.781309962272644},{"id":"https://openalex.org/C2779947509","wikidata":"https://www.wikidata.org/wiki/Q54910469","display_name":"Sodium silicate","level":2,"score":0.7399978637695312},{"id":"https://openalex.org/C2993621735","wikidata":"https://www.wikidata.org/wiki/Q11469","display_name":"Silicate glass","level":2,"score":0.6997205018997192},{"id":"https://openalex.org/C2777335606","wikidata":"https://www.wikidata.org/wiki/Q7130787","display_name":"Silicate","level":2,"score":0.6960693001747131},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6691146492958069},{"id":"https://openalex.org/C205049153","wikidata":"https://www.wikidata.org/wiki/Q2698605","display_name":"Polarization (electrochemistry)","level":2,"score":0.5847644805908203},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5709035396575928},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.4941737949848175},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.48721569776535034},{"id":"https://openalex.org/C2777256985","wikidata":"https://www.wikidata.org/wiki/Q754282","display_name":"Soda lime","level":2,"score":0.4782258868217468},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.24601060152053833},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1969883143901825},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1930350363254547},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.15256932377815247},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.09157741069793701},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1103/physrevb.73.104209","doi":"https://doi.org/10.1103/physrevb.73.104209","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.73.104209","pdf_url":null,"source":{"id":"https://openalex.org/S6791298","display_name":"Physical Review B","issn_l":"1098-0121","issn":["1098-0121","1538-4489","1550-235X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},{"id":"pmh:oai:eprints.ucl.ac.uk.OAI2:131214","doi":null,"is_oa":false,"landing_page_url":"http://discovery.ucl.ac.uk/131214/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400024","display_name":"UCL Discovery (University College London)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I45129253","host_organization_name":"University College London","host_organization_lineage":["https://openalex.org/I45129253"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PHYS REV B , 73 (10) , Article 104209. (2006)","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":83,"referenced_works":["https://openalex.org/W1526108238","https://openalex.org/W1966917326","https://openalex.org/W1967093982","https://openalex.org/W1967308427","https://openalex.org/W1969940168","https://openalex.org/W1972674063","https://openalex.org/W1976032889","https://openalex.org/W1976747674","https://openalex.org/W1980867199","https://openalex.org/W1981368803","https://openalex.org/W1982610697","https://openalex.org/W1986966264","https://openalex.org/W1987351505","https://openalex.org/W1987583130","https://openalex.org/W1987740074","https://openalex.org/W1988360659","https://openalex.org/W1994109793","https://openalex.org/W1994693949","https://openalex.org/W1996280676","https://openalex.org/W1996615093","https://openalex.org/W2001676859","https://openalex.org/W2003799567","https://openalex.org/W2005038347","https://openalex.org/W2005135128","https://openalex.org/W2007207351","https://openalex.org/W2007666697","https://openalex.org/W2008330590","https://openalex.org/W2008496538","https://openalex.org/W2009356898","https://openalex.org/W2014962763","https://openalex.org/W2019676935","https://openalex.org/W2022787515","https://openalex.org/W2023203817","https://openalex.org/W2023742675","https://openalex.org/W2025318870","https://openalex.org/W2026270096","https://openalex.org/W2028692115","https://openalex.org/W2029602555","https://openalex.org/W2031061744","https://openalex.org/W2031098706","https://openalex.org/W2032174015","https://openalex.org/W2032734463","https://openalex.org/W2036839386","https://openalex.org/W2038534366","https://openalex.org/W2040936653","https://openalex.org/W2041932608","https://openalex.org/W2042804132","https://openalex.org/W2043033779","https://openalex.org/W2045047950","https://openalex.org/W2046001409","https://openalex.org/W2049079474","https://openalex.org/W2051436808","https://openalex.org/W2052290379","https://openalex.org/W2053105182","https://openalex.org/W2054269703","https://openalex.org/W2056100380","https://openalex.org/W2056308731","https://openalex.org/W2058652796","https://openalex.org/W2061529429","https://openalex.org/W2061571752","https://openalex.org/W2063775779","https://openalex.org/W2065299170","https://openalex.org/W2069193783","https://openalex.org/W2072422306","https://openalex.org/W2074784102","https://openalex.org/W2075221943","https://openalex.org/W2075545717","https://openalex.org/W2075746614","https://openalex.org/W2077279672","https://openalex.org/W2079209912","https://openalex.org/W2079979390","https://openalex.org/W2080369083","https://openalex.org/W2081592831","https://openalex.org/W2084633542","https://openalex.org/W2086780240","https://openalex.org/W2087585288","https://openalex.org/W2087965233","https://openalex.org/W2092645948","https://openalex.org/W2131453116","https://openalex.org/W2137605538","https://openalex.org/W2149312110","https://openalex.org/W2151405203","https://openalex.org/W2326081414"],"related_works":["https://openalex.org/W2514195295","https://openalex.org/W7204830435","https://openalex.org/W1966953534","https://openalex.org/W1990712932","https://openalex.org/W2605811284","https://openalex.org/W2061101990","https://openalex.org/W2008221421","https://openalex.org/W2318315987","https://openalex.org/W2037862710","https://openalex.org/W2030158025"],"abstract_inverted_index":{"Molecular":[0],"dynamics":[1,58,192],"simulations":[2,59,193],"of":[3,60,78,82,99,105,110,129,139,150,160,168,176,187,194],"pure":[4],"silica,":[5],"sodium":[6,131],"silicate,":[7],"and":[8,37,46,51,81,91,109,117,172],"soda-lime":[9,62],"silicate":[10,63,132],"glasses":[11],"have":[12,65,86],"been":[13,32,66,87],"carried":[14,67],"out":[15,68],"using":[16,34],"a":[17,83,157],"developed":[18],"potential":[19,30,85,189],"that":[20,96,136,182],"includes":[21],"polarization":[22,100,140,177],"effects":[23,101,141,178],"through":[24],"the":[25,61,79,97,103,106,111,126,130,137,143,147,151,165,169,173,185,188],"shell":[26,152],"model":[27],"(SM).":[28],"The":[29,76],"has":[31],"validated":[33],"available":[35],"experimental":[36,90],"ab":[38,92],"initio":[39,93],"structural":[40],"data,":[41,94],"such":[42],"as":[43],"density,":[44],"radial":[45],"angular":[47],"distributions,":[48],"coordination":[49],"environments,":[50],"network":[52],"connectivity.":[53],"In":[54],"addition,":[55],"Car-Parrinello":[56],"molecular":[57,191],"glass":[64,170,196],"to":[69,190],"obtain":[70],"reference":[71],"data":[72],"for":[73,156],"this":[74],"system.":[75],"performances":[77],"SM":[80],"rigid-ion":[84],"compared":[88],"with":[89],"showing":[95],"inclusion":[98,138],"improves":[102],"description":[104],"intertetrahedral":[107],"structure":[108],"local":[112],"environment":[113],"surrounding":[114],"modifier":[115],"Na":[116],"Ca":[118],"cations;":[119],"significant":[120],"improvements":[121],"are":[122,179],"also":[123],"obtained":[124],"in":[125,142],"${Q}^{n}$":[127],"distribution":[128],"glass.":[133],"This":[134],"shows":[135],"potential,":[144],"even":[145],"at":[146],"approximate":[148],"level":[149],"model,":[153],"is":[154],"essential":[155],"reliable":[158],"modeling":[159],"modified":[161,195],"bulk":[162],"glasses.":[163],"Moreover,":[164],"accurate":[166],"reproduction":[167],"density":[171],"direct":[174],"representation":[175],"important":[180],"requisites":[181],"should":[183],"enable":[184],"application":[186],"surfaces.":[197]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":11},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":11},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":9},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":9},{"year":2017,"cited_by_count":10},{"year":2016,"cited_by_count":13},{"year":2015,"cited_by_count":12},{"year":2014,"cited_by_count":7},{"year":2013,"cited_by_count":13},{"year":2012,"cited_by_count":14}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}