{"id":"https://openalex.org/W2362432002","doi":null,"title":"SIMILUATION OF MOLECULAR MECHANICS AND MOLECULAR DYNAMICS OF POTASSIUM MONTMORILLONITE","display_name":"SIMILUATION OF MOLECULAR MECHANICS AND MOLECULAR DYNAMICS OF POTASSIUM MONTMORILLONITE","publication_year":2009,"publication_date":"2009-01-01","ids":{"openalex":"https://openalex.org/W2362432002","mag":"2362432002"},"language":"en","primary_location":{"id":"mag:2362432002","doi":null,"is_oa":false,"landing_page_url":"https://en.cnki.com.cn/Article_en/CJFDTOTAL-GXYB200904013.htm","pdf_url":null,"source":{"id":"https://openalex.org/S2764831340","display_name":"Guisuanyan xuebao","issn_l":"0454-5648","issn":["0454-5648"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4320800690","host_organization_name":"Chinese Ceramic Society","host_organization_lineage":["https://openalex.org/P4320800690"],"host_organization_lineage_names":["Chinese Ceramic Society"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"Guisuanyan xuebao","raw_type":null},"volume":null,"type":"article","is_traditional":true,"indexed_in":[],"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/A5042688967","display_name":"Fangui Zeng","orcid":"https://orcid.org/0000-0001-7521-7683","observed_orcids":["https://orcid.org/0000-0001-7521-7683"]},"institutions":[{"id":"https://openalex.org/I9086337","display_name":"Taiyuan University of Technology","ror":"https://ror.org/03kv08d37","country_code":"CN","type":"education","lineage":["https://openalex.org/I9086337"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Fangui Zeng","raw_affiliation_strings":["Engineering,Taiyuan University of Technology,Taiyuan 030024,China)"],"raw_orcid":"https://orcid.org/0000-0001-7521-7683","affiliations":[{"raw_affiliation_string":"Engineering,Taiyuan University of Technology,Taiyuan 030024,China)","institution_ids":["https://openalex.org/I9086337"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5042688967"],"corresponding_institution_ids":["https://openalex.org/I9086337"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.24310688,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":93},"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11852","display_name":"Clay minerals and soil interactions","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1906","display_name":"Geochemistry and Petrology"},"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/T11852","display_name":"Clay minerals and soil interactions","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1906","display_name":"Geochemistry and Petrology"},"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/T10501","display_name":"Polymer Nanocomposites and Properties","score":0.0013000000035390258,"subfield":{"id":"https://openalex.org/subfields/2507","display_name":"Polymers and Plastics"},"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/T12274","display_name":"Electrostatics and Colloid Interactions","score":9.999999747378752e-05,"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/potassium-montmorillonite","display_name":"potassium montmorillonite","score":1.0},{"id":"https://openalex.org/keywords/interlayer-water","display_name":"interlayer water","score":0.7369999885559082},{"id":"https://openalex.org/keywords/cation-hydration","display_name":"cation hydration","score":0.5350000262260437},{"id":"https://openalex.org/keywords/potassium-diffusion","display_name":"potassium diffusion","score":0.6240000128746033},{"id":"https://openalex.org/keywords/interlayer-spacing","display_name":"interlayer spacing","score":0.6019999980926514},{"id":"https://openalex.org/keywords/clay-hydration","display_name":"clay hydration","score":0.4569999873638153},{"id":"https://openalex.org/keywords/self-diffusion-coefficient","display_name":"self-diffusion coefficient","score":0.777999997138977},{"id":"https://openalex.org/keywords/radial-distribution-function","display_name":"radial distribution function","score":0.9110000133514404},{"id":"https://openalex.org/keywords/clay-swelling","display_name":"clay swelling","score":0.6399999856948853}],"concepts":[{"id":"https://openalex.org/C2777515222","wikidata":"https://www.wikidata.org/wiki/Q422131","display_name":"Montmorillonite","level":2,"score":0.9383171796798706},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7777777910232544},{"id":"https://openalex.org/C517785266","wikidata":"https://www.wikidata.org/wiki/Q703","display_name":"Potassium","level":2,"score":0.635816216468811},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6267483830451965},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.6220623254776001},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.6067867875099182},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5942249894142151},{"id":"https://openalex.org/C2778540859","wikidata":"https://www.wikidata.org/wiki/Q152234","display_name":"Swelling","level":2,"score":0.585587203502655},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.47845458984375},{"id":"https://openalex.org/C2781060337","wikidata":"https://www.wikidata.org/wiki/Q462174","display_name":"Hydrate","level":2,"score":0.4222373068332672},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.40637093782424927},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.3756069540977478},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.30933091044425964},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3013805150985718},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.15923935174942017},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.13940957188606262},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.13189199566841125},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.09850466251373291},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"mag:2362432002","doi":null,"is_oa":false,"landing_page_url":"https://en.cnki.com.cn/Article_en/CJFDTOTAL-GXYB200904013.htm","pdf_url":null,"source":{"id":"https://openalex.org/S2764831340","display_name":"Guisuanyan xuebao","issn_l":"0454-5648","issn":["0454-5648"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4320800690","host_organization_name":"Chinese Ceramic Society","host_organization_lineage":["https://openalex.org/P4320800690"],"host_organization_lineage_names":["Chinese Ceramic Society"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"Guisuanyan xuebao","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2023740711","https://openalex.org/W2136160143","https://openalex.org/W2374006612","https://openalex.org/W2471049791","https://openalex.org/W2503293305","https://openalex.org/W7152466219","https://openalex.org/W1834997084","https://openalex.org/W2906889256","https://openalex.org/W2064599002","https://openalex.org/W2949847807"],"abstract_inverted_index":{"Structure":[0],"and":[1,6,19,95,120,136,156,189],"dynamics":[2],"properties":[3],"of":[4,11,40,59,64,112,130,145,161,170,175,191],"cation":[5],"water":[7,34,122,137,155,176],"in":[8,48,61,84,106,109,142,153],"the":[9,29,37,51,55,62,69,73,81,85,93,99,110,117,121,143,162,168,173,182,187],"interlayers":[10,63,111],"potassium":[12,41,146],"montmorillonite":[13,65,147],"were":[14],"investigated":[15],"by":[16,186],"molecular":[17,20],"mechanics(MM)":[18],"dynamics(MD)":[21],"simulation.":[22],"The":[23,43,128,158],"MM":[24],"simulation":[25],"results":[26,46,129,160],"show":[27],"that":[28,139,167,181],"layer":[30],"spacing":[31],"in-creases":[32],"with":[33,50],"content":[35],"to":[36,68,80,172],"minimum-energy":[38],"conformation":[39],"montmorillonite.":[42,192],"X-ray":[44],"diffraction":[45],"are":[47,66],"agreement":[49],"experimental":[52],"data.":[53],"In":[54,72],"MD":[56],"simulations,the":[57],"position":[58],"K+":[60,77,88,118,135,171,183],"related":[67],"charge":[70],"sites.":[71,127],"one-and":[74],"two-layer":[75],"hydrates,the":[76,87],"ions":[78,89,119],"adhere":[79],"clay":[82],"surface,whereas":[83],"three-layer":[86],"become":[90,96],"detached":[91],"from":[92],"surface":[94],"diffused":[97],"towards":[98],"opposite":[100],"direction.":[101],"Water":[102],"molecules":[103,177],"spread":[104],"around":[105],"all":[107],"directions":[108],"clay;moreover,there":[113],"is":[114,178,184],"competition":[115],"between":[116],"protons":[123],"for":[124,134],"negatively":[125],"charged":[126],"calculated":[131],"self-diffusion":[132],"coefficients":[133],"indicate":[138],"their":[140],"mobilities":[141],"interlayer":[144],"remain":[148],"lower":[149],"than":[150],"those":[151],"observed":[152],"bulk":[154],"solution.":[157],"analysis":[159],"radial":[163],"distribution":[164],"function":[165],"illustrate":[166],"ability":[169],"organization":[174],"limited,it":[179],"shows":[180],"inhibited":[185],"hydration":[188],"swelling":[190]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1}],"updated_date":"2026-10-12T09:40:04.860316","created_date":"2016-06-24T00:00:00"}
