{"id":"https://openalex.org/W2177670734","doi":null,"title":"Atomistic Modeling and Simulation of Long-Term Transport Phenomena in Nanomaterials","display_name":"Atomistic Modeling and Simulation of Long-Term Transport Phenomena in Nanomaterials","publication_year":2015,"publication_date":"2015-01-01","ids":{"openalex":"https://openalex.org/W2177670734","mag":"2177670734"},"language":"en","primary_location":{"id":"pmh:oai:upcommons.upc.edu:2117/77565","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/2117/77565","pdf_url":"http://hdl.handle.net/2117/77565","source":{"id":"https://openalex.org/S4377196262","display_name":"UPCommons institutional repository (Universitat Polit\u00e8cnica de Catalunya)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I9617848","host_organization_name":"Universitat Polit\u00e8cnica de Catalunya","host_organization_lineage":["https://openalex.org/I9617848"],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/conferenceObject"},"volume":null,"type":"conference-paper","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://hdl.handle.net/2117/77565","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5013316953","display_name":"Mar\u00eda Pilar Ariza","orcid":"https://orcid.org/0000-0003-0266-0216","observed_orcids":["https://orcid.org/0000-0003-0266-0216"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"M.P. Ariza","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0003-0266-0216","affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Carolina Sousa","orcid":"https://orcid.org/0000-0002-9235-9496","observed_orcids":["https://orcid.org/0000-0002-9235-9496"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Carolina Sousa","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-9235-9496","affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5054661641","display_name":"M. Ort\u00edz","orcid":"https://orcid.org/0000-0001-5877-4824","observed_orcids":["https://orcid.org/0000-0001-5877-4824"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"M. Ort\u00edz","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0001-5877-4824","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"238","last_page":"247"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11277","display_name":"Thermal properties of materials","score":0.9092000126838684,"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"}},"topics":[{"id":"https://openalex.org/T11277","display_name":"Thermal properties of materials","score":0.9092000126838684,"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/T13116","display_name":"Heat Transfer and Numerical Methods","score":0.016100000590085983,"subfield":{"id":"https://openalex.org/subfields/2206","display_name":"Computational Mechanics"},"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/T11012","display_name":"Gas Dynamics and Kinetic Theory","score":0.01510000042617321,"subfield":{"id":"https://openalex.org/subfields/2604","display_name":"Applied Mathematics"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/nanomaterials","display_name":"nanomaterials","score":0.8539999723434448},{"id":"https://openalex.org/keywords/atomistic-modeling","display_name":"atomistic modeling","score":0.7519999742507935},{"id":"https://openalex.org/keywords/heat-conduction","display_name":"heat conduction","score":0.7799999713897705},{"id":"https://openalex.org/keywords/mass-diffusion","display_name":"mass diffusion","score":0.9210000038146973},{"id":"https://openalex.org/keywords/atomistic-simulation","display_name":"atomistic simulation","score":0.5410000085830688}],"concepts":[{"id":"https://openalex.org/C45786274","wikidata":"https://www.wikidata.org/wiki/Q3333611","display_name":"Kinetic Monte Carlo","level":3,"score":0.6779374480247498},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.6558859348297119},{"id":"https://openalex.org/C172100665","wikidata":"https://www.wikidata.org/wiki/Q7465774","display_name":"Thermal conduction","level":2,"score":0.5977186560630798},{"id":"https://openalex.org/C37668627","wikidata":"https://www.wikidata.org/wiki/Q3381809","display_name":"Thermal diffusivity","level":2,"score":0.5612326264381409},{"id":"https://openalex.org/C187937830","wikidata":"https://www.wikidata.org/wiki/Q175403","display_name":"Microelectronics","level":2,"score":0.5604676008224487},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.5064865350723267},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.5060428977012634},{"id":"https://openalex.org/C138631740","wikidata":"https://www.wikidata.org/wiki/Q967847","display_name":"Nanomaterials","level":2,"score":0.4980814456939697},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4942481815814972},{"id":"https://openalex.org/C141123601","wikidata":"https://www.wikidata.org/wiki/Q6935072","display_name":"Multiscale modeling","level":2,"score":0.4788341820240021},{"id":"https://openalex.org/C2989209122","wikidata":"https://www.wikidata.org/wiki/Q178512","display_name":"Mass transport","level":2,"score":0.46778547763824463},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.44656991958618164},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.4392375648021698},{"id":"https://openalex.org/C2778026756","wikidata":"https://www.wikidata.org/wiki/Q5376832","display_name":"Energetic material","level":3,"score":0.42074787616729736},{"id":"https://openalex.org/C92718894","wikidata":"https://www.wikidata.org/wiki/Q679643","display_name":"Transport phenomena","level":2,"score":0.4104534983634949},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.35807836055755615},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.34472712874412537},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2669464349746704},{"id":"https://openalex.org/C57879066","wikidata":"https://www.wikidata.org/wiki/Q41217","display_name":"Mechanics","level":1,"score":0.25111931562423706},{"id":"https://openalex.org/C61696701","wikidata":"https://www.wikidata.org/wiki/Q770766","display_name":"Engineering physics","level":1,"score":0.20476412773132324},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.20187467336654663},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.17128986120224},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.13281819224357605},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C154238967","wikidata":"https://www.wikidata.org/wiki/Q12870","display_name":"Explosive material","level":2,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"pmh:oai:upcommons.upc.edu:2117/77565","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/2117/77565","pdf_url":"http://hdl.handle.net/2117/77565","source":{"id":"https://openalex.org/S4377196262","display_name":"UPCommons institutional repository (Universitat Polit\u00e8cnica de Catalunya)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I9617848","host_organization_name":"Universitat Polit\u00e8cnica de Catalunya","host_organization_lineage":["https://openalex.org/I9617848"],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/conferenceObject"},{"id":"pmh:oai:authors.library.caltech.edu:70703","doi":null,"is_oa":false,"landing_page_url":"https://resolver.caltech.edu/CaltechAUTHORS:20160930-132814884","pdf_url":null,"source":{"id":"https://openalex.org/S4306402161","display_name":"CaltechAUTHORS (California Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I122411786","host_organization_name":"California Institute of Technology","host_organization_lineage":["https://openalex.org/I122411786"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Book Section"},{"id":"mag:2177670734","doi":null,"is_oa":false,"landing_page_url":"https://www.multiphysics.aoe.vt.edu/presentations/WCCM_2014_WangPilarOrtiz.pdf","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:upcommons.upc.edu:2117/77565","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/2117/77565","pdf_url":"http://hdl.handle.net/2117/77565","source":{"id":"https://openalex.org/S4377196262","display_name":"UPCommons institutional repository (Universitat Polit\u00e8cnica de Catalunya)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I9617848","host_organization_name":"Universitat Polit\u00e8cnica de Catalunya","host_organization_lineage":["https://openalex.org/I9617848"],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/conferenceObject"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1275801773","display_name":null,"funder_award_id":"BES-2013","funder_id":"https://openalex.org/F4320321837","funder_display_name":"Ministerio de Econom\u00eda y Competitividad"},{"id":"https://openalex.org/G1438420851","display_name":null,"funder_award_id":"DPI2012-32508","funder_id":"https://openalex.org/F4320321837","funder_display_name":"Ministerio de Econom\u00eda y Competitividad"},{"id":"https://openalex.org/G5031897599","display_name":null,"funder_award_id":"W911NF-11-R-0001","funder_id":"https://openalex.org/F4320321837","funder_display_name":"Ministerio de Econom\u00eda y Competitividad"},{"id":"https://openalex.org/G5199685670","display_name":null,"funder_award_id":"W911NF-11-R-0001","funder_id":"https://openalex.org/F4320338295","funder_display_name":"Army Research Laboratory"},{"id":"https://openalex.org/G5259331294","display_name":null,"funder_award_id":"W911NF","funder_id":"https://openalex.org/F4320338295","funder_display_name":"Army Research Laboratory"}],"funders":[{"id":"https://openalex.org/F4320321837","display_name":"Ministerio de Econom\u00eda y Competitividad","ror":"https://ror.org/034900433"},{"id":"https://openalex.org/F4320338295","display_name":"Army Research Laboratory","ror":"https://ror.org/011hc8f90"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2177670734.pdf","grobid_xml":"https://content.openalex.org/works/W2177670734.grobid-xml"},"referenced_works_count":17,"referenced_works":["https://openalex.org/W800952144","https://openalex.org/W1981167895","https://openalex.org/W1981560184","https://openalex.org/W1993447019","https://openalex.org/W2005261685","https://openalex.org/W2005385490","https://openalex.org/W2029627419","https://openalex.org/W2033334587","https://openalex.org/W2039157884","https://openalex.org/W2040661631","https://openalex.org/W2049331633","https://openalex.org/W2058361301","https://openalex.org/W2068974447","https://openalex.org/W2070093297","https://openalex.org/W2071193978","https://openalex.org/W2114190446","https://openalex.org/W2333704327"],"related_works":["https://openalex.org/W2895101068","https://openalex.org/W2784683099","https://openalex.org/W2977498985","https://openalex.org/W18124787","https://openalex.org/W2167427598","https://openalex.org/W7071173301","https://openalex.org/W2898878958","https://openalex.org/W4245719249","https://openalex.org/W4232814901","https://openalex.org/W4246825685"],"abstract_inverted_index":{"In":[0,37,144],"the":[1,47,70,80,115,124,149],"past":[2],"two":[3],"decades,":[4],"extensive":[5],"research":[6],"has":[7],"been":[8],"conducted":[9],"towards":[10],"developing":[11],"nanomaterials":[12,59],"with":[13,66],"superior":[14],"transport":[15,56],"properties,":[16],"such":[17,87,110],"as":[18,88],"heat":[19,161],"conductivity":[20],"and":[21,35,41,51,138,151],"mass":[22,136],"diffusivity,":[23],"for":[24],"applications":[25],"in":[26,46,58],"various":[27],"industries":[28],"including,":[29],"but":[30],"not":[31],"limited":[32],"to,energy":[33],"storage":[34],"microelectronics.":[36],"terms":[38],"of":[39,49,69,72,83,109,123,153],"modeling":[40],"simulation,":[42],"along-standing":[43],"difficulty":[44],"lies":[45],"separation":[48],"temporal":[50],"spatial":[52],"scales.":[53],"Indeed,":[54],"many":[55],"phenomena":[57],"are":[60],"characterized":[61],"by":[62],"slow":[63,111],"kinetic":[64,132],"processes":[65],"time":[67,81,117],"scale":[68],"order":[71],"seconds,":[73],"hours,":[74],"or":[75],"even":[76],"years,":[77],"far":[78],"beyond":[79],"windows":[82],"existing":[84],"simulation":[85,108],"technologies":[86],"molecular":[89],"dynamics":[90],"(MD)and":[91],"Monte":[92],"Carlo":[93],"(MC)":[94],"methods.":[95],"We":[96],"have":[97],"developed":[98],"a":[99,119],"novel":[100],"deformation-diffusion":[101],"coupled":[102],"computational":[103,155],"framework":[104,156],"that":[105],"allows":[106],"long-term":[107],"processes,":[112],"while":[113],"at":[114,141],"same":[116],"maintains":[118],"strictly":[120],"atomistic":[121],"description":[122],"material.":[125],"Ournon-equilibrium":[126],"statistical":[127],"thermo-dynamics":[128],"model":[129],"includes":[130],"discrete":[131],"laws,":[133],"which":[134],"govern":[135],"diffusion":[137],"head":[139],"conductionion":[140],"atomic":[142],"scale.":[143],"this":[145,154],"work,":[146],"we":[147],"explore":[148],"capabilities":[150],"performance":[152],"through":[157],"its":[158],"application":[159],"to":[160],"conduction":[162],"problems.":[163]},"counts_by_year":[],"updated_date":"2026-09-27T08:07:27.782135","created_date":"2016-06-24T00:00:00"}