{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T10:49:05Z","timestamp":1782816545401,"version":"3.54.5"},"reference-count":82,"publisher":"AIP Publishing","issue":"16","license":[{"start":{"date-parts":[[2023,10,27]],"date-time":"2023-10-27T00:00:00Z","timestamp":1698364800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2023,10,27]],"date-time":"2023-10-27T00:00:00Z","timestamp":1698364800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001700","name":"Ministry of Education, Culture, Sports, Science and Technology","doi-asserted-by":"publisher","award":["JPMXP0219192801"],"award-info":[{"award-number":["JPMXP0219192801"]}],"id":[{"id":"10.13039\/501100001700","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["JP23KJ0116"],"award-info":[{"award-number":["JP23KJ0116"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["JP22H01844"],"award-info":[{"award-number":["JP22H01844"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002241","name":"Japan Science and Technology Agency","doi-asserted-by":"publisher","award":["JPMJSP2114"],"award-info":[{"award-number":["JPMJSP2114"]}],"id":[{"id":"10.13039\/501100002241","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2023,10,28]]},"abstract":"<jats:p>Controlling the dispersion state of nanoparticles in a polymer matrix is necessary to produce polymer nanocomposites. The surface modification of nanoparticles is used to enable their dispersion in polymers. Moreover, molecular dynamics (MD) simulations are useful for revealing the interfacial properties between nanoparticles and polymers to aid in the design of materials. In this study, the effect of surface coverage, modifier length, and polymer species on the interfacial structure and affinity between surface-modified Al2O3 and polymer melts were investigated using all-atom MD simulations. Hexanoic, decanoic, and tetradecanoic acids were used as surface modifiers, and polypropylene (PP), polystyrene (PS), and poly (methyl methacrylate) (PMMA) were used as polymers. The work of adhesion Wadh and the work of immersion Wimm were selected as quantitative measures of affinity. Wadh was calculated using the phantom-wall approach, and Wimm was calculated by simply subtracting the surface tension of polymers \u03b3L from Wadh. The results showed that Wadh and Wimm were improved by surface modification with low coverage, owing to a good penetration of the polymer. The effect of modifier length on Wadh and Wimm was small. Whereas Wadh increased in the following order: PP &amp;lt; PS &amp;lt; PMMA, Wimm increased as follows: PMMA &amp;lt; PS &amp;lt; PP. Finally, the trend of Wadh and Wimm was organized using the Flory\u2013Huggins interaction parameter \u03c7 between the modifier and the polymer. This study demonstrates that the interfacial affinity can be improved by tuning the surface coverage and modifier species depending on the polymer matrix.<\/jats:p>","DOI":"10.1063\/5.0169721","type":"journal-article","created":{"date-parts":[[2023,10,27]],"date-time":"2023-10-27T10:04:23Z","timestamp":1698401063000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":14,"title":["Molecular dynamics simulations for interfacial structure and affinity between carboxylic acid-modified Al2O3 and polymer melts"],"prefix":"10.1063","volume":"159","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-1057-7310","authenticated-orcid":false,"given":"Takamasa","family":"Saito","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering, Tohoku University 1 , 6-6-07 Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2182-1508","authenticated-orcid":false,"given":"Masaki","family":"Kubo","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Tohoku University 1 , 6-6-07 Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2569-7863","authenticated-orcid":false,"given":"Takao","family":"Tsukada","sequence":"additional","affiliation":[{"name":"New Industry Creation Hatchery Center, Tohoku University 2 , 6-6-10 Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3846-2633","authenticated-orcid":false,"given":"Eita","family":"Shoji","sequence":"additional","affiliation":[{"name":"Department of Mechanical Systems Engineering, Tohoku University 3 , 6-6-01 Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8145-8309","authenticated-orcid":false,"given":"Gota","family":"Kikugawa","sequence":"additional","affiliation":[{"name":"Institute of Fluid Science, Tohoku University 4 , 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2959-1292","authenticated-orcid":false,"given":"Donatas","family":"Surblys","sequence":"additional","affiliation":[{"name":"Institute of Fluid Science, Tohoku University 4 , 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3310-1858","authenticated-orcid":false,"given":"Momoji","family":"Kubo","sequence":"additional","affiliation":[{"name":"Institute for Materials Research, Tohoku University 5 , 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2023,10,27]]},"reference":[{"key":"2023102710035583200_c1","doi-asserted-by":"publisher","first-page":"714","DOI":"10.1021\/acs.macromol.6b02330","volume":"50","year":"2017","journal-title":"Macromolecules"},{"key":"2023102710035583200_c2","doi-asserted-by":"publisher","first-page":"3023","DOI":"10.1002\/pat.5771","volume":"33","year":"2022","journal-title":"Polym. Adv. Technol."},{"key":"2023102710035583200_c3","doi-asserted-by":"publisher","first-page":"2100428","DOI":"10.1002\/mame.202100428","volume":"306","year":"2021","journal-title":"Macromol. Mater. Eng."},{"key":"2023102710035583200_c4","doi-asserted-by":"publisher","first-page":"1180","DOI":"10.1002\/pi.3057","volume":"60","year":"2011","journal-title":"Polym. Int."},{"key":"2023102710035583200_c5","doi-asserted-by":"publisher","first-page":"120902","DOI":"10.1063\/5.0019865","volume":"128","year":"2020","journal-title":"J. Appl. Phys."},{"key":"2023102710035583200_c6","doi-asserted-by":"publisher","first-page":"119","DOI":"10.14356\/kona.2009012","volume":"27","year":"2009","journal-title":"KONA Powder Part. J."},{"key":"2023102710035583200_c7","doi-asserted-by":"publisher","first-page":"6005","DOI":"10.1021\/am405332a","volume":"6","year":"2014","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"2023102710035583200_c8","doi-asserted-by":"publisher","first-page":"492","DOI":"10.1252\/jcej.17we197","volume":"51","year":"2018","journal-title":"J. Chem. Eng. Jpn."},{"key":"2023102710035583200_c9","doi-asserted-by":"publisher","first-page":"1232","DOI":"10.1016\/j.progpolymsci.2013.02.003","volume":"38","year":"2013","journal-title":"Prog. Polym. Sci."},{"key":"2023102710035583200_c10","doi-asserted-by":"publisher","first-page":"203","DOI":"10.1002\/adma.200600964","volume":"19","year":"2007","journal-title":"Adv. Mater."},{"key":"2023102710035583200_c11","doi-asserted-by":"publisher","first-page":"28","DOI":"10.14356\/kona.2020002","volume":"37","year":"2020","journal-title":"KONA Powder Part. J."},{"key":"2023102710035583200_c12","doi-asserted-by":"publisher","first-page":"1235","DOI":"10.1246\/cl.2012.1235","volume":"41","year":"2012","journal-title":"Chem. Lett."},{"key":"2023102710035583200_c13","doi-asserted-by":"publisher","first-page":"837","DOI":"10.1038\/nmat2534","volume":"8","year":"2009","journal-title":"Nat. Mater."},{"key":"2023102710035583200_c14","doi-asserted-by":"publisher","first-page":"1741","DOI":"10.1002\/app.1969.070130815","volume":"13","year":"1969","journal-title":"J. Appl. Polym. Sci."},{"key":"2023102710035583200_c15","doi-asserted-by":"publisher","first-page":"1433","DOI":"10.1016\/j.tsf.2006.04.006","volume":"515","year":"2006","journal-title":"Thin Solid Films"},{"key":"2023102710035583200_c16","doi-asserted-by":"publisher","first-page":"2833","DOI":"10.1021\/ma302281b","volume":"46","year":"2013","journal-title":"Macromolecules"},{"key":"2023102710035583200_c17","doi-asserted-by":"publisher","first-page":"4238","DOI":"10.1007\/s10853-015-9698-1","volume":"51","year":"2016","journal-title":"J. Mater. Sci."},{"key":"2023102710035583200_c18","doi-asserted-by":"publisher","first-page":"111","DOI":"10.1080\/20550324.2020.1809250","volume":"6","year":"2020","journal-title":"Nanocomposites"},{"key":"2023102710035583200_c19","doi-asserted-by":"publisher","first-page":"102419","DOI":"10.1016\/j.cis.2021.102419","volume":"292","year":"2021","journal-title":"Adv. Colloid Interface Sci."},{"key":"2023102710035583200_c20","doi-asserted-by":"publisher","first-page":"1954","DOI":"10.1016\/j.polymer.2010.03.013","volume":"51","year":"2010","journal-title":"Polymer"},{"key":"2023102710035583200_c21","doi-asserted-by":"publisher","first-page":"4274","DOI":"10.1021\/ie504311p","volume":"54","year":"2015","journal-title":"Ind. Eng. Chem. Res."},{"key":"2023102710035583200_c22","doi-asserted-by":"publisher","first-page":"77","DOI":"10.1016\/j.porgcoat.2004.05.004","volume":"51","year":"2004","journal-title":"Prog. Org. Coat."},{"key":"2023102710035583200_c23","doi-asserted-by":"publisher","first-page":"1947","DOI":"10.1021\/ie901319c","volume":"49","year":"2010","journal-title":"Ind. Eng. Chem. Res."},{"key":"2023102710035583200_c24","doi-asserted-by":"publisher","first-page":"140","DOI":"10.1016\/j.jcis.2013.07.001","volume":"407","year":"2013","journal-title":"J. Colloid Interface Sci."},{"key":"2023102710035583200_c25","doi-asserted-by":"publisher","first-page":"1800328","DOI":"10.1002\/ppsc.201800328","volume":"35","year":"2018","journal-title":"Part. Part. Syst. Charact."},{"key":"2023102710035583200_c26","doi-asserted-by":"publisher","first-page":"139","DOI":"10.1016\/j.matchemphys.2019.02.091","volume":"229","year":"2019","journal-title":"Mater. Chem. Phys."},{"key":"2023102710035583200_c27","doi-asserted-by":"publisher","first-page":"574","DOI":"10.1016\/j.jcis.2020.11.014","volume":"587","year":"2021","journal-title":"J. Colloid Interface Sci."},{"key":"2023102710035583200_c28","doi-asserted-by":"publisher","first-page":"5278","DOI":"10.1021\/acsnano.9b03552","volume":"14","year":"2020","journal-title":"ACS Nano"},{"key":"2023102710035583200_c29","doi-asserted-by":"publisher","first-page":"12982","DOI":"10.1021\/acs.langmuir.8b02883","volume":"34","year":"2018","journal-title":"Langmuir"},{"key":"2023102710035583200_c30","doi-asserted-by":"publisher","first-page":"e202201560","DOI":"10.1002\/chem.202201560","volume":"28","year":"2022","journal-title":"Chem. Eur. J."},{"key":"2023102710035583200_c31","doi-asserted-by":"publisher","first-page":"e202203608","DOI":"10.1002\/chem.202203608","volume":"29","year":"2023","journal-title":"Chem. Eur. J."},{"key":"2023102710035583200_c32","doi-asserted-by":"publisher","first-page":"130","DOI":"10.1016\/j.coche.2019.03.012","volume":"23","year":"2019","journal-title":"Curr. Opin. Chem. Eng."},{"key":"2023102710035583200_c33","doi-asserted-by":"publisher","first-page":"864","DOI":"10.1002\/marc.200800746","volume":"30","year":"2009","journal-title":"Macromol. Rapid Commun."},{"key":"2023102710035583200_c34","doi-asserted-by":"publisher","first-page":"8335","DOI":"10.1021\/acs.langmuir.5b01394","volume":"31","year":"2015","journal-title":"Langmuir"},{"key":"2023102710035583200_c35","doi-asserted-by":"publisher","first-page":"164705","DOI":"10.1063\/1.4979847","volume":"146","year":"2017","journal-title":"J. Chem. Phys."},{"key":"2023102710035583200_c36","doi-asserted-by":"publisher","first-page":"860","DOI":"10.1039\/c8sm02317d","volume":"15","year":"2019","journal-title":"Soft Matter"},{"key":"2023102710035583200_c37","doi-asserted-by":"publisher","first-page":"044701","DOI":"10.1063\/1.5053881","volume":"150","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2023102710035583200_c38","doi-asserted-by":"publisher","first-page":"034701","DOI":"10.1063\/5.0011979","volume":"153","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2023102710035583200_c39","doi-asserted-by":"publisher","first-page":"064703","DOI":"10.1063\/5.0056718","volume":"155","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2023102710035583200_c40","doi-asserted-by":"publisher","first-page":"134707","DOI":"10.1063\/1.5019185","volume":"148","year":"2018","journal-title":"J. Chem. Phys."},{"key":"2023102710035583200_c41","doi-asserted-by":"publisher","first-page":"114703","DOI":"10.1063\/5.0040900","volume":"154","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2023102710035583200_c42","doi-asserted-by":"publisher","first-page":"105206","DOI":"10.1063\/5.0119681","volume":"12","year":"2022","journal-title":"AIP Adv."},{"key":"2023102710035583200_c43","doi-asserted-by":"publisher","first-page":"969","DOI":"10.1021\/acsapm.8b00274","volume":"1","year":"2019","journal-title":"ACS Appl. Polym. Mater."},{"key":"2023102710035583200_c44","doi-asserted-by":"publisher","first-page":"45725","DOI":"10.1002\/app.45725","volume":"135","year":"2018","journal-title":"J. Appl. Polym. Sci."},{"key":"2023102710035583200_c45","doi-asserted-by":"publisher","first-page":"2576","DOI":"10.1021\/acsapm.1c00197","volume":"3","year":"2021","journal-title":"ACS Appl. Polym. Mater."},{"key":"2023102710035583200_c46","doi-asserted-by":"publisher","first-page":"193512","DOI":"10.1063\/1.4831946","volume":"114","year":"2013","journal-title":"J. Appl. Phys."},{"key":"2023102710035583200_c47","doi-asserted-by":"publisher","first-page":"42708","DOI":"10.1021\/acsami.9b12006","volume":"11","year":"2019","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"2023102710035583200_c48","doi-asserted-by":"publisher","first-page":"1223","DOI":"10.1002\/pen.25921","volume":"62","year":"2022","journal-title":"Polym. Eng. Sci."},{"key":"2023102710035583200_c49","doi-asserted-by":"publisher","first-page":"103","DOI":"10.1016\/j.ces.2010.10.022","volume":"66","year":"2011","journal-title":"Chem. Eng. Sci."},{"key":"2023102710035583200_c50","doi-asserted-by":"publisher","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","volume":"271","year":"2022","journal-title":"Comput. Phys. Commun."},{"key":"2023102710035583200_c51","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","year":"1996","journal-title":"J. Mol. Graphics"},{"key":"2023102710035583200_c52","doi-asserted-by":"publisher","first-page":"1255","DOI":"10.1021\/jp0363287","volume":"108","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"2023102710035583200_c53","doi-asserted-by":"publisher","first-page":"11225","DOI":"10.1021\/ja9621760","volume":"118","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"2023102710035583200_c54","doi-asserted-by":"publisher","first-page":"9672","DOI":"10.1021\/ja9812397","volume":"120","year":"1998","journal-title":"J. Am. Chem. Soc."},{"key":"2023102710035583200_c55","doi-asserted-by":"publisher","first-page":"1340","DOI":"10.1002\/jcc.1092","volume":"22","year":"2001","journal-title":"J. Comput. Chem."},{"key":"2023102710035583200_c56","doi-asserted-by":"publisher","first-page":"1459","DOI":"10.1021\/ct200908r","volume":"8","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"2023102710035583200_c57","doi-asserted-by":"publisher","first-page":"15287","DOI":"10.1021\/acs.jpcb.5b08569","volume":"119","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"2023102710035583200_c58","doi-asserted-by":"publisher","first-page":"4450","DOI":"10.1021\/acs.langmuir.6b00586","volume":"32","year":"2016","journal-title":"Langmuir"},{"key":"2023102710035583200_c59","doi-asserted-by":"publisher","first-page":"264","DOI":"10.1016\/j.triboint.2016.11.039","volume":"107","year":"2017","journal-title":"Tribol. Int."},{"key":"2023102710035583200_c60","doi-asserted-by":"publisher","first-page":"9176","DOI":"10.1021\/acs.macromol.6b01918","volume":"49","year":"2016","journal-title":"Macromolecules"},{"key":"2023102710035583200_c61","doi-asserted-by":"publisher","first-page":"065605","DOI":"10.1103\/physrevmaterials.5.065605","volume":"5","year":"2021","journal-title":"Phys. Rev. Mater."},{"key":"2023102710035583200_c62","doi-asserted-by":"publisher","first-page":"4146","DOI":"10.1021\/acs.jpcb.0c01740","volume":"124","year":"2020","journal-title":"J. Phys. Chem. B"},{"key":"2023102710035583200_c63","doi-asserted-by":"publisher","first-page":"6229","DOI":"10.1021\/acs.jpcb.9b02840","volume":"123","year":"2019","journal-title":"J. Phys. Chem. B"},{"key":"2023102710035583200_c64","doi-asserted-by":"publisher","first-page":"10610","DOI":"10.1021\/jp071775y","volume":"111","year":"2007","journal-title":"J. Phys. Chem. C"},{"key":"2023102710035583200_c65","volume-title":"Computer Simulation Using Particles","year":"1988"},{"key":"2023102710035583200_c66","doi-asserted-by":"publisher","first-page":"5506","DOI":"10.1021\/acs.jpca.2c03934","volume":"126","year":"2022","journal-title":"J. Phys. Chem. A"},{"key":"2023102710035583200_c67","doi-asserted-by":"publisher","first-page":"140","DOI":"10.1080\/1539445x.2019.1701497","volume":"18","year":"2020","journal-title":"Soft Mater."},{"key":"2023102710035583200_c68","doi-asserted-by":"publisher","first-page":"074706","DOI":"10.1063\/1.3077315","volume":"130","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2023102710035583200_c69","unstructured":"S.\n            Shenogin\n           and R.Ozisik, see https:\/\/www.vemmer.org\/xenoview\/xenoview.html for XenoView v.3.7.9, 2009."},{"key":"2023102710035583200_c70","volume-title":"Polymer Handbook","year":"1999"},{"key":"2023102710035583200_c71","doi-asserted-by":"publisher","first-page":"3155","DOI":"10.1063\/1.479595","volume":"111","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2023102710035583200_c72","doi-asserted-by":"publisher","first-page":"134103","DOI":"10.1103\/physrevb.69.134103","volume":"69","year":"2004","journal-title":"Phys. Rev. B"},{"key":"2023102710035583200_c73","doi-asserted-by":"publisher","first-page":"1990","DOI":"10.1063\/1.463137","volume":"97","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2023102710035583200_c74","volume-title":"Molecular Modelling: Principles and Applications","year":"2001"},{"key":"2023102710035583200_c75","doi-asserted-by":"publisher","first-page":"1055","DOI":"10.1080\/00268970802119694","volume":"106","year":"2008","journal-title":"Mol. Phys."},{"key":"2023102710035583200_c76","doi-asserted-by":"publisher","first-page":"1234","DOI":"10.1021\/acsmacrolett.5b00612","volume":"4","year":"2015","journal-title":"ACS Macro Lett."},{"key":"2023102710035583200_c77","volume-title":"Hansen Solubility Parameters: A User\u2019s Handbook","year":"2007"},{"key":"2023102710035583200_c78","doi-asserted-by":"publisher","first-page":"40","DOI":"10.1021\/ie50660a008","volume":"56","year":"1964","journal-title":"Ind. Eng. Chem."},{"key":"2023102710035583200_c79","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1002\/ppsc.201400050","volume":"32","year":"2015","journal-title":"Part. Part. Syst. Charact."},{"key":"2023102710035583200_c80","doi-asserted-by":"publisher","first-page":"282","DOI":"10.1252\/jcej.17we241","volume":"51","year":"2018","journal-title":"J. Chem. Eng. Jpn."},{"key":"2023102710035583200_c81","volume-title":"Properties of Polymers: Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Additive Group Contributions","year":"2009"},{"key":"2023102710035583200_c82","doi-asserted-by":"publisher","first-page":"2072","DOI":"10.1021\/acsomega.7b00355","volume":"2","year":"2017","journal-title":"ACS Omega"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0169721\/18187895\/164708_1_5.0169721.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0169721\/18187895\/164708_1_5.0169721.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0169721\/18187895\/164708_1_5.0169721.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,5,27]],"date-time":"2025-05-27T20:20:46Z","timestamp":1748377246000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/159\/16\/164708\/2918608\/Molecular-dynamics-simulations-for-interfacial"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,10,27]]},"references-count":82,"journal-issue":{"issue":"16","published-print":{"date-parts":[[2023,10,28]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0169721","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2023,10,28]]},"published":{"date-parts":[[2023,10,27]]},"article-number":"164708"}}