{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,28]],"date-time":"2026-07-28T15:02:13Z","timestamp":1785250933088,"version":"3.55.0"},"reference-count":120,"publisher":"American Chemical Society (ACS)","issue":"14","license":[{"start":{"date-parts":[[2026,7,10]],"date-time":"2026-07-10T00:00:00Z","timestamp":1783641600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["DE-SC0022303"],"award-info":[{"award-number":["DE-SC0022303"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,7,28]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Understanding the interaction of polymer surfaces with nonpolar, low surface tension liquids, or whether a substrate is oleophobic versus oleophilic, is critical for applications ranging from antifingerprint coatings to oil\u2013water separation membranes and oil spill remediation. Despite its technological importance, the molecular mechanisms underpinning polymer\u2013oil wetting are not well characterized. Here, we employ molecular dynamics simulations to investigate the behavior of n-hexadecane in contact with chemically distinct polymer surfaces, spanning eight constitutional unit chemistries as well as amorphous and crystalline morphologies. This permits a critical examination of both thermodynamic and dynamic descriptors of oleophobicity, including oil contact angle, dewetting free energy, interfacial diffusivity, and a proposed \u201cghost probe energy,\u201d which does not require explicit simulation of oil\u2013polymer interactions. We find that the oil contact angle does not reliably distinguish oleophobic behavior across polymer chemistries, whereas other metrics provide clearer and more consistent differentiation. Analysis of the results reveals that polymer\u2013oil wetting behavior is primarily governed by interfacial van der Waals interactions and modulated by surface flexibility and morphology. Collectively, this work establishes a computational framework for characterizing oil wetting and provides additional insight into what molecular-level factors dictate trends in oleophobicity.<\/jats:p>","DOI":"10.1021\/acs.macromol.6c00947","type":"journal-article","created":{"date-parts":[[2026,7,10]],"date-time":"2026-07-10T15:57:40Z","timestamp":1783699060000},"page":"8465-8475","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Dynamics\nInvestigation of Oil Wetting on\nSynthetic Polymer Substrates"],"prefix":"10.1021","volume":"59","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6201-1248","authenticated-orcid":true,"given":"Hang","family":"Zhang","sequence":"first","affiliation":[{"name":"Princeton University , , , ,","place":["Princeton, New Jersey, United States, 08540"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-6798-6365","authenticated-orcid":true,"given":"Sahana V.","family":"Sundar","sequence":"additional","affiliation":[{"name":"Princeton University , , , ,","place":["Princeton, New Jersey, United States, 08540"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5317-4990","authenticated-orcid":true,"given":"Shawn M.","family":"Maguire","sequence":"additional","affiliation":[{"name":"Princeton University , , , ,","place":["Princeton, New Jersey, United States, 08540"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6765-2933","authenticated-orcid":true,"given":"Rodney D.","family":"Priestley","sequence":"additional","affiliation":[{"name":"Princeton University , , , ,","place":["Princeton, New Jersey, United States, 08540"]},{"name":"Princeton University , , , ,","place":["Princeton, New Jersey, United States, 08540"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5819-9233","authenticated-orcid":true,"given":"Emily C.","family":"Davidson","sequence":"additional","affiliation":[{"name":"Princeton University , , , ,","place":["Princeton, New Jersey, United States, 08540"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7420-4474","authenticated-orcid":true,"given":"Michael A.","family":"Webb","sequence":"additional","affiliation":[{"name":"Princeton University , , , ,","place":["Princeton, New Jersey, United States, 08540"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,10]]},"reference":[{"key":"2026072810124235600_cit1","doi-asserted-by":"publisher","first-page":"2694","DOI":"10.1021\/cr400169m","article-title":"Chemical and Physical\nPathways for the Preparation of Superoleophobic Surfaces and Related\nWetting Theories","volume":"114","author":"Bellanger","year":"2014","journal-title":"Chem. Rev."},{"key":"2026072810124235600_cit2","doi-asserted-by":"publisher","first-page":"273","DOI":"10.1016\/j.mattod.2015.01.001","article-title":"Superhydrophobic and\nsuperoleophobic properties in\nnature","volume":"18","author":"Darmanin","year":"2015","journal-title":"Mater. Today"},{"key":"2026072810124235600_cit3","doi-asserted-by":"publisher","first-page":"3759","DOI":"10.1039\/C6TA10474F","article-title":"Special oleophobic\nand hydrophilic surfaces: approaches, mechanisms,\nand applications","volume":"5","author":"Wang","year":"2017","journal-title":"Journal of Materials Chemistry\nA"},{"key":"2026072810124235600_cit4","doi-asserted-by":"publisher","first-page":"4168","DOI":"10.1039\/C6CS00751A","article-title":"Superoleophobic\nsurfaces","volume":"46","author":"Yong","year":"2017","journal-title":"Chem. Soc. Rev."},{"key":"2026072810124235600_cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfin.2019.100340","article-title":"Review of\nsuperoleophobic surfaces: Evaluation, fabrication methods, and industrial\napplications","volume":"17","author":"Ghaffari","year":"2019","journal-title":"Surfaces and Interfaces"},{"key":"2026072810124235600_cit6","doi-asserted-by":"publisher","first-page":"5172","DOI":"10.1021\/acsomega.4c08269","article-title":"Surface Repellency\nbeyond Hydrophobicity: A Review on the Latest Innovations in Superomniphobic\nSurfaces","volume":"10","author":"Lai","year":"2025","journal-title":"ACS Omega"},{"key":"2026072810124235600_cit7","doi-asserted-by":"publisher","first-page":"4570","DOI":"10.1021\/jp984327m","article-title":"Hydrophobicity\nat Small and Large\nLength Scales","volume":"103","author":"Lum","year":"1999","journal-title":"J. Phys. Chem. B"},{"key":"2026072810124235600_cit8","doi-asserted-by":"publisher","first-page":"1203","DOI":"10.1002\/polb.22286","article-title":"The superhydrophobicity\nof polymer\nsurfaces: Recent developments","volume":"49","author":"Shirtcliffe","year":"2011","journal-title":"J. Polym. Sci.,\nPart B: Polym. Phys."},{"key":"2026072810124235600_cit9","doi-asserted-by":"publisher","DOI":"10.1177\/18479804211062316","article-title":"New insights\ninto hydrophobicity at nanostructured surfaces: Experiments and computational\nmodels","volume":"12","author":"Macko","year":"2022","journal-title":"Nanomateri. Nanotechnol."},{"key":"2026072810124235600_cit10","doi-asserted-by":"publisher","first-page":"2965","DOI":"10.1016\/j.apsusc.2010.10.101","article-title":"Quantitative test method\nfor evaluation of anti-fingerprint property of coated surfaces","volume":"257","author":"Wu","year":"2011","journal-title":"Appl. Surf. Sci."},{"key":"2026072810124235600_cit11","doi-asserted-by":"publisher","first-page":"85","DOI":"10.1080\/02670844.2016.1258449","article-title":"Anti-fingerprint\nproperties\nof engineering surfaces: a review","volume":"34","author":"Belhadjamor","year":"2018","journal-title":"Surface Engineering"},{"key":"2026072810124235600_cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2022.153706","article-title":"Mechanically\nrobust anti-fingerprint\ncoating on polycarbonate substrate","volume":"597","author":"Sun","year":"2022","journal-title":"Appl. Surf.\nSci."},{"key":"2026072810124235600_cit13","doi-asserted-by":"publisher","first-page":"871","DOI":"10.1039\/C7TA10045K","article-title":"Efficient removal of\naerosol oil-mists using superoleophobic filters","volume":"6","author":"Wei","year":"2018","journal-title":"Journal of Materials Chemistry A"},{"key":"2026072810124235600_cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.seppur.2020.118255","article-title":"Oleophilic\nand oleophobic media combinations\n\u2013 Influence on oil mist filter operating performance","volume":"261","author":"Penner","year":"2021","journal-title":"Sep. Purif. Technol."},{"key":"2026072810124235600_cit15","doi-asserted-by":"publisher","first-page":"2935","DOI":"10.1039\/C7TA10739K","article-title":"Novel dual superlyophobic materials\nin water\u2013oil\nsystems: under oil magneto-fluid transportation and oil\u2013water\nseparation","volume":"6","author":"Xu","year":"2018","journal-title":"Journal of Materials Chemistry A"},{"key":"2026072810124235600_cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.jenvman.2021.112565","article-title":"Superwetting materials\nfor hydrophilic-oleophobic membrane in oily wastewater treatment","volume":"290","author":"Wan Ikhsan","year":"2021","journal-title":"Journal of Environmental Management"},{"key":"2026072810124235600_cit17","doi-asserted-by":"publisher","first-page":"4270","DOI":"10.1002\/adfm.201100775","article-title":"Superoleophobic Surfaces with Controllable\nOil Adhesion and Their Application in Oil Transportation","volume":"21","author":"Yao","year":"2011","journal-title":"Adv. Funct. Mater."},{"key":"2026072810124235600_cit18","doi-asserted-by":"publisher","first-page":"4179","DOI":"10.1002\/adma.201400310","article-title":"Controlling Wetting and Self-Assembly\nDynamics by Tailored Hydrophobic and Oleophobic Surfaces","volume":"26","author":"Miele","year":"2014","journal-title":"Adv. Mater."},{"key":"2026072810124235600_cit19","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1600148","article-title":"Oil droplet self-transportation on oleophobic surfaces","volume":"2","author":"Li","year":"2016","journal-title":"Sci. Adv."},{"key":"2026072810124235600_cit20","doi-asserted-by":"publisher","first-page":"22684","DOI":"10.1021\/acsami.3c01454","article-title":"Bioinspired Underwater Superoleophilic Two-Dimensional\nSurface with Asymmetric Oleophobic Barriers for Unidirectional and\nLong-Distance Oil Transport","volume":"15","author":"Guo","year":"2023","journal-title":"ACS Appl. Mater.\nInterfaces"},{"key":"2026072810124235600_cit21","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1016\/j.jcis.2018.04.091","article-title":"Wetting dynamics\nof polydimethylsiloxane mixtures on a poly(ethylene terephthalate)\nfiber","volume":"525","author":"Zhang","year":"2018","journal-title":"J. Colloid Interface Sci."},{"key":"2026072810124235600_cit22","doi-asserted-by":"publisher","first-page":"499","DOI":"10.1016\/j.jcis.2018.10.082","article-title":"Capillary\nrise of polydimethylsiloxane around a poly(ethylene terephthalate)\nfiber versus viscosity: Existence of a sharp transition in the dynamic\nwetting behavior","volume":"536","author":"Zhang","year":"2019","journal-title":"J. Colloid Interface Sci."},{"key":"2026072810124235600_cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.cis.2023.102861","article-title":"Dynamic wetting of various liquids:\nTheoretical models, experiments, simulations and applications","volume":"313","author":"Zhang","year":"2023","journal-title":"Adv. Colloid Interface Sci."},{"key":"2026072810124235600_cit24","doi-asserted-by":"publisher","first-page":"1111","DOI":"10.1021\/acs.macromol.2c02530","article-title":"Reactive Spreading Dynamics of Molten\nPolymer Liquids","volume":"56","author":"Zhang","year":"2023","journal-title":"Macromolecules"},{"key":"2026072810124235600_cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcis.2025.139291","article-title":"Forced wetting of polymer\nliquids: The role of chain entanglements on the contact-line friction","volume":"703","author":"Long","year":"2026","journal-title":"J. Colloid Interface Sci."},{"key":"2026072810124235600_cit26","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1038\/s41570-022-00455-w","article-title":"Omniphobic liquid-like\nsurfaces","volume":"7","author":"Chen","year":"2023","journal-title":"Nat. Rev. Chem."},{"key":"2026072810124235600_cit27","doi-asserted-by":"publisher","first-page":"8020","DOI":"10.1021\/acsnano.4c15843","article-title":"Molecular\nOrigin of Slippery Behavior in Tethered Liquid Layers","volume":"19","author":"Rasera","year":"2025","journal-title":"ACS Nano"},{"key":"2026072810124235600_cit28","doi-asserted-by":"publisher","DOI":"10.1016\/j.progpolymsci.2025.101933","article-title":"Self-lubricated,\nliquid-like omniphobic polymer brushes: Advances and strategies for\nenhanced fluid and solid control","volume":"162","author":"Ghasemlou","year":"2025","journal-title":"Prog. Polym.\nSci."},{"key":"2026072810124235600_cit29","doi-asserted-by":"publisher","first-page":"7564","DOI":"10.3390\/molecules28227564","article-title":"Fluoropolymers\nas Unique and Irreplaceable Materials: Challenges and Future Trends\nin These Specific Per or Poly-Fluoroalkyl Substances","volume":"28","author":"Ame\u0301duri","year":"2023","journal-title":"Molecules"},{"key":"2026072810124235600_cit30","doi-asserted-by":"publisher","first-page":"496","DOI":"10.3390\/app2020496","article-title":"Overview of\nthe Development of the Fluoropolymer Industry","volume":"2","author":"Teng","year":"2012","journal-title":"Applied Sciences"},{"key":"2026072810124235600_cit31","doi-asserted-by":"publisher","first-page":"2345","DOI":"10.1039\/D0EM00291G","article-title":"An overview of the uses of per- and polyfluoroalkyl substances (PFAS)","volume":"22","author":"Glu\u0308ge","year":"2020","journal-title":"Environmental Science: Processes & Impacts"},{"key":"2026072810124235600_cit32","doi-asserted-by":"publisher","first-page":"353","DOI":"10.1002\/ajim.23362","article-title":"Historical\nand current usage of per- and polyfluoroalkyl substances (PFAS): A\nliterature review","volume":"66","author":"Gaines","year":"2023","journal-title":"American Journal of Industrial\nMedicine"},{"key":"2026072810124235600_cit33","doi-asserted-by":"publisher","first-page":"2508","DOI":"10.1021\/acs.est.6b04806","article-title":"A Never-Ending Story\nof Per- and Polyfluoroalkyl Substances (PFASs)?","volume":"51","author":"Wang","year":"2017","journal-title":"Environ. Sci. Technol."},{"key":"2026072810124235600_cit34","doi-asserted-by":"publisher","first-page":"316","DOI":"10.1002\/ieam.4035","article-title":"A critical\nreview of the application of polymer of low concern and regulatory\ncriteria to fluoropolymers","volume":"14","author":"Henry","year":"2018","journal-title":"Integrated Environmental\nAssessment and Management"},{"key":"2026072810124235600_cit35","doi-asserted-by":"publisher","DOI":"10.1016\/j.eti.2020.100915","article-title":"Per- and poly-fluoroalkyl substances (PFAS): Current status and research\nneeds","volume":"19","author":"Naidu","year":"2020","journal-title":"Environmental Technology & Innovation"},{"key":"2026072810124235600_cit36","doi-asserted-by":"publisher","first-page":"326","DOI":"10.1002\/ieam.4646","article-title":"A critical review of\nthe application of polymer of low concern regulatory\ncriteria to fluoropolymers II: Fluoroplastics and fluoroelastomers","volume":"19","author":"Korzeniowski","year":"2023","journal-title":"Integrated Environmental Assessment and Management"},{"key":"2026072810124235600_cit37","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemosphere.2021.130977","article-title":"Per-, poly-fluoroalkyl\nsubstances (PFASs) pollution in benthic riverine ecosystem: Integrating\nmicrobial community coalescence and biogeochemistry with sediment\ndistribution","volume":"281","author":"Wu","year":"2021","journal-title":"Chemosphere"},{"key":"2026072810124235600_cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.jece.2021.105784","article-title":"Remediation\nof water from per-\/poly-fluoroalkyl\nsubstances (PFAS) \u2013 Challenges and perspectives","volume":"9","author":"Garg","year":"2021","journal-title":"Journal of Environmental Chemical Engineering"},{"key":"2026072810124235600_cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.scitotenv.2024.170127","article-title":"Per- and polyfluoroalkyl\nsubstances (PFASs) in Chinese surface water: Temporal trends and geographical\ndistribution","volume":"915","author":"Wang","year":"2024","journal-title":"Science of The Total Environment"},{"key":"2026072810124235600_cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.envpol.2022.119078","article-title":"Per-, poly-fluoroalkyl\nsubstances\n(PFASs) and planktonic microbiomes: Identification of biotic and abiotic\nregulations in community coalescence and food webs","volume":"302","author":"Wu","year":"2022","journal-title":"Environ. Pollut."},{"key":"2026072810124235600_cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.envpol.2022.120266","article-title":"Removal of Per-,\nPoly-fluoroalkyl substances (PFASs)\nand multi-biosphere community dynamics in a bacteria-algae symbiotic\naquatic ecosystem","volume":"314","author":"Wu","year":"2022","journal-title":"Environ. Pollut."},{"key":"2026072810124235600_cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.watres.2024.121878","article-title":"The bioaccumulation\nand ecotoxicity\nof co-exposure of per(poly)fluoroalkyl substances and polystyrene\nmicroplastics to Eichhornia crassipes","volume":"260","author":"Chen","year":"2024","journal-title":"Water\nRes."},{"key":"2026072810124235600_cit43","doi-asserted-by":"publisher","first-page":"1300","DOI":"10.1039\/D0EW00045K","article-title":"Landfill leachate\ncontributes per-\/poly-fluoroalkyl substances (PFAS) and pharmaceuticals\nto municipal wastewater","volume":"6","author":"Masoner","year":"2020","journal-title":"Environmental Science:\nWater Research & Technology"},{"key":"2026072810124235600_cit44","doi-asserted-by":"publisher","DOI":"10.1016\/j.jwpe.2020.101683","article-title":"A review on the sources, occurrence\nand health risks of per-\/poly-fluoroalkyl substances (PFAS) arising\nfrom the manufacture and disposal of electric and electronic products","volume":"38","author":"Garg","year":"2020","journal-title":"Journal of Water Process Engineering"},{"key":"2026072810124235600_cit45","doi-asserted-by":"publisher","first-page":"564","DOI":"10.1002\/etc.4869","article-title":"Assessing\nthe Ecological Risks of\nPer- and Polyfluoroalkyl Substances: Current State-of-the Science\nand a Proposed Path Forward","volume":"40","author":"Ankley","year":"2020","journal-title":"Environ. Toxicol.\nChem."},{"key":"2026072810124235600_cit46","doi-asserted-by":"publisher","first-page":"14651","DOI":"10.1039\/C5TA03520A","article-title":"Fabrication\nof oleophobic paper with\ntunable hydrophilicity by treatment with non-fluorinated chemicals","volume":"3","author":"Tang","year":"2015","journal-title":"Journal of Materials Chemistry A"},{"key":"2026072810124235600_cit47","doi-asserted-by":"publisher","DOI":"10.1016\/j.porgcoat.2023.107726","article-title":"Non-fluorine\noil repellency: To what extent can it substitute perfluoroalkyl substances?","volume":"183","author":"Cheng","year":"2023","journal-title":"Prog. Org. Coat."},{"key":"2026072810124235600_cit48","doi-asserted-by":"publisher","first-page":"15716","DOI":"10.1039\/D4TA01659A","article-title":"Sustainable\ndesign of non-fluorinated yet oleophobic fibrous surfaces","volume":"12","author":"Shabanian","year":"2024","journal-title":"Journal of Materials Chemistry A"},{"key":"2026072810124235600_cit49","doi-asserted-by":"publisher","first-page":"149a","DOI":"10.1016\/j.bpj.2023.11.1025","article-title":"Molecular dynamics\nsimulations of PFAS\u2500investigating alternative solutions in\noleophobicity and hydrophobicity","volume":"123","author":"Ratnasinghe","year":"2024","journal-title":"Biophys. J."},{"key":"2026072810124235600_cit50","doi-asserted-by":"publisher","first-page":"69","DOI":"10.1126\/science.ads4702","article-title":"Fluorine-free strongly\ndipolar polymers exhibit tunable ferroelectricity","volume":"389","author":"Huang","year":"2025","journal-title":"Science"},{"key":"2026072810124235600_cit51","doi-asserted-by":"publisher","first-page":"988","DOI":"10.1021\/ie50320a024","article-title":"Resistance\nof solid surfaces to wetting by water","volume":"28","author":"Wenzel","year":"1936","journal-title":"Industrial\n& Engineering Chemistry"},{"key":"2026072810124235600_cit52","doi-asserted-by":"publisher","first-page":"546","DOI":"10.1039\/tf9444000546","article-title":"Wettability of porous surfaces","volume":"40","author":"Cassie","year":"1944","journal-title":"Trans. Faraday Soc."},{"key":"2026072810124235600_cit53","doi-asserted-by":"publisher","first-page":"4049","DOI":"10.1002\/adma.200800651","article-title":"Biomimetic Artificial Surfaces Quantitatively\nReproduce the Water Repellency of a Lotus Leaf","volume":"20","author":"Zorba","year":"2008","journal-title":"Adv. Mater."},{"key":"2026072810124235600_cit54","doi-asserted-by":"publisher","first-page":"5948","DOI":"10.1039\/c1sm05452j","article-title":"Janus interface\nmaterials: superhydrophobic air\/solid interface and superoleophobic\nwater\/solid interface inspired by a lotus leaf","volume":"7","author":"Cheng","year":"2011","journal-title":"Soft Matter"},{"key":"2026072810124235600_cit55","doi-asserted-by":"publisher","first-page":"7355","DOI":"10.1021\/acs.langmuir.5b00670","article-title":"Theoretical Explanation of the Lotus\nEffect: Superhydrophobic Property Changes by Removal of Nanostructures\nfrom the Surface of a Lotus Leaf","volume":"31","author":"Yamamoto","year":"2015","journal-title":"Langmuir"},{"key":"2026072810124235600_cit56","doi-asserted-by":"publisher","first-page":"995","DOI":"10.1073\/pnas.1011033108","article-title":"Bacterial\nbiofilm shows persistent resistance to liquid wetting and gas penetration","volume":"108","author":"Epstein","year":"2011","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2026072810124235600_cit57","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0025105","article-title":"Smart Skin Patterns\nProtect Springtails","volume":"6","author":"Helbig","year":"2011","journal-title":"PLoS One"},{"key":"2026072810124235600_cit58","doi-asserted-by":"publisher","first-page":"1100","DOI":"10.1021\/la304179b","article-title":"Wetting Resistance\nat Its Topographical\nLimit: The Benefit of Mushroom and Serif T Structures","volume":"29","author":"Hensel","year":"2013","journal-title":"Langmuir"},{"key":"2026072810124235600_cit59","doi-asserted-by":"publisher","first-page":"17242","DOI":"10.1021\/la103462z","article-title":"Engineering Sticky Superomniphobic Surfaces on Transparent and Flexible\nPDMS Substrate","volume":"26","author":"Dufour","year":"2010","journal-title":"Langmuir"},{"key":"2026072810124235600_cit60","doi-asserted-by":"publisher","first-page":"5927","DOI":"10.1021\/la104872q","article-title":"Fabrication,\nSurface Properties,\nand Origin of Superoleophobicity for a Model Textured Surface","volume":"27","author":"Zhao","year":"2011","journal-title":"Langmuir"},{"key":"2026072810124235600_cit61","doi-asserted-by":"publisher","first-page":"6952","DOI":"10.1039\/C4TA00672K","article-title":"Engineering superlyophobic surfaces on curable materials\nbased on facile and inexpensive microfabrication","volume":"2","author":"Yuan","year":"2014","journal-title":"J. Mater. Chem. A"},{"key":"2026072810124235600_cit62","doi-asserted-by":"publisher","first-page":"20773","DOI":"10.1063\/5.0040990","article-title":"Femtosecond laser-induced shape memory polymer micropillar with tunable\nwettability and reversible adhesion for underwater oil droplet lossless\ntransfer","volume":"118","author":"Jiao","year":"2021","journal-title":"Appl. Phys. Lett."},{"key":"2026072810124235600_cit63","doi-asserted-by":"publisher","first-page":"13815","DOI":"10.1021\/acssuschemeng.9b01774","article-title":"Efficient Oil\/Water Separation by Zwitterionic Poly(sulfobetaine\nmethacrylate)@Cu(OH)2 Nanoneedle Array-Coated Copper Meshes with Superwetting\nand Antifouling Properties","volume":"7","author":"He","year":"2019","journal-title":"ACS Sustainable\nChem. Eng."},{"key":"2026072810124235600_cit64","doi-asserted-by":"publisher","first-page":"7449","DOI":"10.1021\/acs.langmuir.1c00838","article-title":"ZnO Nanoneedle-Modified\nPEEK Fiber Felt for Improving Anti-fouling Performance of Oil\/Water\nSeparation","volume":"37","author":"Wang","year":"2021","journal-title":"Langmuir"},{"key":"2026072810124235600_cit65","doi-asserted-by":"publisher","first-page":"2414","DOI":"10.1021\/acsaenm.4c00483","article-title":"Fish-Scale-Inspired\nUnderwater Superoleophobic Nanosurface\nfor Efficient Oil\u2013Water Separation and Manipulation","volume":"2","author":"Bhat","year":"2024","journal-title":"ACS Applied Engineering Materials"},{"key":"2026072810124235600_cit66","doi-asserted-by":"publisher","first-page":"2422","DOI":"10.1039\/c1nj20401g","article-title":"Superoleophobic textured aluminum\nsurfaces","volume":"35","author":"Yang","year":"2011","journal-title":"New J. Chem."},{"key":"2026072810124235600_cit67","doi-asserted-by":"publisher","first-page":"14227","DOI":"10.1039\/C4RA00524D","article-title":"Fabrication\nof superoleophobic surfaces with controllable liquid adhesion from\npolyelectrolyte multilayer film","volume":"4","author":"Yang","year":"2014","journal-title":"RSC Adv."},{"key":"2026072810124235600_cit68","doi-asserted-by":"publisher","DOI":"10.1016\/j.matlet.2022.131938","article-title":"Studies on contact\nangle measurements in superoleophobic\naluminum hydroxide nanoflakes","volume":"315","author":"Rakshita","year":"2022","journal-title":"Mater. Lett."},{"key":"2026072810124235600_cit69","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfin.2025.107912","article-title":"Cellular-like\nCoCeAl nanoflakes coated nickel foam with superhydrophilicity\/underwater\nsuperoleophobicity properties for highly efficient oil\/water separation","volume":"76","author":"Bai","year":"2025","journal-title":"Surfaces and Interfaces"},{"key":"2026072810124235600_cit70","doi-asserted-by":"publisher","first-page":"1618","DOI":"10.1126\/science.1148326","article-title":"Designing\nSuperoleophobic\nSurfaces","volume":"318","author":"Tuteja","year":"2007","journal-title":"Science"},{"key":"2026072810124235600_cit71","doi-asserted-by":"publisher","first-page":"1209","DOI":"10.1002\/polb.23115","article-title":"Recent developments\nin polymeric superoleophobic surfaces","volume":"50","author":"Xue","year":"2012","journal-title":"J. Polym.\nSci., Part B: Polym. Phys."},{"key":"2026072810124235600_cit72","doi-asserted-by":"publisher","first-page":"673","DOI":"10.1002\/adma.201003129","article-title":"Mechanically Durable Superhydrophobic\nSurfaces","volume":"23","author":"Verho","year":"2011","journal-title":"Adv. Mater."},{"key":"2026072810124235600_cit73","doi-asserted-by":"publisher","first-page":"20999","DOI":"10.1039\/C5TA05333A","article-title":"Creating robust superamphiphobic\ncoatings for both hard and soft materials","volume":"3","author":"Chen","year":"2015","journal-title":"Journal\nof Materials Chemistry A"},{"key":"2026072810124235600_cit74","doi-asserted-by":"publisher","DOI":"10.1021\/acs.langmuir.9b01507","article-title":"Durable Self-Cleaning\nSurfaces with Superhydrophobic and Highly Oleophobic Properties","author":"Peng","year":"2019","journal-title":"Langmuir"},{"key":"2026072810124235600_cit75","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1146\/annurev.matsci.38.060407.130339","article-title":"Wetting and Molecular Dynamics Simulations\nof Simple Liquids","volume":"38","author":"De Coninck","year":"2008","journal-title":"Annu. Rev. Mater. Res."},{"key":"2026072810124235600_cit76","doi-asserted-by":"publisher","first-page":"76","DOI":"10.1016\/j.memsci.2018.01.027","article-title":"Understanding\nmembrane pore-wetting in the membrane\ndistillation of oil emulsions via molecular dynamics simulations","volume":"551","author":"Veliog\u0306lu","year":"2018","journal-title":"J. Membr. Sci."},{"key":"2026072810124235600_cit77","doi-asserted-by":"publisher","first-page":"24977","DOI":"10.1021\/acs.jpcc.8b05784","article-title":"Microscopic Mechanisms\nfor the Dynamic\nWetting of a Heavy Oil Mixture on a Rough Silica Surface","volume":"122","author":"Meng","year":"2018","journal-title":"J. Phys. Chem. C"},{"key":"2026072810124235600_cit78","doi-asserted-by":"publisher","first-page":"16377","DOI":"10.1021\/acs.langmuir.9b02603","article-title":"Droplet Morphology and Mobility on\nLubricant-Impregnated Surfaces: A Molecular Dynamics Study","volume":"35","author":"Guo","year":"2019","journal-title":"Langmuir"},{"key":"2026072810124235600_cit79","doi-asserted-by":"publisher","first-page":"7019","DOI":"10.1021\/acs.energyfuels.0c00996","article-title":"Molecular\nDynamics\nStudy on the Adsorption of Heavy Oil Drops on a Silica Surface with\nDifferent Hydrophobicity","volume":"34","author":"Ji","year":"2020","journal-title":"Energy Fuels"},{"key":"2026072810124235600_cit80","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2021.139161","article-title":"Molecular\ndynamics simulation on wetting behaviors of n-octane and water droplets\non polytetrafluoroethylene surfaces","volume":"785","author":"Zhao","year":"2021","journal-title":"Chem. Phys.\nLett."},{"key":"2026072810124235600_cit81","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2020.148916","article-title":"On the role of the\namphiphobic surface properties in droplet wetting behaviors via molecular\ndynamics simulation","volume":"544","author":"Dong","year":"2021","journal-title":"Appl. Surf. Sci."},{"key":"2026072810124235600_cit82","doi-asserted-by":"publisher","first-page":"5115","DOI":"10.1021\/acs.jpcb.3c00616","article-title":"Molecular Dynamics Investigation\nof Nanoscale Hydrophobicity of Polymer Surfaces: What Makes Water\nWet?","volume":"127","author":"Zhang","year":"2023","journal-title":"J. Phys. Chem. B"},{"key":"2026072810124235600_cit83","doi-asserted-by":"publisher","first-page":"698","DOI":"10.1016\/j.chempr.2023.11.006","article-title":"A butadiene-derived\nsemicrystalline polyolefin with two-tiered chemical recyclability","volume":"10","author":"Nie","year":"2024","journal-title":"Chem."},{"key":"2026072810124235600_cit84","volume-title":"Blender - a 3D modelling\nand rendering package","author":"Community","year":"2025"},{"key":"2026072810124235600_cit85","doi-asserted-by":"publisher","DOI":"10.1088\/0965-0393\/18\/1\/015012","article-title":"Visualization\nand analysis of atomistic simulation data with OVITO\u2013the Open\nVisualization Tool","volume":"18","author":"Stukowski","year":"2010","journal-title":"Modell. Simul. Mater. Sci.\nEng."},{"key":"2026072810124235600_cit86","doi-asserted-by":"publisher","first-page":"119","DOI":"10.1007\/s11340-007-9075-3","article-title":"In-situ\nMeasurement of Crystalline Lattice Strains in Polytetrafluoroethylene","volume":"48","author":"Brown","year":"2008","journal-title":"Experimental Mechanics"},{"key":"2026072810124235600_cit87","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1002\/pol.1970.160080205","article-title":"Lamellar and interlamellar structure\nin melt-crystallized\npolyethylene. I. Degree of crystallinity, atomic positions, particle\nsize, and lattice disorder of the first and second kinds. Journal of Polymer Science Part A-2: Polymer","volume":"8","author":"Kavesh","year":"1970","journal-title":"Physics"},{"key":"2026072810124235600_cit88","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1021\/ma60032a017","article-title":"Crystal Structure of\nPoly (vinyl\nchloride) Single Crystals","volume":"6","author":"Wilkes","year":"1973","journal-title":"Macromolecules"},{"key":"2026072810124235600_cit89","doi-asserted-by":"publisher","first-page":"7239","DOI":"10.1016\/j.polymer.2004.08.027","article-title":"Transcrystallinity\nin aramid and carbon fiber reinforced nylon 66: Determining the lamellar\norientation by synchrotron X-ray micro diffraction","volume":"45","author":"Feldman","year":"2004","journal-title":"Polymer"},{"key":"2026072810124235600_cit90","doi-asserted-by":"publisher","first-page":"929","DOI":"10.1038\/161929a0","article-title":"Crystal\nStructure of Polyvinyl Alcohol","volume":"161","author":"BUNN","year":"1948","journal-title":"Nature"},{"key":"2026072810124235600_cit91","doi-asserted-by":"publisher","first-page":"4295","DOI":"10.1016\/S0032-3861(97)10296-8","article-title":"Crystallinity in\npoly(vinyl alcohol). 1. An X-ray diffraction\nstudy of atactic PVOH","volume":"39","author":"Assender","year":"1998","journal-title":"Polymer"},{"key":"2026072810124235600_cit92","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2021.108171","article-title":"LAMMPS\n- a flexible simulation tool for particle-based materials modeling\nat the atomic, meso, and continuum scales","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput.\nPhys. Commun."},{"key":"2026072810124235600_cit93","doi-asserted-by":"publisher","first-page":"1459","DOI":"10.1021\/ct200908r","article-title":"Optimization\nof the OPLS-AA force\nfield for long hydrocarbons","volume":"8","author":"Siu","year":"2012","journal-title":"J. Chem. Theory\nComput."},{"key":"2026072810124235600_cit94","doi-asserted-by":"publisher","first-page":"15287","DOI":"10.1021\/acs.jpcb.5b08569","article-title":"Extension of the LOPLS-AA Force Field\nfor Alcohols, Esters, and Monoolein Bilayers and its Validation by\nNeutron Scattering Experiments","volume":"119","author":"Pluhackova","year":"2015","journal-title":"J. Phys. Chem.\nB"},{"key":"2026072810124235600_cit95","doi-asserted-by":"publisher","first-page":"11225","DOI":"10.1021\/ja9621760","article-title":"Development and Testing of the OPLS\nAll-Atom Force Field on Conformational Energetics and Properties of\nOrganic Liquids","volume":"118","author":"Jorgensen","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"2026072810124235600_cit96","doi-asserted-by":"publisher","first-page":"5013","DOI":"10.1021\/acs.jcim.1c00491","article-title":"Topology\nAutomated Force-Field Interactions (TAFFI): A Framework for Developing\nTransferable Force Fields","volume":"61","author":"Seo","year":"2021","journal-title":"J. Chem. Inf. Model."},{"key":"2026072810124235600_cit97","doi-asserted-by":"publisher","first-page":"11596","DOI":"10.1021\/acs.chemmater.4c02576","article-title":"Rotator\nPhases in Chemically Recyclable Oligocyclobutanes","volume":"36","author":"Zhang","year":"2024","journal-title":"Chem. Mater."},{"key":"2026072810124235600_cit98","doi-asserted-by":"publisher","first-page":"540","DOI":"10.1201\/9781439822050","volume-title":"Computer simulation\nusing particles","author":"Hockney","year":"1988"},{"key":"2026072810124235600_cit99","doi-asserted-by":"publisher","first-page":"3155","DOI":"10.1063\/1.479595","article-title":"Ewald summation for systems with slab geometry","volume":"111","author":"Yeh","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2026072810124235600_cit100","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","article-title":"Canonical\ndynamics: Equilibrium phase-space distributions","volume":"31","author":"Hoover","year":"1985","journal-title":"Phys. Rev. A"},{"key":"2026072810124235600_cit101","doi-asserted-by":"publisher","first-page":"2616","DOI":"10.1038\/s41467-024-46932-2","article-title":"Thermodynamic driving\nforces in contact electrification between polymeric materials","volume":"15","author":"Zhang","year":"2024","journal-title":"Nat. Commun."},{"key":"2026072810124235600_cit102","doi-asserted-by":"publisher","first-page":"265","DOI":"10.1007\/s10955-011-0269-9","article-title":"Quantifying\nDensity Fluctuations in Volumes of All Shapes and Sizes Using Indirect\nUmbrella Sampling","volume":"145","author":"Patel","year":"2011","journal-title":"J. Stat. Phys."},{"key":"2026072810124235600_cit103","doi-asserted-by":"publisher","first-page":"604","DOI":"10.1016\/j.cpc.2013.09.018","article-title":"PLUMED 2: New feathers for an old\nbird","volume":"185","author":"Tribello","year":"2014","journal-title":"Computer physics communications"},{"key":"2026072810124235600_cit104","doi-asserted-by":"publisher","first-page":"706","DOI":"10.1021\/acs.jctc.5b01037","article-title":"Sparse\nsampling of water density\nfluctuations in interfacial environments","volume":"12","author":"Xi","year":"2016","journal-title":"J.\nChem. Theory Comput."},{"key":"2026072810124235600_cit105","doi-asserted-by":"publisher","first-page":"368","DOI":"10.1002\/(SICI)1522-2594(200003)43:3&lt;368::AID-MRM8&gt;3.0.CO;2-B","article-title":"Test liquids\nfor quantitative MRI measurements of self-diffusion coefficient in\nvivo","volume":"43","author":"Tofts","year":"2000","journal-title":"Magn. Reson. Med."},{"key":"2026072810124235600_cit106","doi-asserted-by":"publisher","first-page":"22","DOI":"10.1109\/eidwt.2011.13","article-title":"PoLyInfo:\nPolymer Database\nfor Polymeric Materials Design","volume-title":"International\nConference on Emerging Intelligent Data and Web Technologies","author":"Otsuka","year":"2011"},{"key":"2026072810124235600_cit107","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1680\/jsuin.17.00002","article-title":"Contact angles and wettability: Towards common and\naccurate terminology","volume":"5","author":"Marmur","year":"2017","journal-title":"Surf. Innov."},{"key":"2026072810124235600_cit108","doi-asserted-by":"publisher","first-page":"12","DOI":"10.1140\/epje\/i2016-16012-y","article-title":"Wetting of polymers by their solvents","volume":"39","author":"Lequeux","year":"2016","journal-title":"Eur. Phys. J. E"},{"key":"2026072810124235600_cit109","doi-asserted-by":"publisher","first-page":"1368","DOI":"10.1039\/D0SM00156B","article-title":"The role of entropy\nin wetting of polymer brushes","volume":"17","author":"Mensink","year":"2021","journal-title":"Soft Matter"},{"key":"2026072810124235600_cit110","doi-asserted-by":"publisher","first-page":"173","DOI":"10.1016\/0095-8522(65)90006-1","article-title":"The temperature\ndependence of wettability:\nHexadecane on a fluoropolymer","volume":"20","author":"Johnson","year":"1965","journal-title":"Journal of Colloid\nScience"},{"key":"2026072810124235600_cit111","doi-asserted-by":"publisher","first-page":"574","DOI":"10.1016\/j.jcis.2009.11.055","article-title":"Hysteresis\nduring contact angles measurement","volume":"343","author":"Diaz","year":"2010","journal-title":"J. Colloid\nInterface Sci."},{"key":"2026072810124235600_cit112","doi-asserted-by":"publisher","first-page":"238","DOI":"10.1016\/0021-9797(80)90514-7","article-title":"A study of the primary cause of contact\nangle hysteresis on some polymeric solids","volume":"78","author":"Penn","year":"1980","journal-title":"J.\nColloid Interface Sci."},{"key":"2026072810124235600_cit113","doi-asserted-by":"publisher","first-page":"361","DOI":"10.1039\/a908926h","article-title":"Contact angles of\nsurfactant solutions\nin oil solvents on low energy solid surfaces","volume":"2","author":"Fletcher","year":"2000","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026072810124235600_cit114","doi-asserted-by":"publisher","first-page":"1708","DOI":"10.1021\/la0011230","article-title":"On the Surface\nProperties of Hyperbranched Polymers","volume":"17","author":"Mackay","year":"2001","journal-title":"Langmuir"},{"key":"2026072810124235600_cit115","doi-asserted-by":"publisher","first-page":"130","DOI":"10.1016\/j.colsurfa.2018.02.052","article-title":"Fabrication of bioinspired\nsuperliquiphobic\nsynthetic leather with self-cleaning and low adhesion","volume":"545","author":"Gurera","year":"2018","journal-title":"Colloids Surf., A"},{"key":"2026072810124235600_cit116","doi-asserted-by":"publisher","first-page":"7212","DOI":"10.1021\/la301033h","article-title":"Wettability\nand Antifouling Behavior on the Surfaces of Superhydrophilic Polymer\nBrushes","volume":"28","author":"Kobayashi","year":"2012","journal-title":"Langmuir"},{"key":"2026072810124235600_cit117","doi-asserted-by":"publisher","first-page":"462","DOI":"10.1021\/ma60016a017","article-title":"Wettability and\nMultiple Attenuated\nInternal Reflection Infrared Spectroscopy of Solvent-Cast Thin Films\nof Polyamides","volume":"3","author":"Baier","year":"1970","journal-title":"Macromolecules"},{"key":"2026072810124235600_cit118","volume-title":"The collected works\nof JW Gibbs","author":"Gibbs","year":"1928"},{"key":"2026072810124235600_cit119","doi-asserted-by":"publisher","DOI":"10.1063\/1.3546008","article-title":"Origin of line tension\nfor a Lennard-Jones\nnanodroplet","volume":"23","author":"Weijs","year":"2011","journal-title":"Phys. Fluids"},{"key":"2026072810124235600_cit120","doi-asserted-by":"publisher","DOI":"10.1063\/1.4990741","article-title":"Going beyond the standard line tension:\nSize-dependent\ncontact angles of water nanodroplets","volume":"147","author":"Kanduc\u030c","year":"2017","journal-title":"J. Chem.\nPhys."}],"container-title":["Macromolecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.macromol.6c00947","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/mamobx\/article-pdf\/59\/14\/8465\/65876736\/acs.macromol.6c00947.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/mamobx\/article-pdf\/59\/14\/8465\/65876736\/acs.macromol.6c00947.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,28]],"date-time":"2026-07-28T14:40:58Z","timestamp":1785249658000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/mamobx\/article\/59\/14\/8465\/5206615\/Molecular-Dynamics-Investigation-of-Oil-Wetting-on"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,10]]},"references-count":120,"journal-issue":{"issue":"14","published-online":{"date-parts":[[2026,7,10]]},"published-print":{"date-parts":[[2026,7,28]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.macromol.6c00947","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.15001623\/v1","asserted-by":"object"}]},"ISSN":["0024-9297","1520-5835"],"issn-type":[{"value":"0024-9297","type":"print"},{"value":"1520-5835","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,10]]}}}