{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T15:00:56Z","timestamp":1786114856411,"version":"build-2736575974"},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"30","license":[{"start":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T00:00:00Z","timestamp":1783382400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T00:00:00Z","timestamp":1783382400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T00:00:00Z","timestamp":1783382400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/na","name":"Natural Science Foundation of Chongqing, China","doi-asserted-by":"publisher","award":["CSTB2023NSCQMSX0052"],"award-info":[{"award-number":["CSTB2023NSCQMSX0052"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,5]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Nanoimprint lithography (NIL) is a key enabler for next-generation nanomanufacturing, yet its industrial scalability remains constrained by persistent challenges at the mold-resist interface, including mold fracture, structural deformation, and inefficient demolding. These limitations arise from the lack of coordinated control over adhesion, friction, and stress evolution during imprinting. Guided by simulation-based insights that identify tunable interfacial layers as a critical lever, we employ conformal molecular\/atomic layer deposition (MLD\/ALD) as a rational strategy to actively regulate these coupled interactions. Here we systematically investigate MLD\/ALD-grown graphene, Al2O3, and polyurea as model interfacial layers for NIL molds. By integrating molecular dynamics simulations, finite element modeling, atomic force microscopy (AFM), and experimental imprinting, we establish quantitative links between coating chemistry, interfacial energetics, stress evolution, and pattern fidelity. Among the materials studied, graphene exhibits the most favorable balance of properties, reducing peak imprint-induced mechanical stress to \u223c20% of that of bare silicon while maintaining ultralow surface energy (\u22640.13 J m\u20132) and friction coefficient (\u22640.1), thereby minimizing structural deformation during imprinting. We further identify coating-dependent thresholds in adhesion, friction, and elastic modulus that define a practical design window for high-performance NIL molds. This work introduces a unified and predictive framework for active interfacial control via ALD coatings in NIL, providing actionable guidelines for coating selection and establishing a pathway toward durable molds, efficient demolding, and reproducible, high-precision nanoscale pattern transfer.<\/jats:p>","DOI":"10.1021\/acsami.6c10450","type":"journal-article","created":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T08:14:34Z","timestamp":1783412074000},"page":"42148-42163","source":"Crossref","is-referenced-by-count":0,"title":["Simulation-Guided\nAtomic Layer Deposition Enables\nDeterministic Interfacial Mechanics for Predictive Nanoimprint Lithography"],"prefix":"10.1021","volume":"18","author":[{"given":"Chaoyu","family":"Chen","sequence":"first","affiliation":[{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiulong","family":"Li","sequence":"additional","affiliation":[{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Youquan","family":"Jiang","sequence":"additional","affiliation":[{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haonan","family":"Song","sequence":"additional","affiliation":[{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mingtan","family":"Li","sequence":"additional","affiliation":[{"name":"Tsinghua University , , ,","place":["Beijing, China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huiyun","family":"Jiang","sequence":"additional","affiliation":[{"name":"Zhejiang University , , , ,","place":["Hangzhou, Zhejiang, China, 311200"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lirong","family":"Wang","sequence":"additional","affiliation":[{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanjun","family":"Xing","sequence":"additional","affiliation":[{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6033-078X","authenticated-orcid":true,"given":"Sheng","family":"Liu","sequence":"additional","affiliation":[{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xinfeng","family":"Tan","sequence":"additional","affiliation":[{"name":"Tsinghua University , , ,","place":["Beijing, China, 100084"]},{"name":"Tsinghua University , , ,","place":["Beijing, China, 100084"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenzhang","family":"Fang","sequence":"additional","affiliation":[{"name":"Zhejiang University , , , ,","place":["Hangzhou, Zhejiang, China, 311200"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2380-6539","authenticated-orcid":true,"given":"Zhaodong","family":"Li","sequence":"additional","affiliation":[{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]},{"name":"Wuhan University , , , ,","place":["Wuhan, Hubei, China, 430072"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,7]]},"reference":[{"key":"2026080518072402500_cit1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202105054","article-title":"Nanoimprint Lithography 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D.\n          \n          Nanoimprint\nTechnologies for Energy Conversion Applications, Ph.D.\nThesis, Technische Universita\u0308t Mu\u0308nchen\nInstitut fu\u0308r Nanoelektronik2020."},{"key":"2026080518072402500_cit6","doi-asserted-by":"publisher","first-page":"7","DOI":"10.1016\/j.precisioneng.2020.03.007","article-title":"Atomistic\ninvestigation of process\nparameter variations on material deformation behavior in nanoimprint\nlithography of gold","volume":"64","author":"Gaikwad","year":"2020","journal-title":"Precis. Eng."},{"key":"2026080518072402500_cit7","doi-asserted-by":"publisher","first-page":"189","DOI":"10.1016\/j.apsusc.2014.02.037","article-title":"Influence\nof mold and substrate material combinations\non nanoimprint lithography process: MD simulation approach","volume":"301","author":"Yang","year":"2014","journal-title":"Appl. Surf. 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Sci."},{"key":"2026080518072402500_cit13","doi-asserted-by":"publisher","first-page":"670","DOI":"10.1016\/j.mee.2004.12.083","article-title":"A study of resist flow\nduring nanoimprint lithography","volume":"78\/79","author":"Macintyre","year":"2005","journal-title":"Microelectron.\nEng."},{"key":"2026080518072402500_cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.mee.2020.111470","article-title":"Demolding force dependence\non mold surface modifications in UV nanoimprint lithography","volume":"236","author":"Li","year":"2021","journal-title":"Microelectron. Eng."},{"issue":"6","key":"2026080518072402500_cit15","doi-asserted-by":"publisher","first-page":"4186","DOI":"10.1143\/JJAP.41.4186","article-title":"Nano-imprint lithography using replicated mold by Ni\nelectroforming","volume":"41","author":"Hirai","year":"2002","journal-title":"Jpn. J. Appl. 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Eng."},{"key":"2026080518072402500_cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.addma.2023.103580","article-title":"3D printing\nof release-agent retaining molds","volume":"71","author":"Yang","year":"2023","journal-title":"Addit. Manuf."},{"key":"2026080518072402500_cit22","doi-asserted-by":"publisher","DOI":"10.1002\/mame.201800700","article-title":"Porous\nPolyimide and Carbon Nanotubes: Solvent Vapor\u2013Induced Transformation\nin the Nanochannels of Anodic Aluminum Oxide Templates","volume":"304","author":"He","year":"2019","journal-title":"Macromol. Mater. Eng."},{"key":"2026080518072402500_cit23","doi-asserted-by":"publisher","first-page":"10333","DOI":"10.1021\/acsnano.9b04031","article-title":"Suspended-Template\nElectric-Assisted Nanoimprinting for Hierarchical Micro-Nanostructures\non a Fragile Substrate","volume":"13","author":"Wang","year":"2019","journal-title":"ACS Nano"},{"key":"2026080518072402500_cit24","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202206995","article-title":"Nanopatterning on Mixed Halide Perovskites\nfor Promoting Photocurrent Generation of Flexible Photodetector","volume":"32","author":"Chun","year":"2022","journal-title":"Adv. Funct. Mater."},{"key":"2026080518072402500_cit25","doi-asserted-by":"publisher","first-page":"101","DOI":"10.1016\/j.mee.2018.07.009","article-title":"Fabrication\nof polymeric dual-scale nanoimprint molds\nusing a polymer stencil membrane","volume":"199","author":"Choi","year":"2018","journal-title":"Microelectron.\nEng."},{"key":"2026080518072402500_cit26","doi-asserted-by":"publisher","first-page":"11009","DOI":"10.1021\/acsnano.0c04793","article-title":"Nanocube Imprint Lithography","volume":"14","author":"Agrawal","year":"2020","journal-title":"ACS Nano"},{"issue":"6","key":"2026080518072402500_cit27","doi-asserted-by":"publisher","first-page":"2306","DOI":"10.1021\/nl9004892","article-title":"Hybrid\nNanoimprint-Soft Lithography with Sub-15 nm\nResolution","volume":"9","author":"Li","year":"2009","journal-title":"Nano Lett."},{"issue":"1","key":"2026080518072402500_cit28","doi-asserted-by":"publisher","first-page":"271","DOI":"10.1007\/s12206-022-1227-y","article-title":"Scaling up the sub-50\nnm-resolution roll-to-roll nanoimprint lithography process via large-area\ntiling of flexible molds and uniform linear UV curing","volume":"37","author":"Moon","year":"2023","journal-title":"J. Mech. Sci. Technol."},{"key":"2026080518072402500_cit29","doi-asserted-by":"publisher","first-page":"5826","DOI":"10.1039\/D3QM00760J","article-title":"Precise control of\nthe catalyst interface at the atomic level","volume":"7","author":"Dai","year":"2023","journal-title":"Mater. Chem. Front."},{"key":"2026080518072402500_cit30","doi-asserted-by":"publisher","first-page":"50","DOI":"10.1016\/j.surfcoat.2012.05.073","article-title":"Hard nanocomposite\ncoatings: Thermal stability, oxidation resistance and toughness","volume":"207","author":"Musil","year":"2012","journal-title":"Surf. Coat. Technol."},{"key":"2026080518072402500_cit31","doi-asserted-by":"publisher","first-page":"1158","DOI":"10.1021\/la0476938","article-title":"Vapor-Phase Self-Assembled\nMonolayer for Improved Mold Release in Nanoimprint Lithography","volume":"21","author":"Jung","year":"2005","journal-title":"Langmuir"},{"key":"2026080518072402500_cit32","doi-asserted-by":"publisher","first-page":"6591","DOI":"10.1021\/acsami.6b15139","article-title":"Nanometer-Resolved\nFluidity of an Oleophilic Monomer between Silica Surfaces Modified\nwith Fluorinated Monolayers for Nanoimprinting","volume":"9","author":"Ito","year":"2017","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"2026080518072402500_cit33","doi-asserted-by":"publisher","first-page":"29275","DOI":"10.1039\/C7RA04116K","article-title":"Transparent superhydrophobic PTFE\nfilms via one-step aerosol assisted chemical vapor deposition","volume":"7","author":"Zhuang","year":"2017","journal-title":"RSC Adv."},{"key":"2026080518072402500_cit34","doi-asserted-by":"publisher","first-page":"394","DOI":"10.1016\/j.apsusc.2016.02.180","article-title":"Mechanisms governing the interfacial\ndelamination of thermal barrier coating system with double ceramic\nlayers","volume":"370","author":"Xu","year":"2016","journal-title":"Appl. Surf. Sci."},{"key":"2026080518072402500_cit35","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfcoat.2021.127776","article-title":"Crack propagation\nof a thin hard coating under cyclic loading: Irreversible cohesive\nzone model","volume":"426","author":"Feng","year":"2021","journal-title":"Surf. Coat. Technol."},{"key":"2026080518072402500_cit36","doi-asserted-by":"publisher","DOI":"10.1143\/JJAP.48.06FH03","article-title":"Molecular\ndynamics study to identify mold geometry\neffect on the pattern transfer in thermal nanoimprint lithography","volume":"48","author":"Yang","year":"2009","journal-title":"J. Appl. Phys."},{"key":"2026080518072402500_cit37","doi-asserted-by":"publisher","first-page":"209","DOI":"10.1007\/s11249-009-9474-y","article-title":"Molecular dynamics studies on deformation\nof polymer resist during thermal nanoimprint lithographic process","volume":"36","author":"Woo","year":"2009","journal-title":"Tribol. Lett."},{"key":"2026080518072402500_cit38","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms13263","article-title":"Atomic intercalation\nto measure adhesion of graphene on graphite","volume":"7","author":"Wang","year":"2016","journal-title":"Nat. Commun."},{"key":"2026080518072402500_cit39","doi-asserted-by":"publisher","first-page":"63","DOI":"10.1016\/j.carbon.2016.02.079","article-title":"Probing\nthe adhesion interactions\nof graphene on silicon oxide by nanoindentation","volume":"103","author":"Suk","year":"2016","journal-title":"Carbon"},{"key":"2026080518072402500_cit40","doi-asserted-by":"publisher","first-page":"851","DOI":"10.1016\/j.mee.2006.01.011","article-title":"AFM characterization\nof anti-sticking layers used in nanoimprint","volume":"83","author":"Tallal","year":"2006","journal-title":"Microelectron. Eng."},{"key":"2026080518072402500_cit41","doi-asserted-by":"publisher","first-page":"85","DOI":"10.1016\/j.mee.2016.03.019","article-title":"Effect of nanoimprint\non the elastic modulus of PMMA:\nComparison between standard and ultrafast thermal NIL","volume":"155","author":"Pianigiani","year":"2016","journal-title":"Microelectron. 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Mater."},{"key":"2026080518072402500_cit45","doi-asserted-by":"publisher","DOI":"10.1016\/j.jnoncrysol.2019.119493","article-title":"Advanced applications\nof amorphous alumina: From nano to bulk","volume":"521","author":"Mavric\u030c","year":"2019","journal-title":"J.\nNon-Cryst. Solids"},{"key":"2026080518072402500_cit46","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2024.119985","article-title":"An atomistic simulation study on\nductility of amorphous aluminum oxide","volume":"274","author":"Lee","year":"2024","journal-title":"Acta\nMater."},{"key":"2026080518072402500_cit47","doi-asserted-by":"publisher","DOI":"10.1016\/j.inoche.2023.110855","article-title":"Surface free energy of graphene-based\ncoatings and its component elements","volume":"153","author":"Rohman","year":"2023","journal-title":"Inorg.\nChem. 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