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Predictive modeling supports accelerated materials designs and has been limited by the absence of validated and transferable force fields. Here, we introduce an interpretable, reactive INTERFACE force field (IFF and IFF-R) for Ti3C2Tx MXenes that is trained based on chemical knowledge and achieves quantitative agreement with experiments across lattice parameters (&amp;lt;0.5%), density (&amp;lt;0.2%), liquid contact angles, Raman spectra, and the in-plane elastic modulus (\u223c320 GPa). The models cover surface terminations from hydroxyl (\u2212OH) to fluorine (\u2212F) groups and are extensible to other chemistries. We introduce pH-resolved surface chemistry and identify dopamine adsorption mechanisms at MXene\u2013aqueous interfaces supported by QCM-D and UV\u2013Vis experiments. The data reveal coplanar and perpendicular binding modes and concentration-dependent multilayer assembly. We predict previously inaccessible properties, including termination-dependent cleavage energies, interlayer shear moduli and dynamic shear failure, nanoindentation and brittle fracture, anisotropic in-plane and out-of-plane thermal conductivities, including the role of defects. Agreement with available experimental data is consistently close and exceeds DFT accuracy across the benchmark properties examined. The IFF\/IFF-R model is compatible with CHARMM, AMBER, OPLS, and CVFF force fields for simulations of MXenes with diverse surface terminations, electrolyte interfaces, biointerfaces, and polymer composites without additional parameters. Parameter sets, 3D models, and analysis scripts are provided for community use. The validated, reactive, and transferable IFF framework facilitates predictive design of MXene-based films, membranes, sensing interfaces, and composites.<\/jats:p>","DOI":"10.1021\/acsnano.5c20046","type":"journal-article","created":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T17:00:13Z","timestamp":1784739613000},"page":"20979-20997","source":"Crossref","is-referenced-by-count":2,"title":["Validated\nReactive Force Field Quantifies MXene Interfacial\nProperties, Mechanics, and Thermal Transport"],"prefix":"10.1021","volume":"20","author":[{"given":"Isaac W.","family":"Armstrong","sequence":"first","affiliation":[{"name":"University of Colorado, Boulder , , , ,","place":["Boulder, Colorado, United States, 80309"]},{"name":"University of Colorado, Boulder , , , ,","place":["Boulder, Colorado, United States, 80309"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Joseph M.","family":"Slocik","sequence":"additional","affiliation":[{"name":"Air Force Research Laboratory , , , , ,","place":["Wright-Patterson Air Force Base, Ohio, United States, 45433"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-9568-9733","authenticated-orcid":true,"given":"Leo","family":"Beck","sequence":"additional","affiliation":[{"name":"University of Colorado, Boulder , , , ,","place":["Boulder, Colorado, United States, 80309"]},{"name":"University of Colorado, Boulder , , , ,","place":["Boulder, Colorado, United States, 80309"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kennedy","family":"Brown","sequence":"additional","affiliation":[{"name":"Air Force Research Laboratory , , , , ,","place":["Wright-Patterson Air Force Base, Ohio, United States, 45433"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5555-9261","authenticated-orcid":true,"given":"Christopher","family":"Muratore","sequence":"additional","affiliation":[{"name":"University of Dayton , , , ,","place":["Wright-Patterson Air Force Base, Ohio, United States, 45469"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0972-9960","authenticated-orcid":true,"given":"Dhriti","family":"Nepal","sequence":"additional","affiliation":[{"name":"Air Force Research Laboratory , , , , ,","place":["Wright-Patterson Air Force Base, Ohio, United States, 45433"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4772-970X","authenticated-orcid":true,"given":"Cheng","family":"Zhu","sequence":"additional","affiliation":[{"name":"University of Colorado, Boulder , , , ,","place":["Boulder, Colorado, United States, 80309"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2613-458X","authenticated-orcid":true,"given":"Vikas","family":"Varshney","sequence":"additional","affiliation":[{"name":"Air Force Research Laboratory , , , , ,","place":["Wright-Patterson Air Force Base, Ohio, United States, 45433"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6776-7404","authenticated-orcid":true,"given":"Hendrik","family":"Heinz","sequence":"additional","affiliation":[{"name":"University of Colorado, Boulder , , , ,","place":["Boulder, Colorado, United States, 80309"]},{"name":"University of Colorado, Boulder , , , ,","place":["Boulder, Colorado, United States, 80309"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,22]]},"reference":[{"key":"2026081116102676400_cit1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/natrevmats.2016.98","article-title":"2D Metal Carbides and Nitrides (MXenes)\nfor Energy Storage","volume":"2","author":"Anasori","year":"2017","journal-title":"Nat. Rev. Mater."},{"key":"2026081116102676400_cit2","doi-asserted-by":"publisher","first-page":"174","DOI":"10.1080\/02603594.2021.1990890","article-title":"MXenes and MXene-based\nMaterials with Cancer Diagnostic Applications: Challenges and Opportunities","volume":"42","author":"Jamalipour Soufi","year":"2022","journal-title":"Comments Inorg. Chem."},{"key":"2026081116102676400_cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nenergy.2017.105","article-title":"Ultra-high-rate Pseudocapacitive\nEnergy Storage in Two-dimensional Transition Metal Carbides","volume":"2","author":"Lukatskaya","year":"2017","journal-title":"Nat. Energy"},{"key":"2026081116102676400_cit4","doi-asserted-by":"publisher","first-page":"4026","DOI":"10.1021\/acs.jpclett.5b01895","article-title":"Charge- and Size-Selective\nIon Sieving Through Ti3C2Tx\nMXene Membranes","volume":"6","author":"Ren","year":"2015","journal-title":"J. Phys. Chem. Lett."},{"key":"2026081116102676400_cit5","doi-asserted-by":"publisher","first-page":"13487","DOI":"10.1021\/acscatal.0c03106","article-title":"MXenes: New Horizons\nin Catalysis","volume":"10","author":"Morales-Garci\u0301a","year":"2020","journal-title":"ACS Catal."},{"key":"2026081116102676400_cit6","unstructured":"Jacoby, M.\n          \n          MXenes Guard Against\nElectromagnetic Interference\n          2026\n          https:\/\/cen.acs.org\/articles\/94\/i36\/MXenes-guard-against-electromagnetic-interference.html. (accessed 2nd, July 2026, Chem. Eng. News Online)."},{"key":"2026081116102676400_cit7","doi-asserted-by":"publisher","first-page":"986","DOI":"10.1021\/acsnano.7b07460","article-title":"Metallic Ti3C2Tx MXene Gas Sensors\nwith Ultrahigh Signal-to-Noise Ratio","volume":"12","author":"Kim","year":"2018","journal-title":"ACS Nano"},{"key":"2026081116102676400_cit8","doi-asserted-by":"publisher","first-page":"4248","DOI":"10.1002\/adma.201102306","article-title":"Two-Dimensional\nNanocrystals Produced by Exfoliation of Ti3AlC2","volume":"23","author":"Naguib","year":"2011","journal-title":"Adv. Mater."},{"key":"2026081116102676400_cit9","doi-asserted-by":"publisher","first-page":"27154","DOI":"10.1073\/pnas.2009432117","article-title":"Strong Sequentially\nBridged MXene Sheets","volume":"117","author":"Wan","year":"2020","journal-title":"Proc. Natl. Acad. Sci.\nU.S.A."},{"key":"2026081116102676400_cit10","doi-asserted-by":"publisher","first-page":"5672","DOI":"10.1039\/D1SE00918D","article-title":"A Review on MXenes:\nNew-Generation 2D Materials for Supercapacitors","volume":"5","author":"Murali","year":"2021","journal-title":"Sustainable Energy Fuels"},{"key":"2026081116102676400_cit11","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202000475","article-title":"Graphene and MXene Nanomaterials:\nToward High-Performance Electromagnetic Wave Absorption in Gigahertz\nBand Range","volume":"30","author":"Song","year":"2020","journal-title":"Adv. Funct. Mater."},{"key":"2026081116102676400_cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.measen.2022.100592","article-title":"A Review: Study of Mxene and Graphene\nTogether","volume":"25","author":"Gautam","year":"2023","journal-title":"Meas.: Sensors"},{"key":"2026081116102676400_cit13","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1021\/acsnano.0c09834","article-title":"Toward Architected\nNanocomposites: MXenes and Beyond","volume":"15","author":"Nepal","year":"2021","journal-title":"ACS Nano"},{"issue":"19, Part A","key":"2026081116102676400_cit14","doi-asserted-by":"publisher","first-page":"27217","DOI":"10.1016\/j.ceramint.2022.06.070","article-title":"DFT Practice\nin MXene-based\nMaterials for Electrocatalysis and Energy Storage: From Basics to\nApplications","volume":"48","author":"Zhu","year":"2022","journal-title":"Ceram. Int."},{"key":"2026081116102676400_cit15","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.94.104103","article-title":"Stabilization and Strengthening Effects of Functional\nGroups in Two-Dimensional Titanium Carbide","volume":"94","author":"Fu","year":"2016","journal-title":"Phys. Rev. B"},{"key":"2026081116102676400_cit16","doi-asserted-by":"publisher","DOI":"10.1088\/1361-648X\/ab5bd8","article-title":"Super Strong 2D Titanium Carbide MXene-Based Materials: a Theoretical\nPrediction","volume":"32","author":"Kazemi","year":"2020","journal-title":"J. Phys.: Condens. Matter"},{"key":"2026081116102676400_cit17","doi-asserted-by":"publisher","first-page":"24885","DOI":"10.1021\/acsami.9b00439","article-title":"Computational\nDiscovery and Design of MXenes for Energy Applications: Status, Successes,\nand Opportunities","volume":"11","author":"Zhan","year":"2019","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"2026081116102676400_cit18","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1631","article-title":"Delocalization Error:\nThe Greatest Outstanding Challenge in Density-Functional Theory","volume":"13","author":"Bryenton","year":"2023","journal-title":"WIREs Comput. Mol. Sci."},{"key":"2026081116102676400_cit19","doi-asserted-by":"publisher","DOI":"10.1002\/ange.202205735","article-title":"Best-Practice DFT Protocols\nfor Basic Molecular Computational Chemistry","volume":"134","author":"Bursch","year":"2022","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026081116102676400_cit20","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.93.035118","article-title":"Density-Functional Theory with Screened van der Waals\nInteractions Applied to Atomic and Molecular Adsorbates on Close-Packed\nand Non-Close-Packed Surfaces","volume":"93","author":"Ruiz","year":"2016","journal-title":"Phys. Rev. B"},{"key":"2026081116102676400_cit21","doi-asserted-by":"publisher","first-page":"10757","DOI":"10.1039\/b907148b","article-title":"Density Functional\nTheory for Transition Metals and\nTransition Metal Chemistry","volume":"11","author":"Cramer","year":"2009","journal-title":"Phys. Chem. Chem.\nPhys."},{"key":"2026081116102676400_cit22","doi-asserted-by":"publisher","first-page":"9938","DOI":"10.1021\/acsnano.2c10953","article-title":"Accurate and Ultrafast\nSimulation of Molecular Recognition and Assembly on Metal Surfaces\nin Four Dimensions","volume":"17","author":"Zhu","year":"2023","journal-title":"ACS Nano"},{"key":"2026081116102676400_cit23","doi-asserted-by":"publisher","first-page":"8293","DOI":"10.1021\/acs.jctc.3c00750","article-title":"Accurate Force Fields for Atomistic\nSimulations of Oxides, Hydroxides, and Organic Hybrid Materials up\nto the Micrometer Scale","volume":"19","author":"Kanhaiya","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"2026081116102676400_cit24","doi-asserted-by":"publisher","first-page":"168","DOI":"10.1016\/j.commatsci.2018.10.033","article-title":"Nanoindentation\nof Monolayer Tin+1CnTx MXenes via Atomistic Simulations: The Role\nof Composition and Defects on Strength","volume":"157","author":"Plummer","year":"2019","journal-title":"Comput.\nMater. Sci."},{"key":"2026081116102676400_cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2025.114134","article-title":"Structure and Elastic Properties of Titanium MXenes:\nEvaluation of COMB3, REAXFF and MEAM Force Fields","volume":"259","author":"Thomazini","year":"2025","journal-title":"Comput. Mater. Sci."},{"key":"2026081116102676400_cit26","doi-asserted-by":"publisher","first-page":"418","DOI":"10.1016\/j.commatsci.2017.11.028","article-title":"Bending Rigidity\nof Two-Dimensional\nTitanium Carbide (MXene) Nanoribbons: A Molecular Dynamics Study","volume":"143","author":"Borysiuk","year":"2018","journal-title":"Comput. Mater. Sci."},{"key":"2026081116102676400_cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2021.150633","article-title":"Mechanical Behaviors of Titanium\nNitride and Carbide MXenes: A Molecular Dynamics Study","volume":"566","author":"Hatam-Lee","year":"2021","journal-title":"Appl. Surf. Sci."},{"key":"2026081116102676400_cit28","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-017-02529-6","article-title":"MXene Molecular\nSieving Membranes for Highly Efficient Gas Separation","volume":"9","author":"Ding","year":"2018","journal-title":"Nat. Com."},{"key":"2026081116102676400_cit29","doi-asserted-by":"publisher","first-page":"10024","DOI":"10.1021\/ja00051a040","article-title":"UFF, A\nFull Periodic Table Force Field for Molecular Mechanics and Molecular\nDynamics Simulations","volume":"114","author":"Rappe","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"2026081116102676400_cit30","doi-asserted-by":"publisher","first-page":"10540","DOI":"10.1021\/acs.jctc.4c01113","article-title":"A Refined Set of Universal Force\nField Parameters for Some Metal Nodes in Metal\u2013Organic Frameworks","volume":"20","author":"Li","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"2026081116102676400_cit31","doi-asserted-by":"publisher","first-page":"1754","DOI":"10.1021\/la3038846","article-title":"Thermodynamically\nConsistent Force Fields for the Assembly of Inorganic, Organic, and\nBiological Nanostructures: the INTERFACE Force Field","volume":"29","author":"Heinz","year":"2013","journal-title":"Langmuir"},{"key":"2026081116102676400_cit32","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-50793-0","article-title":"Implementing Reactivity\nin Molecular\nDynamics Simulations with Harmonic Force Fields","volume":"15","author":"Winetrout","year":"2024","journal-title":"Nat. Commun."},{"key":"2026081116102676400_cit33","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1021\/acs.jctc.1c00996","article-title":"CHARMM-GUI Nanomaterial\nModeler for Modeling and Simulation of Nanomaterial Systems","volume":"18","author":"Choi","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"2026081116102676400_cit34","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.112.125501","article-title":"Structure of Nanocrystalline Ti 3\nC 2 MXene Using Atomic Pair Distribution Function","volume":"112","author":"Shi","year":"2014","journal-title":"Phys. Rev. Lett."},{"key":"2026081116102676400_cit35","doi-asserted-by":"publisher","first-page":"13520","DOI":"10.1039\/C8NR03221A","article-title":"Effect\nof Mixed Surface Terminations on the Structural and Electrochemical\nProperties of Two-Dimensional Ti(3)C(2)T(2) and V(2)CT(2) MXenes Multilayers","volume":"10","author":"Caffrey","year":"2018","journal-title":"Nanoscale"},{"key":"2026081116102676400_cit36","doi-asserted-by":"publisher","DOI":"10.1088\/2053-1583\/aacfb3","article-title":"Superior structural,\nelastic and electronic properties of 2D titanium nitride MXenes over\ncarbide MXenes: a comprehensive first principles study","volume":"5","author":"Zhang","year":"2018","journal-title":"2D Mater."},{"key":"2026081116102676400_cit37","doi-asserted-by":"publisher","DOI":"10.1063\/1.4944393","article-title":"Ionic Sieving through\nTi3C2(OH)2\nMXene: First-Principles Calculations","volume":"108","author":"Berdiyorov","year":"2016","journal-title":"Appl.\nPhys. Lett."},{"key":"2026081116102676400_cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2023.159068","article-title":"Chemical Scissor-Enabled\nSynthesis of Ti3C2Tx MXene Nanowires for Selective Oxygen Reduction\nto Hydrogen Peroxide","volume":"648","author":"Zhang","year":"2024","journal-title":"Appl. Surf. Sci."},{"key":"2026081116102676400_cit39","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.108.125124","article-title":"Electronic\nTransport in Titanium\nCarbide MXenes from First Principles","volume":"108","author":"Boussadoune","year":"2023","journal-title":"Phys.\nRev. B"},{"key":"2026081116102676400_cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfin.2024.104169","article-title":"Exploring\nthe Adsorption Mechanisms of Neurotransmitter and Amino Acid on TiC-MXene\nMonolayer: Insights from DFT Calculations","volume":"46","author":"Ozdemir","year":"2024","journal-title":"Surf.\nInterfaces."},{"key":"2026081116102676400_cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.ssc.2019.113657","article-title":"Exfoliation of Ti2C and Ti3C2Mxenes from Bulk Trigonal Phases of\nTitanium Carbide: A Theoretical Prediction","volume":"299","author":"Mondal","year":"2019","journal-title":"Sol. State Commun."},{"key":"2026081116102676400_cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.matchemphys.2020.123820","article-title":"Wettability of MXene and its Interfacial\nAdhesion with\nEpoxy Resin","volume":"257","author":"Zukiene","year":"2021","journal-title":"Mater. Chem. Phys."},{"key":"2026081116102676400_cit43","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aat0491","article-title":"Elastic Properties\nof 2D Ti3C2Tx\nMXene Monolayers and Bilayers","volume":"4","author":"Lipatov","year":"2018","journal-title":"Sci. Adv."},{"key":"2026081116102676400_cit44","doi-asserted-by":"publisher","first-page":"15348","DOI":"10.1039\/C5CP00775E","article-title":"Flexible Two-Dimensional\nTin+1 Cn (n = 1, 2 and 3) and Their Functionalized MXenes Predicted\nby Density Functional Theories","volume":"17","author":"Guo","year":"2015","journal-title":"Phys. Chem.\nChem. Phys."},{"key":"2026081116102676400_cit45","doi-asserted-by":"publisher","first-page":"32491","DOI":"10.1021\/acsnano.4c08189","article-title":"Violation of the Wiedemann-Franz\nLaw and Ultralow Thermal\nConductivity of Ti(3)C(2)T(x) MXene","volume":"18","author":"Huang","year":"2024","journal-title":"ACS Nano"},{"key":"2026081116102676400_cit46","doi-asserted-by":"publisher","first-page":"823","DOI":"10.1021\/acsmaterialsau.5c00043","article-title":"Accelerating Lattice\nThermal Conductivity Calculations in MXenes: A Machine Learning Force\nField Approach","volume":"5","author":"Thanasarnsurapong","year":"2025","journal-title":"ACS Mater."},{"key":"2026081116102676400_cit47","doi-asserted-by":"publisher","DOI":"10.1063\/1.5094294","article-title":"Effect of Surface Termination on\nthe Lattice Thermal\nConductivity of Monolayer Ti3C2Tz MXenes","volume":"126","author":"Gholivand","year":"2019","journal-title":"J.\nAppl. Phys."},{"key":"2026081116102676400_cit48","doi-asserted-by":"publisher","first-page":"8708","DOI":"10.1039\/D0SC01443E","article-title":"Interpretable Molecular\nModels for Molybdenum Disulfide and Insight\ninto Selective Peptide Recognition","volume":"11","author":"Liu","year":"2020","journal-title":"Chem. Sci."},{"key":"2026081116102676400_cit49","doi-asserted-by":"publisher","first-page":"12805","DOI":"10.1021\/acsnano.7b07684","article-title":"Carbon Nanotube Dispersion\nin Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences","volume":"11","author":"Pramanik","year":"2017","journal-title":"ACS Nano"},{"issue":"3-4","key":"2026081116102676400_cit50","doi-asserted-by":"publisher","first-page":"137","DOI":"10.1016\/0141-8130(95)92680-o","article-title":"The Use of CVFF and CFF91 Force Fields\nin Conformational Analysis of Carbohydrate Molecules. 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