{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,27]],"date-time":"2026-10-27T14:33:02Z","timestamp":1793111582313,"version":"4.5.0"},"reference-count":87,"publisher":"American Chemical Society (ACS)","issue":"20","license":[{"start":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T00:00:00Z","timestamp":1791331200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000146","name":"Division of Chemical, Bioengineering, Environmental and Transport Systems","doi-asserted-by":"publisher","award":["2535176"],"award-info":[{"award-number":["2535176"]}],"id":[{"id":"10.13039\/100000146","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,27]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Flexible metal\u2013organic frameworks (MOFs) exhibit coupled adsorption-deformation behavior that cannot be captured in molecular detail by conventional rigid-framework simulations. We present an iterative hybrid GCMC\/MD methodology that explicitly couples grand canonical Monte Carlo sampling of adsorbate configurations with isothermal\u2013isobaric molecular dynamics relaxation of the framework structure, using a Metropolis acceptance criterion in the osmotic ensemble to ensure thermodynamic consistency. Applied to argon adsorption on ZIF-8 at 87.3 K, the method quantitatively reproduces the experimental stepped isotherm characteristic of the gate-opening transition between low pressure (LP) and high pressure (HP) conformations and predicts nonmonotonic strain isotherm with initial contraction (\u223c0.5%) at low loadings followed by expansion (\u223c0.7%) during gate-opening. In addition, the elastic modulus variation upon loading is calculated from the volume fluctuations. The simulations reveal and quantify the molecular mechanism of gate-opening through cooperative linker reorientation from a unimodal swing angle distribution centered at 0\u00b0 to a bimodal distribution peaked at \u00b1 23\u00b0. The proposed approach is computationally efficient, yielding converged strain and compressibility isotherms within an accessible number of iterations, and provides a general framework for predicting adsorption-induced structural transitions in flexible porous materials without a priori knowledge of end point structures.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c01243","type":"journal-article","created":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T08:01:43Z","timestamp":1791360103000},"page":"10636-10646","source":"Crossref","is-referenced-by-count":0,"title":["A Thermodynamically\nConsistent Approach to Molecular\nSimulations of Adsorption-Induced Deformation and Structural Transitions\nin MOFs"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5765-1806","authenticated-orcid":true,"given":"Nicholas J.","family":"Corrente","sequence":"first","affiliation":[{"name":"Rutgers University , , , ,","place":["Piscataway, New Jersey, United States, 08854"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kaelyn","family":"Chang","sequence":"additional","affiliation":[{"name":"Rutgers University , , , ,","place":["Piscataway, New Jersey, United States, 08854"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhtasim","family":"Noor","sequence":"additional","affiliation":[{"name":"Rutgers University , , , ,","place":["Piscataway, New Jersey, United States, 08854"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3443-0389","authenticated-orcid":true,"given":"Alexander V.","family":"Neimark","sequence":"additional","affiliation":[{"name":"Rutgers University , , , ,","place":["Piscataway, New Jersey, United States, 08854"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,7]]},"reference":[{"issue":"3","key":"2026102709082824500_cit1","doi-asserted-by":"publisher","first-page":"693","DOI":"10.1016\/j.chempr.2022.01.012","article-title":"Porous\nmaterials for hydrogen storage","volume":"8","author":"Chen","year":"2022","journal-title":"Chem"},{"issue":"10","key":"2026102709082824500_cit2","doi-asserted-by":"publisher","first-page":"2783","DOI":"10.1039\/C8CS00829A","article-title":"Carbon capture and\nconversion using metal-organic frameworks and MOF-based materials","volume":"48","author":"Ding","year":"2019","journal-title":"Chem. Soc. Rev."},{"issue":"8","key":"2026102709082824500_cit3","doi-asserted-by":"publisher","first-page":"1348","DOI":"10.1021\/acscentsci.0c00678","article-title":"Metal-Organic Frameworks\nfor Water Harvesting from\nAir, Anywhere, Anytime","volume":"6","author":"Xu","year":"2020","journal-title":"ACS Cent. Sci."},{"issue":"29","key":"2026102709082824500_cit4","doi-asserted-by":"publisher","first-page":"13149","DOI":"10.1039\/D5SC03065J","article-title":"Recent advances in MOF composites\nfor photocatalysis","volume":"16","author":"Zhang","year":"2025","journal-title":"Chem. Sci."},{"issue":"52","key":"2026102709082824500_cit5","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202414724","article-title":"Adsorption and Separation\nby Flexible MOFs","volume":"37","author":"Senkovska","year":"2025","journal-title":"Adv. Mater."},{"issue":"43","key":"2026102709082824500_cit6","doi-asserted-by":"publisher","first-page":"23721","DOI":"10.1021\/acs.analchem.5c05729","article-title":"Metal\u2013Organic\nFrameworks (MOFs) for Chiral Separation\nand Biosensing","volume":"97","author":"Abdelhamid","year":"2025","journal-title":"Anal. Chem."},{"issue":"36","key":"2026102709082824500_cit7","doi-asserted-by":"publisher","first-page":"24049","DOI":"10.1021\/acs.langmuir.5c02041","article-title":"Metal\u2013Organic Framework (MOF)-Based\nCatalysts\nfor Sustainable Energy Technologies: A Review","volume":"41","author":"Zulfiqar","year":"2025","journal-title":"Langmuir"},{"issue":"9","key":"2026102709082824500_cit8","doi-asserted-by":"publisher","first-page":"695","DOI":"10.1038\/nchem.444","article-title":"Soft porous crystals","volume":"1","author":"Horike","year":"2009","journal-title":"Nat. Chem."},{"issue":"6","key":"2026102709082824500_cit9","doi-asserted-by":"publisher","first-page":"1905","DOI":"10.1021\/acs.chemmater.5b00046","article-title":"Responsive\nMetal\u2013Organic Frameworks and Framework Materials: Under Pressure,\nTaking the Heat, in the Spotlight, with Friends","volume":"27","author":"Coudert","year":"2015","journal-title":"Chem. Mater."},{"key":"2026102709082824500_cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2025.216760","article-title":"Recent\nadvances in stimuli-responsive framework materials: Understanding\ntheir response and searching for materials with targeted behavior","volume":"539","author":"Coudert","year":"2025","journal-title":"Coord. Chem. Rev."},{"issue":"3","key":"2026102709082824500_cit11","doi-asserted-by":"publisher","first-page":"1251","DOI":"10.1039\/D4CS00555D","article-title":"Negative gas adsorption transitions and pressure amplification\nphenomena in porous frameworks","volume":"54","author":"Krause","year":"2025","journal-title":"Chem. Soc. Rev."},{"issue":"26","key":"2026102709082824500_cit12","doi-asserted-by":"publisher","first-page":"9874","DOI":"10.1039\/D4SC02628D","article-title":"Flexible hydrogen-bonded\norganic frameworks (HOFs):\nopportunities and challenges","volume":"15","author":"Li","year":"2024","journal-title":"Chem. Sci."},{"issue":"7","key":"2026102709082824500_cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.chempr.2024.11.020","article-title":"Flexibility-frustrated\nporosity for enhanced selective\nCO2 adsorption in an ultramicroporous metal-organic framework","volume":"11","author":"Chen","year":"2025","journal-title":"Chem"},{"issue":"7","key":"2026102709082824500_cit14","doi-asserted-by":"publisher","first-page":"1047","DOI":"10.1021\/acs.accounts.2c00027","article-title":"Stimuli-Responsive Crystalline Smart\nMaterials: From Rational Design and Fabrication to Applications","volume":"55","author":"Yan","year":"2022","journal-title":"Acc. Chem. Res."},{"issue":"20","key":"2026102709082824500_cit15","doi-asserted-by":"publisher","first-page":"2966","DOI":"10.1021\/acs.accounts.2c00418","article-title":"On the Role of Flexibility\nfor Adsorptive Separation","volume":"55","author":"Zhang","year":"2022","journal-title":"Acc. Chem. Res."},{"key":"2026102709082824500_cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2023.215402","article-title":"Progress in the development of flexible\nmetal-organic frameworks for hydrogen storage and selective separation\nof its isotopes","volume":"497","author":"Park","year":"2023","journal-title":"Coord. Chem. Rev."},{"key":"2026102709082824500_cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2024.215760","article-title":"Stimulus-responsive\nhydrogen-bonded organic frameworks: Construction\nstrategies, research progress and applications","volume":"507","author":"Wei","year":"2024","journal-title":"Coord. Chem. Rev."},{"issue":"16","key":"2026102709082824500_cit18","doi-asserted-by":"publisher","first-page":"6062","DOI":"10.1039\/C4CS00101J","article-title":"Flexible\nmetal\u2013organic frameworks","volume":"43","author":"Schneemann","year":"2014","journal-title":"Chem. Soc.\nRev."},{"issue":"4","key":"2026102709082824500_cit19","doi-asserted-by":"publisher","DOI":"10.1002\/adts.201800177","article-title":"Modeling Gas Adsorption in Flexible\nMetal\u2013Organic Frameworks via Hybrid Monte Carlo\/Molecular Dynamics\nSchemes","volume":"2","author":"Rogge","year":"2019","journal-title":"Adv. Theory Simul."},{"issue":"27","key":"2026102709082824500_cit20","doi-asserted-by":"publisher","first-page":"10186","DOI":"10.1073\/pnas.0602439103","article-title":"Exceptional chemical\nand thermal stability of zeolitic\nimidazolate frameworks","volume":"103","author":"Park","year":"2006","journal-title":"Proc. Natl. Acad. Sci.\nU.S.A."},{"issue":"23","key":"2026102709082824500_cit21","doi-asserted-by":"publisher","first-page":"8900","DOI":"10.1021\/ja202154j","article-title":"Opening the Gate: Framework Flexibility in ZIF-8 Explored\nby Experiments and Simulations","volume":"133","author":"Fairen-Jimenez","year":"2011","journal-title":"J. Am. Chem.\nSoc."},{"issue":"9","key":"2026102709082824500_cit22","doi-asserted-by":"publisher","first-page":"1159","DOI":"10.1021\/jz300292y","article-title":"Understanding\nGas-Induced Structural Deformation of ZIF-8","volume":"3","author":"Ania","year":"2012","journal-title":"J. Phys. Chem. Lett."},{"issue":"49","key":"2026102709082824500_cit23","doi-asserted-by":"publisher","first-page":"27512","DOI":"10.1021\/acs.jpcc.5b09312","article-title":"Mobility of\nthe 2-Methylimidazolate\nLinkers in ZIF-8 Probed by 2H NMR: Saloon Doors for the\nGuests","volume":"119","author":"Kolokolov","year":"2015","journal-title":"J. Phys. Chem. C"},{"issue":"38","key":"2026102709082824500_cit24","doi-asserted-by":"publisher","first-page":"7087","DOI":"10.1002\/anie.200902643","article-title":"The Effect\nof Pressure on ZIF-8:\nIncreasing Pore Size with Pressure and the Formation of a High-Pressure\nPhase at 1.47 GPa","volume":"48","author":"Moggach","year":"2009","journal-title":"Angew. Chem., Int. Ed."},{"issue":"1","key":"2026102709082824500_cit25","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-03878-6","article-title":"Understanding the\nadsorption process in ZIF-8 using high pressure crystallography and\ncomputational modelling","volume":"9","author":"Hobday","year":"2018","journal-title":"Nat. Commun."},{"issue":"48","key":"2026102709082824500_cit26","doi-asserted-by":"publisher","first-page":"17546","DOI":"10.1021\/ja908415z","article-title":"Pressure-Induced\nAmorphization and\nPorosity Modification in a Metal\u2013Organic Framework","volume":"131","author":"Chapman","year":"2009","journal-title":"J. Am. Chem. Soc."},{"issue":"50","key":"2026102709082824500_cit27","doi-asserted-by":"publisher","first-page":"15760","DOI":"10.1021\/jacs.5b08746","article-title":"Temperature\nand Loading-Dependent\nDiffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully\nFlexible Molecular Simulations","volume":"137","author":"Verploegh","year":"2015","journal-title":"J. Am. Chem.\nSoc."},{"issue":"16","key":"2026102709082824500_cit28","doi-asserted-by":"publisher","first-page":"2130","DOI":"10.1021\/jz300855a","article-title":"Unexpected Molecular Sieving Properties of Zeolitic\nImidazolate Framework-8","volume":"3","author":"Zhang","year":"2012","journal-title":"J. Phys. Chem. Lett."},{"issue":"3","key":"2026102709082824500_cit29","doi-asserted-by":"publisher","first-page":"1077","DOI":"10.1002\/aic.15560","article-title":"New development\nin flow-through pressure-swing\nfrequency response method for mass-transfer study: Ethane in ZIF-8","volume":"63","author":"Wang","year":"2017","journal-title":"AIChE J."},{"issue":"35","key":"2026102709082824500_cit30","doi-asserted-by":"publisher","first-page":"10752","DOI":"10.1039\/c2dt30774j","article-title":"Flexibility\nand swing effect on the adsorption of energy-related gases on ZIF-8:\ncombined experimental and simulation study","volume":"41","author":"Fairen-Jimenez","year":"2012","journal-title":"Dalton Trans."},{"issue":"16","key":"2026102709082824500_cit31","doi-asserted-by":"publisher","first-page":"8445","DOI":"10.1021\/jp500931g","article-title":"Adsorption-Induced\nStructural Transition of ZIF-8:\nA Combined Experimental and Simulation Study","volume":"118","author":"Tanaka","year":"2014","journal-title":"J. Phys. Chem. C"},{"issue":"4","key":"2026102709082824500_cit32","doi-asserted-by":"publisher","first-page":"4611","DOI":"10.1103\/PhysRevE.62.4611","article-title":"Gauge cell\nmethod for simulation studies of phase transitions\nin confined systems","volume":"62","author":"Neimark","year":"2000","journal-title":"Phys. Rev. E"},{"key":"2026102709082824500_cit33","doi-asserted-by":"publisher","first-page":"700","DOI":"10.1016\/j.jcis.2024.06.083","article-title":"Understanding the origins of reversible and hysteretic\npathways of adsorption phase transitions in metal-organic frameworks","volume":"673","author":"Parashar","year":"2024","journal-title":"J. Colloid Interface Sci."},{"issue":"47","key":"2026102709082824500_cit34","doi-asserted-by":"publisher","first-page":"26945","DOI":"10.1021\/acs.jpcc.8b08706","article-title":"Impacts of the Imidazolate\nLinker Substitution (CH3, Cl, or Br) on the Structural\nand Adsorptive Properties of ZIF-8","volume":"122","author":"Chaplais","year":"2018","journal-title":"J. Phys.\nChem. C"},{"issue":"19","key":"2026102709082824500_cit35","doi-asserted-by":"publisher","first-page":"2732","DOI":"10.1002\/cphc.201700463","article-title":"Molecular\nMechanism of Swing Effect in Zeolitic Imidazolate Framework ZIF-8:\nContinuous Deformation upon Adsorption","volume":"18","author":"Coudert","year":"2017","journal-title":"ChemPhysChem"},{"issue":"13","key":"2026102709082824500_cit36","doi-asserted-by":"publisher","first-page":"3000","DOI":"10.1021\/acs.jpca.8b12311","article-title":"Flexible and Transferable ab Initio Force Field for\nZeolitic Imidazolate Frameworks: ZIF-FF","volume":"123","author":"Weng","year":"2019","journal-title":"J.\nPhys. Chem. A"},{"issue":"32","key":"2026102709082824500_cit37","doi-asserted-by":"publisher","first-page":"16503","DOI":"10.1039\/C4RA00664J","article-title":"Force field for ZIF-8\nflexible frameworks: atomistic simulation of adsorption, diffusion\nof pure gases as CH4, H2, CO2 and\nN2","volume":"4","author":"Wu","year":"2014","journal-title":"RSC Adv."},{"issue":"1","key":"2026102709082824500_cit38","doi-asserted-by":"publisher","first-page":"933","DOI":"10.1021\/jp209463a","article-title":"Force Field\nfor Molecular Dynamics Computations in Flexible ZIF-8 Framework","volume":"116","author":"Zheng","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"2026102709082824500_cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.micromeso.2022.112406","article-title":"Evaluation\nof ZIF-8 flexible force fields for structural and mechanical properties","volume":"348","author":"Acuna-Yeomans","year":"2023","journal-title":"Microporous Mesoporous Mater."},{"issue":"43","key":"2026102709082824500_cit40","doi-asserted-by":"publisher","first-page":"14294","DOI":"10.1021\/ja805129c","article-title":"Thermodynamics\nof Guest-Induced Structural Transitions in Hybrid Organic\u2013Inorganic\nFrameworks","volume":"130","author":"Coudert","year":"2008","journal-title":"J. Am. Chem. Soc."},{"issue":"2","key":"2026102709082824500_cit41","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1002\/cphc.201000590","article-title":"Thermodynamic Methods and Models\nto Study Flexible\nMetal\u2013Organic Frameworks","volume":"12","author":"Coudert","year":"2011","journal-title":"ChemPhysChem"},{"issue":"8","key":"2026102709082824500_cit42","doi-asserted-by":"publisher","first-page":"4734","DOI":"10.1021\/la200094x","article-title":"Structural Transitions in MIL-53\n(Cr): View from Outside and Inside","volume":"27","author":"Neimark","year":"2011","journal-title":"Langmuir"},{"issue":"14","key":"2026102709082824500_cit43","doi-asserted-by":"publisher","first-page":"6496","DOI":"10.1021\/jp911484g","article-title":"Hybrid Monte Carlo\nSimulations Combined with a Phase\nMixture Model to Predict the Structural Transitions of a Porous Metal\u2013Organic\nFramework Material upon Adsorption of Guest Molecules","volume":"114","author":"Ghoufi","year":"2010","journal-title":"J. Phys. Chem. C"},{"issue":"11","key":"2026102709082824500_cit44","doi-asserted-by":"publisher","first-page":"4143","DOI":"10.1021\/jacs.1c00522","article-title":"Charting the Complete Thermodynamic\nLandscape of Gas\nAdsorption for a Responsive Metal\u2013Organic Framework","volume":"143","author":"Goeminne","year":"2021","journal-title":"J. Am. Chem. Soc."},{"issue":"48","key":"2026102709082824500_cit45","doi-asserted-by":"publisher","first-page":"14336","DOI":"10.1039\/D2SC04174J","article-title":"Cutting-edge molecular\nmodelling to unveil new microscopic insights into the guest-controlled\nflexibility of metal-organic frameworks","volume":"13","author":"Zhao","year":"2022","journal-title":"Chem.\nSci."},{"issue":"23","key":"2026102709082824500_cit46","doi-asserted-by":"publisher","first-page":"1854","DOI":"10.1557\/s43580-024-01014-9","article-title":"Water adsorption within PIM-1 polymer\nand CAU-23 MOF material from osmotic molecular dynamics simulations","volume":"9","author":"Hoellard","year":"2024","journal-title":"Mrs Adv."},{"key":"2026102709082824500_cit47","doi-asserted-by":"publisher","first-page":"77","DOI":"10.1016\/j.jcis.2020.05.105","article-title":"Pore opening\nand breathing transitions in metal-organic frameworks: Coupling adsorption\nand deformation","volume":"578","author":"Formalik","year":"2020","journal-title":"J. Colloid Interface Sci."},{"issue":"2","key":"2026102709082824500_cit48","doi-asserted-by":"publisher","first-page":"216","DOI":"10.1016\/0370-2693(87)91197-X","article-title":"Hybrid Monte Carlo","volume":"195","author":"Duane","year":"1987","journal-title":"Phys. Lett.\nB"},{"issue":"16","key":"2026102709082824500_cit49","doi-asserted-by":"publisher","first-page":"7635","DOI":"10.1063\/1.1562607","article-title":"Two general methods\nfor grand canonical\nensemble simulation of molecules with internal flexibility","volume":"118","author":"Chempath","year":"2003","journal-title":"J. Chem. Phys."},{"issue":"2","key":"2026102709082824500_cit50","doi-asserted-by":"publisher","first-page":"81","DOI":"10.1080\/08927022.2015.1010082","article-title":"RASPA: molecular\nsimulation software for adsorption and diffusion in flexible nanoporous\nmaterials","volume":"42","author":"Dubbeldam","year":"2016","journal-title":"Mol. Simul."},{"issue":"24","key":"2026102709082824500_cit51","doi-asserted-by":"publisher","first-page":"4580","DOI":"10.1002\/ange.200700218","article-title":"Exceptional negative\nthermal expansion in isoreticular metal\u2013organic frameworks","volume":"119","author":"Dubbeldam","year":"2007","journal-title":"Angew. Chem."},{"issue":"9","key":"2026102709082824500_cit52","doi-asserted-by":"publisher","first-page":"3722","DOI":"10.1021\/ja401129h","article-title":"Sorption-Induced\nStructural Transition of Zeolitic\nImidazolate Framework-8: A Hybrid Molecular Simulation Study","volume":"135","author":"Zhang","year":"2013","journal-title":"J. Am. Chem. Soc."},{"issue":"33","key":"2026102709082824500_cit53","doi-asserted-by":"publisher","first-page":"6354","DOI":"10.1021\/acs.jpcb.2c04543","article-title":"Temperature\neffects in flexible adsorption\nprocesses for amorphous microporous polymers","volume":"126","author":"Morgan","year":"2022","journal-title":"J. Phys. Chem. B"},{"issue":"27","key":"2026102709082824500_cit54","doi-asserted-by":"publisher","first-page":"9384","DOI":"10.1021\/acs.langmuir.3c00865","article-title":"Molecular simulation\nof argon adsorption and diffusion in a microporous carbon with poroelastic\ncouplings","volume":"39","author":"Potier","year":"2023","journal-title":"Langmuir"},{"key":"2026102709082824500_cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2024.155321","article-title":"Two-way coupling dynamics of CH4\nadsorption and coal matrix deformation: Insights from hybrid GCMC\/MD\nsimulations","volume":"498","author":"Yang","year":"2024","journal-title":"Chem. Eng. J."},{"key":"2026102709082824500_cit56","doi-asserted-by":"publisher","first-page":"186","DOI":"10.1016\/j.fuel.2014.01.006","article-title":"Combined Monte Carlo\nand molecular dynamics simulation of methane adsorption on dry and\nmoist coal","volume":"122","author":"Zhang","year":"2014","journal-title":"Fuel"},{"key":"2026102709082824500_cit57","doi-asserted-by":"publisher","first-page":"309","DOI":"10.1016\/j.fuel.2015.07.092","article-title":"Molecular\nsimulation of CO2\u2013CH4 competitive adsorption and induced coal\nswelling","volume":"160","author":"Zhang","year":"2015","journal-title":"Fuel"},{"issue":"32","key":"2026102709082824500_cit58","doi-asserted-by":"publisher","first-page":"11388","DOI":"10.1021\/acs.langmuir.3c01248","article-title":"Adsorption-Induced\nDeformation of Zeolites 4A and 13X: Experimental and Molecular Simulation\nStudy","volume":"39","author":"Emelianova","year":"2023","journal-title":"Langmuir"},{"key":"2026102709082824500_cit59","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2022.123208","article-title":"Molecular investigation\non CO2-CH4 displacement and kerogen deformation\nin enhanced shale gas recovery","volume":"315","author":"Wu","year":"2022","journal-title":"Fuel"},{"key":"2026102709082824500_cit60","doi-asserted-by":"publisher","DOI":"10.1016\/j.carbon.2025.120160","article-title":"Modeling structural\nflexibility in 3D carbon models:\nA hybrid MC\/MD approach to adsorption-induced deformation","volume":"238","author":"Corrente","year":"2025","journal-title":"Carbon"},{"key":"2026102709082824500_cit61","doi-asserted-by":"publisher","first-page":"88","DOI":"10.1016\/j.jcis.2025.01.228","article-title":"Unveiling non-monotonic\ndeformation\nof flexible MOFs during gas adsorption: From contraction and softening\nto expansion and hardening","volume":"686","author":"Parashar","year":"2025","journal-title":"J. Colloid Interface\nSci."},{"issue":"51","key":"2026102709082824500_cit62","doi-asserted-by":"publisher","first-page":"61305","DOI":"10.1021\/acsami.1c20583","article-title":"Incorporating\nFlexibility Effects into Metal\u2013Organic\nFramework Adsorption Simulations Using Different Models","volume":"13","author":"Yu","year":"2021","journal-title":"ACS Appl. Mater. Interfaces"},{"issue":"22","key":"2026102709082824500_cit63","doi-asserted-by":"publisher","first-page":"2627","DOI":"10.1557\/s43580-025-01462-x","article-title":"A discussion\non the dynamical ergodicity\/memory (breakdown) in hybrid MD\/GCMC simulation\nof adsorption-induced transitions in metal\u2013organic frameworks","volume":"10","author":"Ghoufi","year":"2025","journal-title":"MRS Adv."},{"issue":"5","key":"2026102709082824500_cit64","doi-asserted-by":"publisher","first-page":"1117","DOI":"10.1080\/00268979600100761","article-title":"Explicit reversible\nintegrators for extended systems dynamics","volume":"87","author":"Martyna","year":"1996","journal-title":"Mol.\nPhys."},{"issue":"19","key":"2026102709082824500_cit65","doi-asserted-by":"publisher","first-page":"5629","DOI":"10.1088\/0305-4470\/39\/19\/S18","article-title":"A Liouville-operator derived measure-preserving\nintegrator\nfor molecular dynamics simulations in the isothermal\u2013isobaric\nensemble","volume":"39","author":"Tuckerman","year":"2006","journal-title":"J. Phys. A: Math. Gen."},{"key":"2026102709082824500_cit66","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198803195.001.0001","volume-title":"Computer Simulation\nof Liquids","author":"Allen","year":"2017"},{"issue":"8","key":"2026102709082824500_cit67","doi-asserted-by":"publisher","first-page":"1769","DOI":"10.1021\/acs.langmuir.6b04119","article-title":"Determination of\nIsosteric Heat of Adsorption by Quenched Solid Density Functional\nTheory","volume":"33","author":"Cimino","year":"2017","journal-title":"Langmuir"},{"key":"2026102709082824500_cit68","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2021.108171","article-title":"LAMMPS-a flexible simulation\ntool for particle-based materials modeling at the atomic, meso, and\ncontinuum scales","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput. Phys. Commun."},{"issue":"13","key":"2026102709082824500_cit69","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.69.134103","article-title":"Rapid estimation\nof elastic constants\nby molecular dynamics simulation under constant stress","volume":"69","author":"Shinoda","year":"2004","journal-title":"Phys. Rev. B"},{"issue":"12","key":"2026102709082824500_cit70","doi-asserted-by":"publisher","first-page":"5583","DOI":"10.1021\/acs.jctc.5b00748","article-title":"A Comparison\nof Barostats for the Mechanical Characterization of Metal\u2013Organic\nFrameworks","volume":"11","author":"Rogge","year":"2015","journal-title":"J. Chem. Theory Comput."},{"issue":"3","key":"2026102709082824500_cit71","doi-asserted-by":"publisher","first-page":"779","DOI":"10.1063\/1.556037","article-title":"A New Equation of State for Argon\nCovering the Fluid Region for Temperatures From the Melting Line to\n700 K at Pressures up to 1000 MPa","volume":"28","author":"Tegeler","year":"1999","journal-title":"J. Phys.\nChem. Ref. Data"},{"key":"2026102709082824500_cit72","unstructured":"Bell, I. H.; Quoilin, S.; Wronski, J.; Lemort, V.\n          Coolprop: An open-source\nreference-quality thermophysical property library\n          In ASME ORC 2nd International Seminar on ORC Power Systems\n          2013."},{"issue":"2","key":"2026102709082824500_cit73","doi-asserted-by":"publisher","first-page":"324","DOI":"10.1039\/C1JM13343H","article-title":"Aluminium hydride nanoparticles nested\nin the porous zeolitic imidazolate framework-8","volume":"22","author":"Banach","year":"2012","journal-title":"J. Mater. Chem."},{"key":"2026102709082824500_cit74","article-title":"NIST\/ARPA-E\nDatabase of Novel and Emerging Adsorbent Materials - SRD 205","author":"Siderius","year":"2016"},{"issue":"24","key":"2026102709082824500_cit75","doi-asserted-by":"publisher","first-page":"10487","DOI":"10.1021\/acs.chemmater.7b04287","article-title":"How Reproducible Are Isotherm Measurements\nin Metal\u2013Organic Frameworks?","volume":"29","author":"Park","year":"2017","journal-title":"Chem. Mater."},{"issue":"11","key":"2026102709082824500_cit76","doi-asserted-by":"publisher","first-page":"5955","DOI":"10.1021\/ef100769x","article-title":"Deformation of Coal Induced by Methane\nAdsorption at Geological Conditions","volume":"24","author":"Yang","year":"2010","journal-title":"Energy\nFuels"},{"key":"2026102709082824500_cit77","doi-asserted-by":"crossref","unstructured":"Yang, K.; Lu, X.; Lin, Y.; Neimark, A. V.\n          Effects of CO2 adsorption on coal\ndeformation during geological sequestration\n          J. Geophys. Res.: Solid Earth\n          2011; Vol. 116(B8), 10.1029\/2010JB008002.","DOI":"10.1029\/2010JB008002"},{"issue":"26","key":"2026102709082824500_cit78","doi-asserted-by":"publisher","first-page":"10864","DOI":"10.1021\/la061092u","article-title":"Density Functional\nTheory Model of Adsorption Deformation","volume":"22","author":"Ravikovitch","year":"2006","journal-title":"Langmuir"},{"key":"2026102709082824500_cit79","doi-asserted-by":"publisher","first-page":"291","DOI":"10.1016\/j.jcis.2018.03.026","article-title":"Binary\ngas mixture adsorption-induced deformation of microporous carbons\nby Monte Carlo simulation","volume":"522","author":"Cornette","year":"2018","journal-title":"J. Colloid Interface\nSci."},{"issue":"13","key":"2026102709082824500_cit80","doi-asserted-by":"publisher","first-page":"6603","DOI":"10.1021\/la800406c","article-title":"Adsorption-Induced Deformation of\nMicroporous Carbons: Pore Size Distribution Effect","volume":"24","author":"Kowalczyk","year":"2008","journal-title":"Langmuir"},{"issue":"1","key":"2026102709082824500_cit81","doi-asserted-by":"publisher","first-page":"445","DOI":"10.1021\/jz9003087","article-title":"Stress-based model\nfor the breathing of metal\u2013 organic frameworks","volume":"1","author":"Neimark","year":"2010","journal-title":"J. Phys. Chem. Lett."},{"issue":"1","key":"2026102709082824500_cit82","doi-asserted-by":"publisher","first-page":"749","DOI":"10.1021\/acs.jpcc.9b10053","article-title":"Adsorption-induced\ndeformation of microporous solids:\na new insight from a century-old theory","volume":"124","author":"Neimark","year":"2020","journal-title":"J.\nPhys. Chem. C"},{"issue":"45","key":"2026102709082824500_cit83","doi-asserted-by":"publisher","first-page":"13766","DOI":"10.1021\/acs.langmuir.8b02534","article-title":"Poroelasticity of methane-loaded\nmature and immature\nkerogen from molecular simulations","volume":"34","author":"Obliger","year":"2018","journal-title":"Langmuir"},{"issue":"9","key":"2026102709082824500_cit84","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.108.095502","article-title":"Exceptionally Low Shear Modulus in\na Prototypical Imidazole-Based Metal-Organic Framework","volume":"108","author":"Tan","year":"2012","journal-title":"Phys. Rev. Lett."},{"key":"2026102709082824500_cit85","doi-asserted-by":"publisher","first-page":"208","DOI":"10.1016\/j.jmgm.2013.05.007","article-title":"Characterization\nand comparison of pore landscapes\nin crystalline porous materials","volume":"44","author":"Pinheiro","year":"2013","journal-title":"J. Mol. Graphics\nModell."},{"issue":"1","key":"2026102709082824500_cit86","doi-asserted-by":"publisher","first-page":"134","DOI":"10.1016\/j.micromeso.2011.08.020","article-title":"Algorithms\nand tools for high-throughput geometry-based analysis of crystalline\nporous materials","volume":"149","author":"Willems","year":"2012","journal-title":"Microporous Mesoporous Mater."},{"issue":"13","key":"2026102709082824500_cit87","doi-asserted-by":"publisher","first-page":"5935","DOI":"10.1021\/acs.jpcc.2c00373","article-title":"Unraveling the Molecular Details\nof the \u201cGate Opening\u201d Phenomenon in ZIF-8 with X-ray\nAbsorption Spectroscopy","volume":"126","author":"Boada","year":"2022","journal-title":"J. Phys. Chem. C"}],"container-title":["Journal of Chemical Theory\nand Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.6c01243","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jctcce\/article-pdf\/22\/20\/10636\/68765949\/acs.jctc.6c01243.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jctcce\/article-pdf\/22\/20\/10636\/68765949\/acs.jctc.6c01243.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,27]],"date-time":"2026-10-27T13:36:19Z","timestamp":1793108179000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jctcce\/article\/22\/20\/10636\/5445770\/A-Thermodynamically-Consistent-Approach-to"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,7]]},"references-count":87,"journal-issue":{"issue":"20","published-online":{"date-parts":[[2026,10,7]]},"published-print":{"date-parts":[[2026,10,27]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.6c01243","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.15004165\/v1","asserted-by":"object"}]},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,7]]}}}