{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T02:04:36Z","timestamp":1791943476839,"version":"4.3.4"},"reference-count":127,"publisher":"Royal Society of Chemistry (RSC)","issue":"15","license":[{"start":{"date-parts":[[2027,3,19]],"date-time":"2027-03-19T00:00:00Z","timestamp":1805414400000},"content-version":"am","delay-in-days":442,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>The adsorption of large organic molecules such as ofloxacin onto disordered nanoporous carbons presents significant challenges due to the complex interplay of adsorbate\u2013adsorbent charge interactions, dipole moments, and pH-dependent speciation.<\/jats:p>","DOI":"10.1039\/d5cp04787k","type":"journal-article","created":{"date-parts":[[2026,3,19]],"date-time":"2026-03-19T17:29:11Z","timestamp":1773941351000},"page":"9358-9381","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Mechanistic insights into pH-dependent ofloxacin adsorption on nanoporous carbons"],"prefix":"10.1039","volume":"28","author":[{"given":"Fatokhoma A.","family":"Camara","sequence":"first","affiliation":[{"name":"Universit\u00e9 d\u2019Orl\u00e9ans, CNRS, ICMN, UMR 7374, 3 avenue de la Recherche Scientifique, 45071 Orl\u00e9ans cedex 2, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7657-1430","authenticated-orcid":false,"given":"Hamidr\u00e9za","family":"Ram\u00e9zani","sequence":"additional","affiliation":[{"name":"Universit\u00e9 d\u2019Orl\u00e9ans, CNRS, ICMN, UMR 7374, 3 avenue de la Recherche Scientifique, 45071 Orl\u00e9ans cedex 2, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nathalie","family":"Mathieu","sequence":"additional","affiliation":[{"name":"Universit\u00e9 d\u2019Orl\u00e9ans, CNRS, ICMN, UMR 7374, 3 avenue de la Recherche Scientifique, 45071 Orl\u00e9ans cedex 2, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sandrine","family":"Delpeux-Ouldriane","sequence":"additional","affiliation":[{"name":"Universit\u00e9 d\u2019Orl\u00e9ans, CNRS, ICMN, UMR 7374, 3 avenue de la Recherche Scientifique, 45071 Orl\u00e9ans cedex 2, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9716-0112","authenticated-orcid":false,"given":"Suresh K.","family":"Bhatia","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering, The University of Queensland, St. Lucia, QLD 4072, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D5CP04787K\/cit1\/1","doi-asserted-by":"crossref","first-page":"1721","DOI":"10.1016\/j.envpol.2008.11.045","volume":"157","author":"Mi\u00e8ge","year":"2009","journal-title":"Environ. Pollut."},{"key":"D5CP04787K\/cit2\/1","doi-asserted-by":"crossref","first-page":"2585","DOI":"10.1016\/j.biortech.2009.10.057","volume":"101","author":"Mascolo","year":"2010","journal-title":"Bioresour. Technol."},{"key":"D5CP04787K\/cit3\/1","doi-asserted-by":"crossref","first-page":"704","DOI":"10.1016\/j.chemosphere.2017.10.092","volume":"191","author":"Riaz","year":"2018","journal-title":"Chemosphere"},{"key":"D5CP04787K\/cit4\/1","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1016\/j.chroma.2006.11.068","volume":"1139","author":"Hing-Biu","year":"2007","journal-title":"J. Chromatogr. A"},{"key":"D5CP04787K\/cit5\/1","doi-asserted-by":"crossref","first-page":"007","DOI":"10.17352\/ojabc.000031","volume":"8","author":"Saqer","year":"2024","journal-title":"Open J. Anal. Bioanal. Chem."},{"key":"D5CP04787K\/cit6\/1","doi-asserted-by":"crossref","first-page":"111091","DOI":"10.1016\/j.envres.2021.111091","volume":"197","author":"Ashiq","year":"2021","journal-title":"Environ. Res."},{"key":"D5CP04787K\/cit7\/1","doi-asserted-by":"crossref","first-page":"4470","DOI":"10.1016\/j.watres.2011.05.033","volume":"45","author":"H\u00f6rsing","year":"2011","journal-title":"Water Res."},{"key":"D5CP04787K\/cit8\/1","doi-asserted-by":"crossref","first-page":"113075","DOI":"10.1016\/j.jece.2024.113075","volume":"12","author":"Moradi","year":"2024","journal-title":"J. Environ. Chem. Eng."},{"key":"D5CP04787K\/cit9\/1","doi-asserted-by":"crossref","first-page":"135100","DOI":"10.1016\/j.chemosphere.2022.135100","volume":"303","author":"Sun","year":"2022","journal-title":"Chemosphere"},{"key":"D5CP04787K\/cit10\/1","doi-asserted-by":"crossref","first-page":"68","DOI":"10.1016\/j.jcis.2024.03.111","volume":"665","author":"Hou","year":"2024","journal-title":"J. Colloid Interface Sci."},{"key":"D5CP04787K\/cit11\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.seppur.2016.01.028","volume":"161","author":"Bhatia","year":"2016","journal-title":"Sep. Purif. Technol."},{"key":"D5CP04787K\/cit12\/1","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1016\/j.watres.2011.10.055","volume":"46","author":"Jia","year":"2012","journal-title":"Water Res."},{"key":"D5CP04787K\/cit13\/1","doi-asserted-by":"crossref","first-page":"19776","DOI":"10.1021\/acs.langmuir.5c01627","volume":"41","author":"Ghorbani","year":"2025","journal-title":"Langmuir"},{"key":"D5CP04787K\/cit15\/1","doi-asserted-by":"crossref","first-page":"105932","DOI":"10.1016\/j.cemconcomp.2025.105932","volume":"157","author":"Mesnage","year":"2025","journal-title":"Cem. Concr. Compos."},{"key":"D5CP04787K\/cit16\/1","doi-asserted-by":"crossref","first-page":"342","DOI":"10.1016\/j.jhazmat.2011.12.063","volume":"211\u2013212","author":"Peng","year":"2012","journal-title":"J. Hazard. Mater."},{"key":"D5CP04787K\/cit17\/1","doi-asserted-by":"crossref","first-page":"111977","DOI":"10.1016\/j.molliq.2019.111977","volume":"298","author":"Veclani","year":"2020","journal-title":"J. Mol. Liq."},{"key":"D5CP04787K\/cit18\/1","doi-asserted-by":"crossref","first-page":"4904","DOI":"10.1021\/acs.langmuir.3c03867","volume":"40","author":"Sun","year":"2024","journal-title":"Langmuir"},{"key":"D5CP04787K\/cit19\/1","doi-asserted-by":"crossref","first-page":"12939","DOI":"10.1021\/acs.langmuir.4c00526","volume":"40","author":"Raheem","year":"2024","journal-title":"Langmuir"},{"key":"D5CP04787K\/cit20\/1","doi-asserted-by":"crossref","first-page":"537","DOI":"10.1007\/s10450-020-00227-2","volume":"26","author":"El Oufir","year":"2020","journal-title":"Adsorption"},{"key":"D5CP04787K\/cit22\/1","doi-asserted-by":"crossref","first-page":"127938","DOI":"10.1016\/j.biortech.2022.127938","volume":"363","author":"Liu","year":"2022","journal-title":"Bioresour. Technol."},{"key":"D5CP04787K\/cit23\/1","doi-asserted-by":"crossref","first-page":"W331","DOI":"10.1093\/nar\/gkx312","volume":"45","author":"Dodda","year":"2017","journal-title":"Nucleic Acids Res."},{"key":"D5CP04787K\/cit24\/1","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1002\/jcc.1056","volume":"22","author":"te Velde","year":"2001","journal-title":"J. Comput. Chem."},{"key":"D5CP04787K\/cit25\/1","doi-asserted-by":"crossref","first-page":"303","DOI":"10.1016\/j.saa.2011.10.019","volume":"85","author":"Yang","year":"2012","journal-title":"Spectrochim. Acta, Part A"},{"key":"D5CP04787K\/cit26\/1","doi-asserted-by":"crossref","first-page":"3334","DOI":"10.1021\/acs.langmuir.4c04265","volume":"41","author":"Camara","year":"2025","journal-title":"Langmuir"},{"key":"D5CP04787K\/cit27\/1","doi-asserted-by":"crossref","first-page":"2879","DOI":"10.1103\/PhysRevLett.61.2879","volume":"61","author":"Tersoff","year":"1988","journal-title":"Phys. Rev. Lett."},{"key":"D5CP04787K\/cit28\/1","doi-asserted-by":"crossref","first-page":"6991","DOI":"10.1103\/PhysRevB.37.6991","volume":"37","author":"Tersoff","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP04787K\/cit29\/1","doi-asserted-by":"crossref","first-page":"898","DOI":"10.1016\/j.cpc.2010.12.021","volume":"182","author":"Brown","year":"2011","journal-title":"Comput. Phys. Commun."},{"key":"D5CP04787K\/cit30\/1","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1016\/j.cpc.2011.10.012","volume":"183","author":"Brown","year":"2012","journal-title":"Comput. Phys. Commun."},{"key":"D5CP04787K\/cit31\/1","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/j.commatsci.2014.10.068","volume":"100","author":"Nguyen","year":"2015","journal-title":"Comput. Mater. Sci."},{"key":"D5CP04787K\/cit32\/1","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1016\/j.cpc.2016.10.020","volume":"212","author":"Nguyen","year":"2017","journal-title":"Comput. Phys. Commun."},{"key":"D5CP04787K\/cit33\/1","first-page":"565","volume-title":"Proceeding of the International Conference on Parallel Computing (ParCo 2019)","author":"Nikolskiy","year":"2019","unstructured":"V.Nikolskiy  and  V.Stegailov ,  Proceeding of the International Conference on Parallel Computing (ParCo 2019) ,  Prague, Czech Republic, Prague, Czech Republic ,  2019 ,  pp. 565\u2013573"},{"key":"D5CP04787K\/cit34\/1","doi-asserted-by":"crossref","first-page":"3282","DOI":"10.1021\/acs.jpcb.3c08419","volume":"128","author":"Gissinger","year":"2024","journal-title":"J. Phys. Chem. B"},{"key":"D5CP04787K\/cit35\/1","doi-asserted-by":"crossref","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput. Phys. Commun."},{"key":"D5CP04787K\/cit36\/1","doi-asserted-by":"crossref","first-page":"216","DOI":"10.1016\/j.colsurfa.2011.04.034","volume":"391","author":"Gonzalez","year":"2011","journal-title":"Colloids Surf., A"},{"key":"D5CP04787K\/cit37\/1","doi-asserted-by":"crossref","first-page":"4521","DOI":"10.1021\/acs.jcim.1c00794","volume":"61","author":"Pathirannahalage","year":"2021","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP04787K\/cit38\/1","doi-asserted-by":"crossref","first-page":"6021","DOI":"10.1021\/acs.jpcb.7b02548","volume":"121","author":"Zhang","year":"2017","journal-title":"J. Phys. Chem. B"},{"key":"D5CP04787K\/cit39\/1","doi-asserted-by":"crossref","first-page":"4083","DOI":"10.1021\/acs.jpcb.8b01127","volume":"122","author":"Zhang","year":"2018","journal-title":"J. Phys. Chem. B"},{"key":"D5CP04787K\/cit40\/1","doi-asserted-by":"crossref","first-page":"114501","DOI":"10.1063\/5.0057868","volume":"155","author":"Gittus","year":"2021","journal-title":"J. Chem. Phys."},{"key":"D5CP04787K\/cit41\/1","doi-asserted-by":"crossref","first-page":"133373","DOI":"10.1016\/j.colsurfa.2024.133373","volume":"686","author":"Richard","year":"2024","journal-title":"Colloids Surf., A"},{"key":"D5CP04787K\/cit42\/1","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"Ryckaert","year":"1977","journal-title":"J. Comput. Phys."},{"key":"D5CP04787K\/cit43\/1","doi-asserted-by":"crossref","first-page":"2157","DOI":"10.1002\/jcc.21224","volume":"30","author":"Mart\u00c3\u00adnez","year":"2009","journal-title":"J. Comput. Chem."},{"key":"D5CP04787K\/cit44\/1","doi-asserted-by":"crossref","first-page":"117548","DOI":"10.1016\/j.molliq.2021.117548","volume":"344","author":"El Oufir","year":"2021","journal-title":"J. Mol. Liq."},{"key":"D5CP04787K\/cit45\/1","doi-asserted-by":"crossref","first-page":"131645","DOI":"10.1016\/j.colsurfa.2023.131645","volume":"673","author":"Ram\u00e9zani","year":"2023","journal-title":"Colloids Surf., A"},{"key":"D5CP04787K\/cit47\/1","author":"Picard","year":"2015","unstructured":"Q.Picard , PhD thesis,  Universit\u00e9 d'Orl\u00e9ans ,  2015"},{"key":"D5CP04787K\/cit48\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.cej.2016.10.018","volume":"310","author":"Gineys","year":"2017","journal-title":"Chem. Eng. J."},{"issue":"2","key":"D5CP04787K\/cit49\/1","first-page":"1","volume":"4","author":"Picard","year":"2018","journal-title":"C"},{"key":"D5CP04787K\/cit50\/1","doi-asserted-by":"crossref","first-page":"110572","DOI":"10.1016\/j.commatsci.2021.110572","volume":"199","author":"El Oufir","year":"2021","journal-title":"Comput. Mater. Sci."},{"key":"D5CP04787K\/cit51\/1","doi-asserted-by":"crossref","first-page":"1068","DOI":"10.1103\/PhysRev.168.1068","volume":"168","author":"Kaplow","year":"1968","journal-title":"Phys. Rev."},{"key":"D5CP04787K\/cit52\/1","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1080\/08927028808080958","volume":"1","author":"McGreevy","year":"1988","journal-title":"Mol. Simul."},{"key":"D5CP04787K\/cit53\/1","doi-asserted-by":"crossref","first-page":"5761","DOI":"10.1021\/la991581c","volume":"16","author":"Thomson","year":"2000","journal-title":"Langmuir"},{"key":"D5CP04787K\/cit54\/1","doi-asserted-by":"crossref","first-page":"8565","DOI":"10.1021\/la034595y","volume":"19","author":"Pikunic","year":"2003","journal-title":"Langmuir"},{"key":"D5CP04787K\/cit55\/1","doi-asserted-by":"crossref","first-page":"927","DOI":"10.1080\/089270204000002584","volume":"28","author":"Opletal","year":"2002","journal-title":"Mol. Simul."},{"key":"D5CP04787K\/cit57\/1","first-page":"2605","volume":"17","author":"Opletal","year":"2005","journal-title":"J. Phys.: Condens. Matter"},{"key":"D5CP04787K\/cit58\/1","doi-asserted-by":"crossref","first-page":"9942","DOI":"10.1021\/la053402z","volume":"22","author":"Jain","year":"2006","journal-title":"Langmuir"},{"key":"D5CP04787K\/cit59\/1","doi-asserted-by":"crossref","first-page":"7912","DOI":"10.1021\/la800351d","volume":"24","author":"Nguyen","year":"2008","journal-title":"Langmuir"},{"key":"D5CP04787K\/cit60\/1","first-page":"1","volume-title":"Proceedings of the 8th International Symposium on the Characterisation of Porous Solids","author":"Palmer","year":"2009","unstructured":"J. C.Palmer ,  S. J.Jain ,  K. E.Gubbins ,  N.Cohaut ,  J. E.Fischer ,  R. K.Dash  and  Y.Gogotsi ,  Proceedings of the 8th International Symposium on the Characterisation of Porous Solids ,  2009 ,  pp. 1\u20138"},{"key":"D5CP04787K\/cit61\/1","doi-asserted-by":"crossref","first-page":"3045","DOI":"10.1016\/j.carbon.2012.02.091","volume":"50","author":"Nguyen","year":"2012","journal-title":"Carbon"},{"key":"D5CP04787K\/cit62\/1","doi-asserted-by":"crossref","first-page":"035401","DOI":"10.1103\/PhysRevB.63.035401","volume":"63","author":"Marks","year":"2000","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP04787K\/cit63\/1","first-page":"2901","volume":"14","author":"Marks","year":"2002","journal-title":"J. Phys.: Condens. Matter"},{"key":"D5CP04787K\/cit64\/1","doi-asserted-by":"crossref","first-page":"1854","DOI":"10.1016\/j.cpc.2014.02.025","volume":"185","author":"Opletal","year":"2014","journal-title":"Comput. Phys. Commun."},{"key":"D5CP04787K\/cit65\/1","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/j.carbon.2014.11.013","volume":"83","author":"Farmahini","year":"2015","journal-title":"Carbon"},{"key":"D5CP04787K\/cit66\/1","doi-asserted-by":"crossref","first-page":"831","DOI":"10.1021\/acs.langmuir.6b03459","volume":"33","author":"Bhatia","year":"2017","journal-title":"Langmuir"},{"key":"D5CP04787K\/cit68\/1","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1016\/j.carbon.2016.02.093","volume":"103","author":"Farmahini","year":"2016","journal-title":"Carbon"},{"key":"D5CP04787K\/cit69\/1","volume-title":"Computer simulation of liquids","author":"Allen","year":"1989","unstructured":"M.Allen  and  D.Tildesley ,  Computer simulation of liquids ,  Clarendon Press ,  1989"},{"key":"D5CP04787K\/cit70\/1","volume-title":"Understanding molecular simulation: from algorithms to applications","author":"Frenkel","year":"2002","unstructured":"D.Frenkel  and  B.Smit ,  Understanding molecular simulation: from algorithms to applications ,  Academic Press ,  2002"},{"key":"D5CP04787K\/cit71\/1","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1007\/BF01886380","volume":"6","author":"Cuadros","year":"1996","journal-title":"Mol. Eng."},{"key":"D5CP04787K\/cit72\/1","doi-asserted-by":"crossref","first-page":"12021","DOI":"10.1021\/j100031a034","volume":"99","author":"Harris","year":"1995","journal-title":"J. Phys. Chem."},{"key":"D5CP04787K\/cit73\/1","volume-title":"Virial Coefficients of Pure Gases and Mixtures","author":"Dymond","year":"2002","unstructured":"J. H.Dymond ,  K. N.Marsh ,  R. C.Wilhoit  and  K. C.Wong ,  Virial Coefficients of Pure Gases and Mixtures ,  Springer Berlin Heidelberg ,  2002"},{"key":"D5CP04787K\/cit74\/1","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1016\/0304-4203(74)90015-2","volume":"2","author":"Weiss","year":"1974","journal-title":"Mar. Chem."},{"key":"D5CP04787K\/cit75\/1","doi-asserted-by":"crossref","first-page":"101564","DOI":"10.1016\/j.jcou.2021.101564","volume":"50","author":"Ram\u00e9zani","year":"2021","journal-title":"J. CO2 Util."},{"key":"D5CP04787K\/cit76\/1","doi-asserted-by":"crossref","first-page":"237","DOI":"10.1016\/0378-5173(90)90130-V","volume":"63","author":"Ross","year":"1990","journal-title":"Int. J. Pharm."},{"key":"D5CP04787K\/cit77\/1","first-page":"670","volume":"7","author":"Okeri","year":"2008","journal-title":"Afr. J. Biotechnol."},{"key":"D5CP04787K\/cit79\/1","doi-asserted-by":"crossref","first-page":"162501","DOI":"10.1063\/5.0258496","volume":"162","author":"Baerends","year":"2025","journal-title":"J. Chem. Phys."},{"key":"D5CP04787K\/cit80\/1","doi-asserted-by":"crossref","first-page":"295","DOI":"10.1063\/1.555643","volume":"10","author":"Marshall","year":"1981","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"D5CP04787K\/cit81\/1","doi-asserted-by":"crossref","first-page":"44571","DOI":"10.1021\/acsomega.3c04071","volume":"8","author":"Preiksa","year":"2023","journal-title":"ACS Omega"},{"key":"D5CP04787K\/cit82\/1","doi-asserted-by":"crossref","first-page":"1040","DOI":"10.1021\/jp709896w","volume":"112","author":"Chenoweth","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"D5CP04787K\/cit83\/1","first-page":"167","volume-title":"Reactive Force Fields: Concepts of ReaxFF","author":"van Duin","year":"2009","unstructured":"A.van Duin ,  Reactive Force Fields: Concepts of ReaxFF ,  John Wiley & Sons, Ltd ,  2009 , ch. 9,  pp. 167\u2013181"},{"key":"D5CP04787K\/cit84\/1","doi-asserted-by":"crossref","first-page":"15011","DOI":"10.1038\/npjcompumats.2015.11","volume":"2","author":"Senftle","year":"2016","journal-title":"npj Comput. Mater."},{"key":"D5CP04787K\/cit85\/1","doi-asserted-by":"crossref","first-page":"1660","DOI":"10.1109\/TPAS.1974.293898","volume":"PAS-93","author":"Singer","year":"1974","journal-title":"IEEE Trans. Power Appar. Syst."},{"key":"D5CP04787K\/cit86\/1","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1109\/14.19861","volume":"24","author":"Malik","year":"1989","journal-title":"IEEE Trans. Electr. Insul."},{"key":"D5CP04787K\/cit87\/1","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/S0304-3886(00)00009-7","volume":"49","author":"Nishimura","year":"2000","journal-title":"J. Electrost."},{"key":"D5CP04787K\/cit88\/1","volume-title":"Introduction to Electrodynamics","author":"Griffiths","year":"2013","unstructured":"D. J.Griffiths ,  Introduction to Electrodynamics ,  Pearson, Boston, MA , 4th edn,  2013"},{"key":"D5CP04787K\/cit89\/1","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9781139012973","volume-title":"Electricity and Magnetism","author":"Purcell","year":"2013","unstructured":"E. M.Purcell  and  D. J.Morin ,  Electricity and Magnetism ,  Cambridge University Press ,  2013"},{"key":"D5CP04787K\/cit90\/1","doi-asserted-by":"crossref","first-page":"782","DOI":"10.1007\/s42452-019-0797-5","volume":"1","author":"Niksirat","year":"2019","journal-title":"SN Appl. Sci."},{"key":"D5CP04787K\/cit91\/1","doi-asserted-by":"crossref","first-page":"1629","DOI":"10.1007\/s11227-016-1854-0","volume":"73","author":"Nguemalieu Kouetcha","year":"2017","journal-title":"J. Supercomputing"},{"key":"D5CP04787K\/cit93\/1","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graphics"},{"key":"D5CP04787K\/cit94\/1","doi-asserted-by":"crossref","first-page":"3556","DOI":"10.1016\/j.jcp.2011.01.048","volume":"230","author":"Levine","year":"2011","journal-title":"J. Comput. Phys."},{"key":"D5CP04787K\/cit95\/1","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1016\/j.jmgm.2010.06.010","volume":"29","author":"Stone","year":"2010","journal-title":"J. Mol. Graphics Modell."},{"key":"D5CP04787K\/cit96\/1","doi-asserted-by":"crossref","first-page":"108032","DOI":"10.1016\/j.cpc.2021.108032","volume":"266","author":"Wang","year":"2021","journal-title":"Comput. Phys. Commun."},{"key":"D5CP04787K\/cit97\/1","doi-asserted-by":"crossref","first-page":"10037","DOI":"10.1073\/pnas.181342398","volume":"98","author":"Baker","year":"2001","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D5CP04787K\/cit98\/1","doi-asserted-by":"crossref","first-page":"7726","DOI":"10.1021\/la052651k","volume":"22","author":"Bhattacharya","year":"2006","journal-title":"Langmuir"},{"key":"D5CP04787K\/cit99\/1","doi-asserted-by":"crossref","first-page":"1248","DOI":"10.1080\/08927022.2011.592832","volume":"37","author":"Sarkisov","year":"2011","journal-title":"Mol. Simul."},{"key":"D5CP04787K\/cit100\/1","doi-asserted-by":"crossref","first-page":"9849","DOI":"10.1021\/acs.chemmater.0c03575","volume":"32","author":"Sarkisov","year":"2020","journal-title":"Chem. Mater."},{"key":"D5CP04787K\/cit101\/1","doi-asserted-by":"crossref","first-page":"3438","DOI":"10.1103\/PhysRevB.14.3438","volume":"14","author":"Hoshen","year":"1976","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP04787K\/cit102\/1","doi-asserted-by":"crossref","first-page":"134","DOI":"10.1016\/j.micromeso.2011.08.020","volume":"149","author":"Willems","year":"2012","journal-title":"Microporous Mesoporous Mater."},{"key":"D5CP04787K\/cit103\/1","doi-asserted-by":"crossref","first-page":"208","DOI":"10.1016\/j.jmgm.2013.05.007","volume":"44","author":"Pinheiro","year":"2013","journal-title":"J. Mol. Graphics Modell."},{"key":"D5CP04787K\/cit104\/1","doi-asserted-by":"crossref","first-page":"14529","DOI":"10.1021\/acs.langmuir.7b01682","volume":"33","author":"Ongari","year":"2017","journal-title":"Langmuir"},{"key":"D5CP04787K\/cit105\/1","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1016\/j.commatsci.2018.04.029","volume":"151","author":"Nguemalieu Kouetcha","year":"2018","journal-title":"Comput. Mater. Sci."},{"key":"D5CP04787K\/cit106\/1","doi-asserted-by":"crossref","first-page":"1946","DOI":"10.1016\/j.cpc.2013.03.004","volume":"184","author":"Opletal","year":"2013","journal-title":"Comput. Phys. Commun."},{"key":"D5CP04787K\/cit107\/1","doi-asserted-by":"crossref","first-page":"809","DOI":"10.1002\/andp.19153510606","volume":"351","author":"Debye","year":"1915","journal-title":"Ann. Phys."},{"key":"D5CP04787K\/cit108\/1","doi-asserted-by":"crossref","first-page":"232","DOI":"10.1107\/S0108767309009714","volume":"65","author":"Farrow","year":"2009","journal-title":"Acta Crystallogr., Sect. A:Found. Crystallogr."},{"key":"D5CP04787K\/cit109\/1","doi-asserted-by":"crossref","first-page":"1892","DOI":"10.1063\/1.1712213","volume":"47","author":"Cromer","year":"1967","journal-title":"J. Chem. Phys."},{"key":"D5CP04787K\/cit110\/1","doi-asserted-by":"crossref","first-page":"4857","DOI":"10.1063\/1.1670980","volume":"50","author":"Cromer","year":"1969","journal-title":"J. Chem. Phys."},{"key":"D5CP04787K\/cit111\/1","doi-asserted-by":"crossref","first-page":"1361","DOI":"10.1021\/ja02242a004","volume":"40","author":"Langmuir","year":"1918","journal-title":"J. Am. Chem. Soc."},{"key":"D5CP04787K\/cit112\/1","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1515\/zpch-1907-5723","volume":"57U","author":"Freundlich","year":"1907","journal-title":"Z. Phys. Chem."},{"key":"D5CP04787K\/cit113\/1","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1063\/1.1746922","volume":"16","author":"Sips","year":"1948","journal-title":"J. Chem. Phys."},{"key":"D5CP04787K\/cit114\/1","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1016\/j.ensm.2019.05.007","volume":"21","author":"Saurel","year":"2019","journal-title":"Energy Storage Mater."},{"key":"D5CP04787K\/cit115\/1","doi-asserted-by":"crossref","first-page":"646","DOI":"10.1107\/S1600576716000455","volume":"49","author":"Hammersley","year":"2016","journal-title":"J. Appl. Crystallogr."},{"key":"D5CP04787K\/cit116\/1","doi-asserted-by":"crossref","first-page":"323","DOI":"10.1016\/S0008-6223(00)00256-6","volume":"39","author":"Ruland","year":"2001","journal-title":"Carbon"},{"key":"D5CP04787K\/cit117\/1","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1016\/B978-1-4831-9835-4.50046-X","volume-title":"Carbon","author":"Maire","year":"1960","unstructured":"J. L.Maire  and  J.M\u00e9ring ,  Carbon ,  Pergamon ,  1960 ,  pp. 345\u2013350"},{"key":"D5CP04787K\/cit118\/1","doi-asserted-by":"crossref","first-page":"308","DOI":"10.1107\/S0021889868005558","volume":"1","author":"Perret","year":"1968","journal-title":"J. Appl. Crystallogr."},{"key":"D5CP04787K\/cit119\/1","doi-asserted-by":"crossref","first-page":"440","DOI":"10.1016\/j.carbon.2017.07.046","volume":"123","author":"Jafta","year":"2017","journal-title":"Carbon"},{"key":"D5CP04787K\/cit120\/1","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1016\/j.micromeso.2018.08.022","volume":"275","author":"H\u00e4rk","year":"2019","journal-title":"Microporous Mesoporous Mater."},{"key":"D5CP04787K\/cit121\/1","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1016\/j.carbon.2019.01.076","volume":"146","author":"H\u00e4rk","year":"2019","journal-title":"Carbon"},{"key":"D5CP04787K\/cit122\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1155\/2017\/3039817","author":"Ayawei","year":"2017","journal-title":"J. Chem."},{"key":"D5CP04787K\/cit123\/1","doi-asserted-by":"crossref","first-page":"e15128","DOI":"10.1016\/j.heliyon.2023.e15128","volume":"9","author":"Vitek","year":"2023","journal-title":"Heliyon"},{"key":"D5CP04787K\/cit124\/1","doi-asserted-by":"crossref","first-page":"2636","DOI":"10.1021\/acs.jced.5b00291","volume":"60","author":"Saha","year":"2015","journal-title":"J. Chem. Eng. Data"},{"key":"D5CP04787K\/cit125\/1","author":"Masson","year":"2015","unstructured":"S.Masson , PhD thesis,  Universit\u00e9 Grenoble Alpes ,  2015"},{"key":"D5CP04787K\/cit126\/1","doi-asserted-by":"crossref","first-page":"1112","DOI":"10.1038\/2131112a0","volume":"213","author":"King","year":"1967","journal-title":"Nature"},{"key":"D5CP04787K\/cit127\/1","doi-asserted-by":"crossref","first-page":"4925","DOI":"10.1103\/PhysRevB.44.4925","volume":"44","author":"Franzblau","year":"1991","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP04787K\/cit128\/1","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1107\/S0021889809051929","volume":"43","author":"Roux","year":"2010","journal-title":"J. Appl. Crystallogr."},{"key":"D5CP04787K\/cit129\/1","doi-asserted-by":"crossref","first-page":"1676","DOI":"10.1002\/aic.690470719","volume":"47","author":"Potoff","year":"2001","journal-title":"AIChE J."},{"key":"D5CP04787K\/cit130\/1","doi-asserted-by":"crossref","first-page":"625","DOI":"10.1021\/ct100641a","volume":"7","author":"Contreras-Garc\u00eda","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"D5CP04787K\/cit131\/1","doi-asserted-by":"crossref","first-page":"4150","DOI":"10.1021\/acs.jctc.0c00063","volume":"16","author":"Boto","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"D5CP04787K\/cit132\/1","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1080\/10406638.2018.1464039","volume":"39","author":"Zhu","year":"2019","journal-title":"Polycyclic Aromat. Compd."},{"key":"D5CP04787K\/cit133\/1","doi-asserted-by":"crossref","first-page":"637","DOI":"10.1038\/s41598-018-37206-1","volume":"9","author":"Gao","year":"2019","journal-title":"Sci. Rep."},{"key":"D5CP04787K\/cit134\/1","first-page":"1","author":"Ye","year":"2022","journal-title":"Environ. Technol."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2026\/CP\/D5CP04787K","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T18:36:08Z","timestamp":1783449368000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/28\/15\/9358-9381\/1236412"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":127,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2026,4,22]]}},"URL":"https:\/\/doi.org\/10.1039\/d5cp04787k","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}