{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,25]],"date-time":"2026-06-25T06:17:27Z","timestamp":1782368247086,"version":"3.54.5"},"reference-count":74,"publisher":"Springer Science and Business Media LLC","issue":"10","license":[{"start":{"date-parts":[[2024,9,24]],"date-time":"2024-09-24T00:00:00Z","timestamp":1727136000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2024,9,24]],"date-time":"2024-09-24T00:00:00Z","timestamp":1727136000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2024,10]]},"DOI":"10.1007\/s00894-024-06145-2","type":"journal-article","created":{"date-parts":[[2024,9,24]],"date-time":"2024-09-24T07:02:17Z","timestamp":1727161337000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model"],"prefix":"10.1007","volume":"30","author":[{"given":"Vikas Kumar","family":"Sinha","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chandan Kumar","family":"Das","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2024,9,24]]},"reference":[{"key":"6145_CR1","doi-asserted-by":"publisher","first-page":"1021","DOI":"10.1063\/1.2183324","volume":"35","author":"R Feistel","year":"2006","unstructured":"Feistel R, Wagner W (2006) A new equation of state for H2O Ice Ih. J Phys Chem Ref Data 35:1021\u20131047. https:\/\/doi.org\/10.1063\/1.2183324","journal-title":"J Phys Chem Ref Data"},{"key":"6145_CR2","doi-asserted-by":"publisher","first-page":"575","DOI":"10.1017\/S0080456800022493","volume":"16","author":"J Thomson","year":"1849","unstructured":"Thomson J (1849) XXXVII.\u2014 theoretical considerations on the effect of pressure in lowering the freezing point of water. Trans R Soc Edinburgh 16:575\u2013580. https:\/\/doi.org\/10.1017\/S0080456800022493","journal-title":"Trans R Soc Edinburgh"},{"key":"6145_CR3","doi-asserted-by":"publisher","first-page":"685","DOI":"10.1038\/nphys1708","volume":"6","author":"S Han","year":"2010","unstructured":"Han S, Choi MY, Kumar P, Stanley HE (2010) Phase transitions in confined water nanofilms. Nat Phys 6:685\u2013689. https:\/\/doi.org\/10.1038\/nphys1708","journal-title":"Nat Phys"},{"key":"6145_CR4","doi-asserted-by":"publisher","first-page":"5702","DOI":"10.1021\/jp810590c","volume":"113","author":"F Paesani","year":"2009","unstructured":"Paesani F, Voth GA (2009) The properties of water: insights from quantum simulations. J Phys Chem B 113:5702\u20135719. https:\/\/doi.org\/10.1021\/jp810590c","journal-title":"J Phys Chem B"},{"key":"6145_CR5","doi-asserted-by":"publisher","unstructured":"Kastelowitz N, Johnston JC, Molinero V (2010) The anomalously high melting temperature of bilayer ice. J Chem Phys 132. https:\/\/doi.org\/10.1063\/1.3368793","DOI":"10.1063\/1.3368793"},{"key":"6145_CR6","doi-asserted-by":"publisher","unstructured":"Corti HR, Appignanesi GA, Barbosa MC, et al (2021) Structure and dynamics of nanoconfined water and aqueous solutions. Eur Phys J E 44. https:\/\/doi.org\/10.1140\/epje\/s10189-021-00136-4","DOI":"10.1140\/epje\/s10189-021-00136-4"},{"key":"6145_CR7","doi-asserted-by":"publisher","first-page":"1033","DOI":"10.1246\/bcsj.80.1033","volume":"80","author":"K Sahu","year":"2007","unstructured":"Sahu K, Mondal SK, Ghosh S, Bhattacharyya K (2007) Ultrafast dynamics in biological systems and in nano-confined environments. Bull Chem Soc Jpn 80:1033\u20131043. https:\/\/doi.org\/10.1246\/bcsj.80.1033","journal-title":"Bull Chem Soc Jpn"},{"key":"6145_CR8","doi-asserted-by":"publisher","first-page":"872","DOI":"10.1016\/j.bbagen.2014.10.019","volume":"1850","author":"RC Bernardi","year":"2015","unstructured":"Bernardi RC, Melo MCR, Schulten K (2015) Enhanced sampling techniques in molecular dynamics simulations of biological systems. Biochim Biophys Acta - Gen Subj 1850:872\u2013877. https:\/\/doi.org\/10.1016\/j.bbagen.2014.10.019","journal-title":"Biochim Biophys Acta - Gen Subj"},{"key":"6145_CR9","doi-asserted-by":"publisher","first-page":"15545","DOI":"10.1021\/jp405853j","volume":"117","author":"AA Bakulin","year":"2013","unstructured":"Bakulin AA, Cringus D, Pieniazek PA et al (2013) Dynamics of water confined in reversed micelles: multidimensional vibrational spectroscopy study. J Phys Chem B 117:15545\u201315558. https:\/\/doi.org\/10.1021\/jp405853j","journal-title":"J Phys Chem B"},{"key":"6145_CR10","doi-asserted-by":"publisher","first-page":"9728","DOI":"10.1021\/jp9020646","volume":"113","author":"M Cecchini","year":"2009","unstructured":"Cecchini M, Krivov SV, Spichty M, Karplus M (2009) Calculation of free-energy differences by confinement simulations. Application to peptide conformers. J Phys Chem B 113:9728\u20139740. https:\/\/doi.org\/10.1021\/jp9020646","journal-title":"J Phys Chem B"},{"key":"6145_CR11","doi-asserted-by":"publisher","first-page":"14846","DOI":"10.1073\/pnas.1514757112","volume":"112","author":"E Chow","year":"2015","unstructured":"Chow E, Skolnick J (2015) Effects of confinement on models of intracellular macromolecular dynamics. Proc Natl Acad Sci U S A 112:14846\u201314851. https:\/\/doi.org\/10.1073\/pnas.1514757112","journal-title":"Proc Natl Acad Sci U S A"},{"key":"6145_CR12","doi-asserted-by":"publisher","first-page":"2840","DOI":"10.1021\/ja804586w","volume":"131","author":"P Xiu","year":"2009","unstructured":"Xiu P, Zhou B, Qi W et al (2009) Manipulating biomolecules with aqueous liquids confined within single-walled nanotubes. J Am Chem Soc 131:2840\u20132845. https:\/\/doi.org\/10.1021\/ja804586w","journal-title":"J Am Chem Soc"},{"key":"6145_CR13","doi-asserted-by":"publisher","first-page":"273","DOI":"10.1007\/s12274-015-0907-7","volume":"9","author":"B Aoun","year":"2016","unstructured":"Aoun B, Russo D (2016) Nano-confinement of biomolecules: hydrophilic confinement promotes structural order and enhances mobility of water molecules. Nano Res 9:273\u2013281. https:\/\/doi.org\/10.1007\/s12274-015-0907-7","journal-title":"Nano Res"},{"key":"6145_CR14","doi-asserted-by":"publisher","unstructured":"Hyeon C, Thirumalai D (2011) Capturing the essence of folding and functions of biomolecules using coarse-grained models. Nat Commun 2. https:\/\/doi.org\/10.1038\/ncomms1481","DOI":"10.1038\/ncomms1481"},{"key":"6145_CR15","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1016\/j.pmatsci.2014.03.001","volume":"64","author":"MP Singh","year":"2014","unstructured":"Singh MP, Singh RK, Chandra S (2014) Ionic liquids confined in porous matrices: physicochemical properties and applications. Prog Mater Sci 64:73\u2013120. https:\/\/doi.org\/10.1016\/j.pmatsci.2014.03.001","journal-title":"Prog Mater Sci"},{"key":"6145_CR16","doi-asserted-by":"publisher","first-page":"901","DOI":"10.1021\/nl052351n","volume":"6","author":"A Cacciuto","year":"2006","unstructured":"Cacciuto A, Luijten E (2006) Self-avoiding flexible polymers under spherical confinement. Nano Lett 6:901\u2013905. https:\/\/doi.org\/10.1021\/nl052351n","journal-title":"Nano Lett"},{"key":"6145_CR17","doi-asserted-by":"crossref","unstructured":"Tieleman DP, Biggin PC, Smith GR, Sansom MSP (2001) Simulation approaches to ion channel structure-function relationships","DOI":"10.1017\/S0033583501003729"},{"key":"6145_CR18","doi-asserted-by":"publisher","first-page":"1783","DOI":"10.1016\/j.bbamem.2015.03.029","volume":"1848","author":"J Grouleff","year":"2015","unstructured":"Grouleff J, Irudayam SJ, Skeby KK, Schi\u00f8tt B (2015) The influence of cholesterol on membrane protein structure, function, and dynamics studied by molecular dynamics simulations. Biochim Biophys Acta - Biomembr 1848:1783\u20131795. https:\/\/doi.org\/10.1016\/j.bbamem.2015.03.029","journal-title":"Biochim Biophys Acta - Biomembr"},{"key":"6145_CR19","doi-asserted-by":"publisher","first-page":"129395","DOI":"10.1016\/j.bbagen.2019.07.004","volume":"1864","author":"H Hata","year":"2020","unstructured":"Hata H, Nishiyama M, Kitao A (2020) Molecular dynamics simulation of proteins under high pressure: structure, function and thermodynamics. Biochim Biophys Acta - Gen Subj 1864:129395. https:\/\/doi.org\/10.1016\/j.bbagen.2019.07.004","journal-title":"Biochim Biophys Acta - Gen Subj"},{"key":"6145_CR20","doi-asserted-by":"publisher","first-page":"16258","DOI":"10.1039\/c8nj01185k","volume":"42","author":"E Jalalitalab","year":"2018","unstructured":"Jalalitalab E, Abbaspour M, Akbarzadeh H (2018) Thermodynamic, structural, and dynamical properties of nano-confined water using SPC\/E and TIP4P models by molecular dynamics simulations. New J Chem 42:16258\u201316272. https:\/\/doi.org\/10.1039\/c8nj01185k","journal-title":"New J Chem"},{"key":"6145_CR21","doi-asserted-by":"publisher","unstructured":"Mosaddeghi H, Alavi S, Kowsari MH, Najafi B (2012) Simulations of structural and dynamic anisotropy in nano-confined water between parallel graphite plates. J Chem Phys 137. https:\/\/doi.org\/10.1063\/1.4763984","DOI":"10.1063\/1.4763984"},{"key":"6145_CR22","doi-asserted-by":"publisher","first-page":"190","DOI":"10.1016\/S0959-440X(02)00308-1","volume":"12","author":"T Hansson","year":"2002","unstructured":"Hansson T, Oostenbrink C, Van Gunsteren WF (2002) Molecular dynamics simulations. Curr Opin Struct Biol 12:190\u2013196. https:\/\/doi.org\/10.1016\/S0959-440X(02)00308-1","journal-title":"Curr Opin Struct Biol"},{"key":"6145_CR23","doi-asserted-by":"publisher","first-page":"1442","DOI":"10.1021\/acs.jctc.7b01195","volume":"14","author":"L Shen","year":"2018","unstructured":"Shen L, Yang W (2018) Molecular dynamics simulations with quantum mechanics\/molecular mechanics and adaptive neural networks. J Chem Theory Comput 14:1442\u20131455. https:\/\/doi.org\/10.1021\/acs.jctc.7b01195","journal-title":"J Chem Theory Comput"},{"key":"6145_CR24","doi-asserted-by":"publisher","unstructured":"Berendsen HJC, Gunsteren WF (1984) Molecular dynamics simulations: techniques and approaches. Mol Liq 475\u2013500. https:\/\/doi.org\/10.1007\/978-94-009-6463-1_16","DOI":"10.1007\/978-94-009-6463-1_16"},{"key":"6145_CR25","doi-asserted-by":"publisher","first-page":"14515","DOI":"10.1063\/1.1828433\/187581","volume":"122","author":"J VandeVondele","year":"2005","unstructured":"VandeVondele J, Mohamed F, Krack M et al (2005) The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. J Chem Phys 122:14515. https:\/\/doi.org\/10.1063\/1.1828433\/187581","journal-title":"J Chem Phys"},{"key":"6145_CR26","doi-asserted-by":"publisher","unstructured":"Wu Y, Tepper HL, Voth GA (2006) Flexible simple point-charge water model with improved liquid-state properties. J Chem Phys 124. https:\/\/doi.org\/10.1063\/1.2136877","DOI":"10.1063\/1.2136877"},{"key":"6145_CR27","doi-asserted-by":"publisher","first-page":"6211","DOI":"10.1021\/J100169A031","volume":"95","author":"SB Zhu","year":"1991","unstructured":"Zhu SB, Yao S, Zhu JB et al (1991) A flexible\/polarizable simple point charge water model. J Phys Chem 95:6211\u20136217. https:\/\/doi.org\/10.1021\/J100169A031","journal-title":"J Phys Chem"},{"key":"6145_CR28","doi-asserted-by":"publisher","first-page":"9837","DOI":"10.1063\/1.467949","volume":"101","author":"LA B\u00e1ez","year":"1994","unstructured":"B\u00e1ez LA, Clancy P (1994) Existence of a density maximum in extended simple point charge water. J Chem Phys 101:9837\u20139840. https:\/\/doi.org\/10.1063\/1.467949","journal-title":"J Chem Phys"},{"key":"6145_CR29","doi-asserted-by":"publisher","first-page":"2791","DOI":"10.1063\/1.476834","volume":"109","author":"G Hummer","year":"1998","unstructured":"Hummer G, Gr\u00f8nbech-Jensen N, Neumann M (1998) Pressure calculation in polar and charged systems using Ewald summation: results for the extended simple point charge model of water. J Chem Phys 109:2791\u20132797. https:\/\/doi.org\/10.1063\/1.476834","journal-title":"J Chem Phys"},{"key":"6145_CR30","doi-asserted-by":"publisher","first-page":"224707","DOI":"10.1063\/5.0010613","volume":"152","author":"S Mondal","year":"2020","unstructured":"Mondal S, Bagchi B (2020) How different are the dynamics of nanoconfined water? J Chem Phys 152:224707. https:\/\/doi.org\/10.1063\/5.0010613","journal-title":"J Chem Phys"},{"key":"6145_CR31","doi-asserted-by":"publisher","first-page":"971","DOI":"10.1134\/S1995080217050328","volume":"38","author":"EF Shiriaeva","year":"2017","unstructured":"Shiriaeva EF, Stegailov VV (2017) Hydration structure of Na+ and Cl\u2212 ions in Tip3P water model. Lobachevskii J Math 38:971\u2013973. https:\/\/doi.org\/10.1134\/S1995080217050328","journal-title":"Lobachevskii J Math"},{"key":"6145_CR32","doi-asserted-by":"publisher","unstructured":"Takayama T, Otosu T, Yamaguchi S (2023) Transferability of vibrational spectroscopic map from TIP4P to TIP4P-like water models. J Chem Phys 158. https:\/\/doi.org\/10.1063\/5.0146084","DOI":"10.1063\/5.0146084"},{"key":"6145_CR33","doi-asserted-by":"publisher","unstructured":"Conde MM, Gonzalez MA, Abascal JLF, Vega C (2013) Determining the phase diagram of water from direct coexistence simulations: the phase diagram of the TIP4P\/2005 model revisited. J Chem Phys 139. https:\/\/doi.org\/10.1063\/1.4824627","DOI":"10.1063\/1.4824627"},{"key":"6145_CR34","doi-asserted-by":"publisher","first-page":"11561","DOI":"10.1021\/acs.langmuir.7b01764","volume":"33","author":"M Hirata","year":"2017","unstructured":"Hirata M, Yagasaki T, Matsumoto M, Tanaka H (2017) Phase diagram of TIP4P\/2005 water at high pressure. Langmuir 33:11561\u201311569. https:\/\/doi.org\/10.1021\/acs.langmuir.7b01764","journal-title":"Langmuir"},{"key":"6145_CR35","doi-asserted-by":"publisher","first-page":"10140","DOI":"10.1039\/c2cp40962c","volume":"14","author":"C McBride","year":"2012","unstructured":"McBride C, Noya EG, Aragones JL et al (2012) The phase diagram of water from quantum simulations. Phys Chem Chem Phys 14:10140\u201310146. https:\/\/doi.org\/10.1039\/c2cp40962c","journal-title":"Phys Chem Chem Phys"},{"key":"6145_CR36","doi-asserted-by":"publisher","unstructured":"Zhu X, Yuan Q, Zhao YP (2012) Capillary wave propagation during the delamination of graphene by the precursor films in electro-elasto-capillarity. Sci Rep 2. https:\/\/doi.org\/10.1038\/srep00927","DOI":"10.1038\/srep00927"},{"key":"6145_CR37","doi-asserted-by":"publisher","unstructured":"Lu Q, Kim J, Farrell JD, et al (2014) Investigating the solid-liquid phase transition of water nanofilms using the generalized replica exchange method. J Chem Phys 141. https:\/\/doi.org\/10.1063\/1.4896513","DOI":"10.1063\/1.4896513"},{"key":"6145_CR38","doi-asserted-by":"publisher","first-page":"506","DOI":"10.1038\/nature10586","volume":"479","author":"EB Moore","year":"2011","unstructured":"Moore EB, Molinero V (2011) Structural transformation in supercooled water controls the crystallization rate of ice. Nature 479:506\u2013508. https:\/\/doi.org\/10.1038\/nature10586","journal-title":"Nature"},{"key":"6145_CR39","doi-asserted-by":"publisher","first-page":"5900","DOI":"10.1021\/jp1102065","volume":"115","author":"L Le","year":"2011","unstructured":"Le L, Molinero V (2011) Nanophase segregation in supercooled aqueous solutions and their glasses driven by the polyamorphism of water. J Phys Chem A 115:5900\u20135907. https:\/\/doi.org\/10.1021\/jp1102065","journal-title":"J Phys Chem A"},{"key":"6145_CR40","doi-asserted-by":"publisher","first-page":"6650","DOI":"10.1021\/ja210878c","volume":"134","author":"JC Johnston","year":"2012","unstructured":"Johnston JC, Molinero V (2012) Crystallization, melting, and structure of water nanoparticles at atmospherically relevant temperatures. J Am Chem Soc 134:6650\u20136659. https:\/\/doi.org\/10.1021\/ja210878c","journal-title":"J Am Chem Soc"},{"key":"6145_CR41","doi-asserted-by":"publisher","unstructured":"Eike DM, Brennecke JF, Maginn EJ (2005) Toward a robust and general molecular simulation method for computing solid-liquid coexistence. J Chem Phys 122. https:\/\/doi.org\/10.1063\/1.1823371","DOI":"10.1063\/1.1823371"},{"key":"6145_CR42","doi-asserted-by":"publisher","first-page":"26","DOI":"10.1016\/j.molliq.2017.11.162","volume":"250","author":"M Abbaspour","year":"2018","unstructured":"Abbaspour M, Akbarzadeh H, Salemi S, Jalalitalab E (2018) Density-dependent phase transition in nano-confinement water using molecular dynamics simulation. J Mol Liq 250:26\u201334. https:\/\/doi.org\/10.1016\/j.molliq.2017.11.162","journal-title":"J Mol Liq"},{"key":"6145_CR43","doi-asserted-by":"publisher","unstructured":"Moore EB, Molinero V (2009) Growing correlation length in supercooled water. J Chem Phys 130. https:\/\/doi.org\/10.1063\/1.3158470","DOI":"10.1063\/1.3158470"},{"key":"6145_CR44","doi-asserted-by":"publisher","first-page":"113985","DOI":"10.1016\/j.fluid.2023.113985","volume":"577","author":"VK Sinha","year":"2024","unstructured":"Sinha VK, Metya AK, Das CK (2024) Estimation of solid-liquid coexistence curve for coarse-grained water models through reliable free energy method. Fluid Phase Equilib 577:113985. https:\/\/doi.org\/10.1016\/j.fluid.2023.113985","journal-title":"Fluid Phase Equilib"},{"key":"6145_CR45","doi-asserted-by":"publisher","unstructured":"Johnston JC, Kastelowitz N, Molinero V (2010) Liquid to quasicrystal transition in bilayer water. J Chem Phys 133. https:\/\/doi.org\/10.1063\/1.3499323","DOI":"10.1063\/1.3499323"},{"key":"6145_CR46","doi-asserted-by":"publisher","first-page":"534","DOI":"10.1016\/j.cplett.2004.11.112","volume":"401","author":"Y Maniwa","year":"2005","unstructured":"Maniwa Y, Kataura H, Abe M et al (2005) Ordered water inside carbon nanotubes: formation of pentagonal to octagonal ice-nanotubes. Chem Phys Lett 401:534\u2013538. https:\/\/doi.org\/10.1016\/j.cplett.2004.11.112","journal-title":"Chem Phys Lett"},{"key":"6145_CR47","doi-asserted-by":"publisher","first-page":"802","DOI":"10.1038\/35090532","volume":"412","author":"K Koga","year":"2001","unstructured":"Koga K, Gao GT, Tanaka H, Zeng XC (2001) Formation of ordered ice nanotubes. Nature 412:802\u2013805","journal-title":"Nature"},{"key":"6145_CR48","doi-asserted-by":"publisher","unstructured":"Camisasca G, Pathak H, Wikfeldt KT, Pettersson LGM (2019) Radial distribution functions of water: models vs experiments. J Chem Phys 151. https:\/\/doi.org\/10.1063\/1.5100871","DOI":"10.1063\/1.5100871"},{"key":"6145_CR49","doi-asserted-by":"publisher","unstructured":"Ju SP, Chang JG, Lin J Sen, Lin YS (2005) The effects of confinement on the behavior of water molecules between parallel Au plates of (001) planes. J Chem Phys 122. https:\/\/doi.org\/10.1063\/1.1878552","DOI":"10.1063\/1.1878552"},{"key":"6145_CR50","doi-asserted-by":"publisher","first-page":"7507","DOI":"10.1021\/jp3012409","volume":"116","author":"EB Moore","year":"2012","unstructured":"Moore EB, Allen JT, Molinero V (2012) Liquid-ice coexistence below the melting temperature for water confined in hydrophilic and hydrophobic nanopores. J Phys Chem C 116:7507\u20137514. https:\/\/doi.org\/10.1021\/jp3012409","journal-title":"J Phys Chem C"},{"key":"6145_CR51","doi-asserted-by":"publisher","unstructured":"Das CK, Singh JK (2013) Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid. J Chem Phys 139. https:\/\/doi.org\/10.1063\/1.4827397","DOI":"10.1063\/1.4827397"},{"key":"6145_CR52","doi-asserted-by":"publisher","unstructured":"Das CK, Singh JK (2014) Melting transition of Lennard-Jones fluid in cylindrical pores. J Chem Phys 140. https:\/\/doi.org\/10.1063\/1.4876077","DOI":"10.1063\/1.4876077"},{"key":"6145_CR53","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s00214-013-1351-y","volume":"132","author":"CK Das","year":"2013","unstructured":"Das CK, Singh JK (2013) Melting transition of confined Lennard-Jones solids in slit pores. Theor Chem Acc 132:1\u201313. https:\/\/doi.org\/10.1007\/s00214-013-1351-y","journal-title":"Theor Chem Acc"},{"key":"6145_CR54","doi-asserted-by":"publisher","first-page":"20848","DOI":"10.1021\/jp503044v","volume":"118","author":"CK Das","year":"2014","unstructured":"Das CK, Singh JK (2014) Oscillatory melting temperature of Stockmayer fluid in slit pores. J Phys Chem C 118:20848\u201320857. https:\/\/doi.org\/10.1021\/jp503044v","journal-title":"J Phys Chem C"},{"key":"6145_CR55","doi-asserted-by":"publisher","first-page":"2865","DOI":"10.1063\/1.473415","volume":"106","author":"M Miyahara","year":"1997","unstructured":"Miyahara M, Gubbins KE (1997) Freezing\/melting phenomena for Lennard-Jones methane in slit pores: a Monte Carlo study. J Chem Phys 106:2865\u20132880. https:\/\/doi.org\/10.1063\/1.473415","journal-title":"J Chem Phys"},{"key":"6145_CR56","doi-asserted-by":"publisher","unstructured":"Kaneko T, Bai J, Yasuoka K, et al (2014) Liquid-solid and solid-solid phase transition of monolayer water: high-density rhombic monolayer ice. J Chem Phys 140. https:\/\/doi.org\/10.1063\/1.4874696","DOI":"10.1063\/1.4874696"},{"key":"6145_CR57","doi-asserted-by":"publisher","first-page":"373","DOI":"10.1080\/08927022.2010.539216","volume":"38","author":"T Kaneko","year":"2012","unstructured":"Kaneko T, Yasuoka K, Zeng XC (2012) Liquid-solid phase transitions of Lennard-Jones particles confined to slit pores: towards the construction of temperature-pressure-slit width phase diagram. Mol Simul 38:373\u2013377. https:\/\/doi.org\/10.1080\/08927022.2010.539216","journal-title":"Mol Simul"},{"key":"6145_CR58","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1103\/PhysRevB.86.214105","volume":"86","author":"L Wan","year":"2012","unstructured":"Wan L, Iacovella CR, Nguyen TD et al (2012) Confined fluid and the fluid-solid transition: evidence from absolute free energy calculations. Phys Rev B - Condens Matter Mater Phys 86:1\u20138. https:\/\/doi.org\/10.1103\/PhysRevB.86.214105","journal-title":"Phys Rev B - Condens Matter Mater Phys"},{"key":"6145_CR59","doi-asserted-by":"publisher","first-page":"39","DOI":"10.1073\/pnas.0707917105","volume":"105","author":"D Takaiwa","year":"2008","unstructured":"Takaiwa D, Hatano I, Koga K, Tanaka H (2008) Phase diagram of water in carbon nanotubes. Proc Natl Acad Sci U S A 105:39\u201343. https:\/\/doi.org\/10.1073\/pnas.0707917105","journal-title":"Proc Natl Acad Sci U S A"},{"key":"6145_CR60","doi-asserted-by":"publisher","first-page":"4909","DOI":"10.1039\/b808246d","volume":"10","author":"M Sliwinska-Bartkowiak","year":"2008","unstructured":"Sliwinska-Bartkowiak M, Jazdzewska M, Huang LL, Gubbins KE (2008) Melting behavior of water in cylindrical pores: carbon nanotubes and silica glasses. Phys Chem Chem Phys 10:4909. https:\/\/doi.org\/10.1039\/b808246d","journal-title":"Phys Chem Chem Phys"},{"key":"6145_CR61","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1103\/PhysRevE.73.041604","volume":"73","author":"N Giovambattista","year":"2006","unstructured":"Giovambattista N, Rossky PJ, Debenedetti PG (2006) Effect of pressure on the phase behavior and structure of water confined between nanoscale hydrophobic and hydrophilic plates. Phys Rev E - Stat Nonlinear Soft Matter Phys 73:1\u201314. https:\/\/doi.org\/10.1103\/PhysRevE.73.041604","journal-title":"Phys Rev E - Stat Nonlinear Soft Matter Phys"},{"key":"6145_CR62","doi-asserted-by":"publisher","unstructured":"Mallamace F, Mallamace D, Chen SH, et al (2021) Hydrophilic and hydrophobic effects on the structure and themodynamic properties of confined water: water in solutions. Int J Mol Sci 22. https:\/\/doi.org\/10.3390\/ijms22147547","DOI":"10.3390\/ijms22147547"},{"key":"6145_CR63","doi-asserted-by":"publisher","first-page":"13825","DOI":"10.1021\/jp902562v","volume":"113","author":"A Malani","year":"2009","unstructured":"Malani A, Ayappa KG, Murad S (2009) Influence of hydrophilic surface specificity on the structural properties of confined water. J Phys Chem B 113:13825\u201313839. https:\/\/doi.org\/10.1021\/jp902562v","journal-title":"J Phys Chem B"},{"key":"6145_CR64","doi-asserted-by":"publisher","first-page":"3540","DOI":"10.1021\/acs.langmuir.3c03184","volume":"40","author":"AK Metya","year":"2023","unstructured":"Metya AK, Das CK (2023) Electrolyte under molybdenum disulfide surfaces: molecular insights on structure and dynamics of water. Langmuir 40:3540\u20133548. https:\/\/doi.org\/10.1021\/acs.langmuir.3c03184","journal-title":"Langmuir"},{"key":"6145_CR65","doi-asserted-by":"publisher","first-page":"9804","DOI":"10.1039\/c1sm05849e","volume":"7","author":"J Drelich","year":"2011","unstructured":"Drelich J, Chibowski E, Meng DD, Terpilowski K (2011) Hydrophilic and superhydrophilic surfaces and materials. Soft Matter 7:9804\u20139828. https:\/\/doi.org\/10.1039\/c1sm05849e","journal-title":"Soft Matter"},{"key":"6145_CR66","doi-asserted-by":"publisher","first-page":"1830","DOI":"10.1002\/adma.200803680","volume":"21","author":"W Song","year":"2009","unstructured":"Song W, Veiga DD, Cust\u00f3dio CA, Mano JF (2009) Bioinspired degradable substrates with extreme wettability properties. Adv Mater 21:1830\u20131834. https:\/\/doi.org\/10.1002\/adma.200803680","journal-title":"Adv Mater"},{"key":"6145_CR67","doi-asserted-by":"publisher","first-page":"4008","DOI":"10.1021\/jp805227c","volume":"113","author":"V Molinero","year":"2009","unstructured":"Molinero V, Moore EB (2009) Water modeled as an intermediate element between carbon and silicon. J Phys Chem B 113:4008\u20134016. https:\/\/doi.org\/10.1021\/jp805227c","journal-title":"J Phys Chem B"},{"key":"6145_CR68","doi-asserted-by":"publisher","unstructured":"Moore EB, Molinero V (2010) Ice crystallization in water\u2019s \u201cno-man\u2019s land.\u201d J Chem Phys 132. https:\/\/doi.org\/10.1063\/1.3451112","DOI":"10.1063\/1.3451112"},{"key":"6145_CR69","doi-asserted-by":"publisher","unstructured":"Alba-Simionesco C, Coasne B, Dosseh G, et al (2006) Effects of confinement on freezing and melting. J Phys Condens Matter 18. https:\/\/doi.org\/10.1088\/0953-8984\/18\/6\/R01","DOI":"10.1088\/0953-8984\/18\/6\/R01"},{"key":"6145_CR70","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1103\/PhysRevE.91.012107","volume":"91","author":"P Gallo","year":"2015","unstructured":"Gallo P, Rovere M (2015) Relation between the two-body entropy and the relaxation time in supercooled water. Phys Rev E - Stat Nonlinear Soft Matter Phys 91:1\u20137. https:\/\/doi.org\/10.1103\/PhysRevE.91.012107","journal-title":"Phys Rev E - Stat Nonlinear Soft Matter Phys"},{"key":"6145_CR71","doi-asserted-by":"publisher","unstructured":"Johnson ME, Head-Gordon T (2009) Assessing thermodynamic-dynamic relationships for waterlike liquids. J Chem Phys 130. https:\/\/doi.org\/10.1063\/1.3140608","DOI":"10.1063\/1.3140608"},{"key":"6145_CR72","doi-asserted-by":"publisher","first-page":"4124","DOI":"10.1039\/b919724a","volume":"12","author":"EB Moore","year":"2010","unstructured":"Moore EB, De La Llave E, Welke K et al (2010) Freezing, melting and structure of ice in a hydrophilic nanopore. Phys Chem Chem Phys 12:4124\u20134134. https:\/\/doi.org\/10.1039\/b919724a","journal-title":"Phys Chem Chem Phys"},{"key":"6145_CR73","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1103\/PhysRevLett.109.035701","volume":"109","author":"FG Alabarse","year":"2012","unstructured":"Alabarse FG, Haines J, Cambon O et al (2012) Freezing of water confined at the nanoscale. Phys Rev Lett 109:1\u20135. https:\/\/doi.org\/10.1103\/PhysRevLett.109.035701","journal-title":"Phys Rev Lett"},{"key":"6145_CR74","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1103\/PhysRevLett.101.065502","volume":"101","author":"AK Soper","year":"2008","unstructured":"Soper AK, Benmore CJ (2008) Quantum differences between heavy and light water. Phys Rev Lett 101:1\u20134. https:\/\/doi.org\/10.1103\/PhysRevLett.101.065502","journal-title":"Phys Rev Lett"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-024-06145-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-024-06145-2\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-024-06145-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,10,10]],"date-time":"2024-10-10T14:21:07Z","timestamp":1728570067000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-024-06145-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,9,24]]},"references-count":74,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2024,10]]}},"alternative-id":["6145"],"URL":"https:\/\/doi.org\/10.1007\/s00894-024-06145-2","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,9,24]]},"assertion":[{"value":"24 June 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"12 September 2024","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"24 September 2024","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"345"}}