124
Views
2
CrossRef citations to date
0
Altmetric
Articles

Molecular simulation study of the heat capacity of metastable water between 100 and 300 K

ORCID Icon, ORCID Icon & ORCID Icon
Pages 462-465 | Received 04 Jun 2018, Accepted 05 Oct 2018, Published online: 25 Oct 2018

References

  • Debenedetti PG, Stanley HE. Supercooled and glassy water. Phys Today. 2003;56:40–46. doi: 10.1063/1.1595053
  • Caupin F. Escaping the no man's land: recent experiments on metastable liquid water. J. Non-Cryst. Solids. 2015;407:441–448. doi: 10.1016/j.jnoncrysol.2014.09.037
  • Zanotti J-M, Judeinstein P, Dalla-Bernardina S, et al. Competing coexisting phases in 2d water. Sci. Rep. 2016;6:25938–10. doi: 10.1038/srep25938
  • Tombari E, Ferrari C, Salvetti G, et al. Dynamic and apparent specific heats during transformation of water in partly filled nanopores during slow cooling to 110 K and heating. Thermochim. Acta. 2009;492:37–44. doi: 10.1016/j.tca.2009.05.001
  • Guillot B. A reappraisal of what we have learnt during three decades of computer simulations on water. J. Mol. Liquids. 2002;101:219–260. doi: 10.1016/S0167-7322(02)00094-6
  • Ouyang JF, Bettens RPA. Modelling water: A lifetime enigma. Chimia (Aarau). 2015;69:104–111. doi: 10.2533/chimia.2015.104
  • Berendsen HJC, Postma JPM, van Gunsteren WF, et al. In intermolecular forces. Dordrecht: Reidel; 1981. p. 331.
  • Jorgensen WL, Jenson C. Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: seeking temperatures of maximum density. J. Comp. Chem. 1998;19:1179–1186. doi: 10.1002/(SICI)1096-987X(19980730)19:10<1179::AID-JCC6>3.0.CO;2-J
  • Puibasset J, Pellenq RJ-M. Water adsorption on hydrophilic mesoporous and plane silica substrates: a grand canonical Monte Carlo simulation study. J. Chem. Phys. 2003;118:5613–5622. doi: 10.1063/1.1556075
  • Puibasset J, Pellenq RJ-M. A grand canonical monte carlo simulation study of water adsorption on vycor-like hydrophilic mesoporous silica at different temperatures. J. Phys.: Condens. Matter. 2004;16:S5329–S5343.
  • Puibasset J. Thermodynamic characterization of fluids confined in heterogeneous pores by monte carlo simulations in the grand canonical and the isobaric−isothermal ensembles. J. Phys. Chem. B. 2005;109:8185–8194. doi: 10.1021/jp0502151
  • Puibasset J. Phase coexistence in heterogeneous porous media : a new extension to gibbs ensemble Monte Carlo simulation method. J. Chem. Phys. 2005;122:134710–11. doi: 10.1063/1.1867376
  • Mischler C, Horbach J, Kob W, et al. Water adsorption on amorphous silica surfaces: a Car-Parrinello simulation study. J. Phys.: Condens. Matter. 2005;17:4005–4013.
  • Malani A, Ayappa KG, Murad S. Influence of hydrophilic surface specificity on the structural properties of confined water. J. Phys. Chem. B. 2009;113:13825–13839. doi: 10.1021/jp902562v
  • Argyris D, Cole DR, Striolo A. Dynamic behavior of interfacial water at the silica surface. J. Phys. Chem. C. 2009;113:19591–19600. doi: 10.1021/jp906150n
  • Bonnaud PA, Coasne B, Pellenq RJM. Molecular simulation of water confined in nanoporous silica. J. Phys.: Condens. Matter. 2010;22:284110–15.
  • Yamashita K, Daiguji H. Molecular simulations of water adsorbed on mesoporous silica thin films. J. Phys. Chem. C. 2013;117:2084–2095. doi: 10.1021/jp312804c
  • Yamashita K, Kashiwagi K, Agrawal A, et al. Grand canonical Monte Carlo and molecular dynamics simulations of capillary condensation and evaporation of water in hydrophilic mesopores. Mol. Phys. 2017;115:328–342. doi: 10.1080/00268976.2016.1262555
  • Kuchta B, Llewellyn P, Denoyel R, et al. Monte Carlo simulations of krypton adsorption in nanopores: influence of pore-wall heterogeneity on the adsorption mechanism. Low Temp. Phys. 2003;29:880–882. doi: 10.1063/1.1619363
  • Puibasset J. Capillary condensation in a geometrically and a chemically heterogeneous pore: A molecular simulation study. J. Phys. Chem. B. 2005;109:4700–4706. doi: 10.1021/jp037696d
  • Puibasset J. Influence of surface chemical heterogeneities on adsorption/desorption hysteresis and coexistence diagram of metastable states within cylindrical pores. J. Chem. Phys. 2006;125:074707–4. doi: 10.1063/1.2229193
  • Kuchta B, Firlej L, Marzec M, et al. Microscopic mechanism of adsorption in cylindrical nanopores with heterogeneous wall structure. Langmuir. 2008;24:4013–4019. doi: 10.1021/la704017u
  • Feng Z, Zhang X, Wang W. Adsorption of fluids in a pore with chemical heterogeneities: The cooperative effect. Phys. Rev. E. 2008;77:051603–8. doi: 10.1103/PhysRevE.77.051603
  • Puibasset J, Pellenq RJ-M. A comparison of water adsorption on ordered and disordered silica substrates. Phys. Chem. Chem. Phys. 2004;6:1933–1937. doi: 10.1039/B313001K
  • Jorgensen WL, Chandrasekhar J, Madura JD, et al. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 1983;79:926–935. doi: 10.1063/1.445869
  • Jorgensen WL. Convergence of monte carlo simulations of liquid water in the NPT ensemble. Chem. Phys. Lett. 1982;92:405–410. doi: 10.1016/0009-2614(82)83437-4
  • Allen MP, Tildesley DJ. Computer simulation of liquids. Oxford: Clarendon Press; 1987.
  • Owicki JC, Scheraga HA. Monte carlo calculations in the isothermal-isobaric ensemble. 1. liquid water. J. Am. Chem. Soc. 1977;99:7403–7412. doi: 10.1021/ja00465a001
  • Angell CA, Sichina WJ, Oguni M. Heat capacity of water at extremes of supercooling and superheating. J. Phys. Chem. 1982;86:998–1002. doi: 10.1021/j100395a032
  • Maruyama S, Wakabayashi K, Oguni M. Thermal properties of supercooled water confined within silica Gel pores. AIP Conf. Proc. 2004;708:675–676. doi: 10.1063/1.1764256

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.