ST2 model of water: Difference between revisions

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{{Stub-water}}
'''ST2''' is a [[Models |model]] for [[Computer simulation techniques |simulations]] of [[water]] <ref>[http://dx.doi.org/10.1063/1.1681229 Frank H. Stillinger and Aneesur Rahman "Improved simulation of liquid water by molecular dynamics", Journal of Chemical Physics '''60'''  pp. 1545-1557 (1974)]</ref>. The ST2 model is based on the earlier Ben-Naim and Stillinger model, known as the [[Ben-Naim models of water |BNS model]].
==Parameters==
==Temperature of maximum density==
See: [[Liquid phase density maximum#Water | a table of water TMD values]].
==Liquid-liquid critical point==
The ST2 model has a [[Liquid-liquid phase transitions | liquid-liquid transition]] <ref>[http://dx.doi.org/10.1038/nature13405  Jeremy C. Palmer, Fausto Martelli, Yang Liu, Roberto Car, Athanassios Z. Panagiotopoulos and Pablo G. Debenedetti "Metastable liquid–liquid transition in a molecular model of water", Nature '''510''' pp. 385-388 (2014)]</ref>.
Liu,  Panagiotopoulos, and  Debenedetti
<ref>[http://dx.doi.org/10.1063/1.3229892 Yang Liu, Athanassios Z. Panagiotopoulos, and Pablo G. Debenedetti "Low-temperature fluid-phase behavior of ST2 water", Journal of Chemical Physics '''131''' 104508 (2009)]</ref>
have located the [[Critical points |critical point]] of the  liquid-liquid transition of the ST2 model
<ref>[http://dx.doi.org/10.1063/1.4769126  Yang Liu, Jeremy C. Palmer, Athanassios Z. Panagiotopoulos, and Pablo G. Debenedetti "Liquid-liquid transition in ST2 water", Journal of Chemical Physics '''137''' 214505 (2012)]</ref>
to be at a [[temperature]] of <math>T_c = 237 \pm 4 ~\mathrm{K}</math>, a [[density]] of <math>\rho_c = 0.99 \pm 0.02 ~\mathrm{g/cm}^3</math> and a [[pressure]] of <math>p_c = 167 \pm 24 ~\mathrm{MPa}</math>. This finding is supported in the work of Sciortino, Saika-Voivod and Poole <ref>[http://dx.doi.org/10.1039/C1CP22316J  Francesco Sciortino, Ivan Saika-Voivod and Peter H. Poole "Study of the ST2 model of water close to the liquid–liquid critical point", Phys. Chem. Chem. Phys. '''13''' pp. 19759-19764 (2011)]</ref>.
==Phase diagram==
<ref>[http://dx.doi.org/10.1080/00268976.2015.1043966 Frank Smallenburg, Peter H. Poole and Francesco Sciortino "Phase diagram of the ST2 model of water", Molecular Physics '''113''' pp. 2791-2798 (2015)]</ref>.
==References==
==References==
#[http://dx.doi.org/10.1063/1.1681229 Frank H. Stillinger and Aneesur Rahman "Improved simulation of liquid water by molecular dynamics", Journal of Chemical Physics '''60'''  pp. 1545-1557 (1974)]
<references/>
#[http://dx.doi.org/10.1063/1.464103    Teresa Head-Gordon and Frank H. Stillinger "An orientational perturbation theory for pure liquid water", Journal of Chemical Physics '''98''' pp. 3313-3327  (1993)]]
'''Related reading'''
*[http://dx.doi.org/10.1063/1.464103    Teresa Head-Gordon and Frank H. Stillinger "An orientational perturbation theory for pure liquid water", Journal of Chemical Physics '''98'''  pp. 3313-3327  (1993)]]
*[http://dx.doi.org/10.1103/PhysRevLett.106.115706 Megan J. Cuthbertson and Peter H. Poole "Mixturelike Behavior Near a Liquid-Liquid Phase Transition in Simulations of Supercooled Water", Physical Review Letters '''106''' 115706 (2011)]
*[http://dx.doi.org/10.1063/1.4775738  Peter H. Poole, Richard K. Bowles, Ivan Saika-Voivod, and Francesco Sciortino "Free energy surface of ST2 water near the liquid-liquid phase transition", Journal of Chemical Physics '''138''' 034505 (2013)]
*[https://doi.org/10.1080/00268976.2018.1442595 Jingxiang Guo, Rakesh S. Singh and Jeremy C. Palmer "Anomalous scattering in supercooled ST2 water", Molecular Physics '''116''' pp. 1953-1964 (2018)]
 
 
[[category: water]]
[[category: water]]
[[category: models]]
[[category: models]]

Latest revision as of 09:52, 9 July 2018

ST2 is a model for simulations of water [1]. The ST2 model is based on the earlier Ben-Naim and Stillinger model, known as the BNS model.

Parameters[edit]

Temperature of maximum density[edit]

See: a table of water TMD values.

Liquid-liquid critical point[edit]

The ST2 model has a liquid-liquid transition [2]. Liu, Panagiotopoulos, and Debenedetti [3] have located the critical point of the liquid-liquid transition of the ST2 model [4] to be at a temperature of , a density of and a pressure of . This finding is supported in the work of Sciortino, Saika-Voivod and Poole [5].

Phase diagram[edit]

[6].

References[edit]

Related reading