ST2 model of water: Difference between revisions
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See: [[Liquid phase density maximum#Water | a table of water TMD values]]. | See: [[Liquid phase density maximum#Water | a table of water TMD values]]. | ||
==Liquid-liquid critical point== | ==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 | 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> | <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 | 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> | <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>. | 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== | ||
<references/> | <references/> | ||
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*[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/10.1063/1.464103 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/10.1103/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]
- ↑ Frank H. Stillinger and Aneesur Rahman "Improved simulation of liquid water by molecular dynamics", Journal of Chemical Physics 60 pp. 1545-1557 (1974)
- ↑ 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)
- ↑ Yang Liu, Athanassios Z. Panagiotopoulos, and Pablo G. Debenedetti "Low-temperature fluid-phase behavior of ST2 water", Journal of Chemical Physics 131 104508 (2009)
- ↑ 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)
- ↑ 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)
- ↑ Frank Smallenburg, Peter H. Poole and Francesco Sciortino "Phase diagram of the ST2 model of water", Molecular Physics 113 pp. 2791-2798 (2015)
Related reading
- Teresa Head-Gordon and Frank H. Stillinger "An orientational perturbation theory for pure liquid water", Journal of Chemical Physics 98 pp. 3313-3327 (1993)]
- 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)
- 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)
- Jingxiang Guo, Rakesh S. Singh and Jeremy C. Palmer "Anomalous scattering in supercooled ST2 water", Molecular Physics 116 pp. 1953-1964 (2018)