Editing SPC/E model of water
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Latest revision | Your text | ||
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| parameter || value | | parameter || value | ||
|- | |- | ||
| <math>\sigma</math> || <math> 3.166 </math> | | <math>\sigma</math> || <math> 3.166 {\mathrm {\AA}}</math> | ||
|- | |- | ||
| <math>\epsilon</math> || <math>0.650</math> kJ mol<sup>-1</sup> | | <math>\epsilon</math> || <math>0.650</math> kJ mol<sup>-1</sup> | ||
|- | |- | ||
| <math>r_\mathrm{OH}</math> || <math>1.000</math> | | <math>r_\mathrm{OH}</math> || <math>1.000\mathrm{\AA}</math> | ||
|- | |- | ||
| <math>\angle_\mathrm{HOH}</math> || <math>109.47^{\circ}</math> | | <math>\angle_\mathrm{HOH}</math> || <math>109.47^{\circ}</math> | ||
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| <math>q_{\mathrm{O}}</math> || <math>-0.8476 e</math> | | <math>q_{\mathrm{O}}</math> || <math>-0.8476 e</math> | ||
|- | |- | ||
| <math>q_{\mathrm{H}}</math> || <math> | | <math>q_{\mathrm{H}}</math> || <math>q_{\mathrm{O}}/2</math> (charge neutrality) | ||
|} | |} | ||
The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I). | The SPC/E model has a [[dipole moment]] of 2.351 D. (Ref. 1 Table I). | ||
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==Shear viscosity== | ==Shear viscosity== | ||
The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>). | The [[shear viscosity]] for the SPC/E model is 0.729 mPa.s at 298 K and 1 bar <ref>[http://dx.doi.org/10.1063/1.3330544 Miguel Angel González and José L. F. Abascal "The shear viscosity of rigid water models", Journal of Chemical Physics '''132''' 096101 (2010)]</ref> (experimental value 0.896 mPa.s <ref>[http://dx.doi.org/10.1021/je049918m Kenneth R. Harris and Lawrence A. Woolf "Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures", Journal of Chemical & Engineering Data '''49''' pp. 1064-1069 (2004)]</ref>). | ||
==References== | ==References== | ||
<references/> | <references/> | ||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] |