TIP4P/Ice model of water: Difference between revisions
Jump to navigation
Jump to search
Carl McBride (talk | contribs) m (→Parameters: Added internal links) |
Carl McBride (talk | contribs) m (Started a section on the Liquid-vapour equilibria) |
||
| Line 1: | Line 1: | ||
The '''TIP4P/ice''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[ice phases]] | |||
<ref>[http://dx.doi.org/10.1063/1.1931662 L. F. Abascal, E. Sanz, R. García Fernández, and C. Vega "A potential model for the study of ices and amorphous water: TIP4P/Ice", Journal of Chemical Physics, '''122''' 234511 (2005)]</ref>. | |||
The '''TIP4P/ice''' model is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[ice phases]]. | |||
TIP4P/ice is a rigid planar model, having a similar geometry to the Bernal and Fowler ([[BF]]) model. | TIP4P/ice is a rigid planar model, having a similar geometry to the Bernal and Fowler ([[BF]]) model. | ||
==Parameters== | ==Parameters== | ||
| Line 16: | Line 15: | ||
*[[DL_POLY FIELD file for the TIP4P/ice model]] | *[[DL_POLY FIELD file for the TIP4P/ice model]] | ||
*[[GROMACS topology file for the TIP4P/ice model]] | *[[GROMACS topology file for the TIP4P/ice model]] | ||
==Liquid-vapour equilibria== | |||
*[http://dx.doi.org/10.1063/1.2215612 C. Vega, J. L. F. Abascal and I. Nezbeda "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice" Journal of Chemical Physics '''125''' 034503 (2006)] | |||
==References== | ==References== | ||
<references/> | |||
{{Numeric}} | |||
[[Category: Water]] | [[Category: Water]] | ||
[[Category: Models]] | [[Category: Models]] | ||
Revision as of 16:30, 12 May 2009
The TIP4P/ice model is a re-parameterisation of the original TIP4P potential for simulations of ice phases [1]. TIP4P/ice is a rigid planar model, having a similar geometry to the Bernal and Fowler (BF) model.
Parameters
| (Å) | HOH , deg | (Å) | (K) | q(O) (e) | q(H) (e) | q(M) (e) | (Å) |
| 0.9572 | 104.52 | 3.1668 | 106.1 | 0 | 0.5897 | -2q(H) | 0.1577 |
Liquid-vapour equilibria
References
|
This page contains numerical values and/or equations. If you intend to use ANY of the numbers or equations found in SklogWiki in any way, you MUST take them from the original published article or book, and cite the relevant source accordingly. |