TIP4P/2005 model of water: Difference between revisions
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Carl McBride (talk | contribs) m (→Self-diffusion coefficient: Added internal link.) |
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| 0.9572 || 104.52 || 3.1589 || 93.2 || 0 || 0.5564 || -2q(H) || 0.1546 | | 0.9572 || 104.52 || 3.1589 || 93.2 || 0 || 0.5564 || -2q(H) || 0.1546 | ||
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*[[DL_POLY FIELD file for the TIP4P/2005 model]] | |||
*[[GROMACS topology file for the TIP4P/2005 model]] | |||
==Surface tension== | ==Surface tension== | ||
The [[surface tension]] has also been studied for the TIP4P/2005 model (Ref. 3). | The [[surface tension]] has also been studied for the TIP4P/2005 model (Ref. 3). | ||
Revision as of 15:41, 11 July 2008
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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. |
The TIP4P/2005 model is a re-parameterisation of the original TIP4P potential for simulations of water. TIP4P/2005 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 | 3.1589 | 93.2 | 0 | 0.5564 | -2q(H) | 0.1546 |
Surface tension
The surface tension has also been studied for the TIP4P/2005 model (Ref. 3).
Self-diffusion coefficient
The TIP4P/2005 potential has a self-diffusion coefficient, in bulk water at 298 K, of 0.21 Å2 ps−1 in a classical simulation of 216 water molecules (Ref. 4) (experimental value: 0.23 Å2 ps−1).
References
- J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, 123 234505 (2005)
- 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)
- C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics 126 154707 (2007)
- Thomas E. Markland, Scott Habershon, and David E. Manolopoulos "Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice", Journal of Chemical Physics 128 194506 (2008)