TIP4Q model of water: Difference between revisions
Jump to navigation
Jump to search
Carl McBride (talk | contribs) (Created page with "The '''TIP4Q''' model <ref>[http://dx.doi.org/10.1039/C1CP20858F José Alejandre, Gustavo A. Chapela, Humberto Saint-Martin and Noé Mendoza "A non-polarizable model of water tha...") |
Carl McBride (talk | contribs) m (Added page numbers) |
||
| Line 1: | Line 1: | ||
The '''TIP4Q''' model | The '''TIP4Q''' model | ||
<ref>[http://dx.doi.org/10.1039/C1CP20858F José Alejandre, Gustavo A. Chapela, Humberto Saint-Martin and Noé Mendoza "A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q", Phys. Chem. Chem. Phys. | <ref>[http://dx.doi.org/10.1039/C1CP20858F José Alejandre, Gustavo A. Chapela, Humberto Saint-Martin and Noé Mendoza "A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q", Phys. Chem. Chem. Phys. '''13''' pp. 19728-19740 (2011)]</ref> | ||
is a re-parameterisation of the original [[TIP4P]] potential for [[Computer simulation techniques | simulations]] of [[water]]. | is a re-parameterisation of the original [[TIP4P]] potential for [[Computer simulation techniques | simulations]] of [[water]]. | ||
TIP4Q is a rigid planar model, having a similar geometry to that of the [[BF |Bernal and Fowler model]]. | TIP4Q is a rigid planar model, having a similar geometry to that of the [[BF |Bernal and Fowler model]]. | ||
| Line 15: | Line 15: | ||
| 0.9572 || 104.52 || 3.1666 || 93.2 || 0.5 || 0.525 || -2q(H) || 0.069 | | 0.9572 || 104.52 || 3.1666 || 93.2 || 0.5 || 0.525 || -2q(H) || 0.069 | ||
|} | |} | ||
==References== | ==References== | ||
<references/> | <references/> | ||
[[Category: Water]] | [[Category: Water]] | ||
[[Category: Models]] | [[Category: Models]] | ||
{{numeric}} | {{numeric}} | ||
Latest revision as of 11:50, 2 November 2011
The TIP4Q model [1] is a re-parameterisation of the original TIP4P potential for simulations of water. TIP4Q is a rigid planar model, having a similar geometry to that of the Bernal and Fowler model.
Parameters[edit]
The TIP4Q model consists of a Lennard-Jones site for the oxygen atom, and three charge sites (data from Table I).
| (Å) | HOH , deg | (Å) | (K) | q(O) (e) | q(H) (e) | q(M) (e) | (Å) |
| 0.9572 | 104.52 | 3.1666 | 93.2 | 0.5 | 0.525 | -2q(H) | 0.069 |
References[edit]
|
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. |