TIP4Q model of water: Difference between revisions
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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...") |
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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]]. | ||
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| 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).
| Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle r_{\mathrm {OH}}} (Å) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \angle} HOH , deg | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \sigma} (Å) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \epsilon/k} (K) | q(O) (e) | q(H) (e) | q(M) (e) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle r_{\mathrm {OM}}} (Å) |
| 0.9572 | 104.52 | 3.1666 | 93.2 | 0.5 | 0.525 | -2q(H) | 0.069 |
References[edit]
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