http://www.sklogwiki.org/SklogWiki/api.php?action=feedcontributions&feedformat=atom&user=82.173.113.143SklogWiki - User contributions [en]2026-05-01T14:12:14ZUser contributionsMediaWiki 1.41.0http://www.sklogwiki.org/SklogWiki/index.php?title=TraPPE_force_field&diff=20299TraPPE force field2020-07-07T19:42:34Z<p>82.173.113.143: Updated link to Trappe website (c.f. http://siepmann.chem.umn.edu/news/trappe-website-back)</p>
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<div>The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields |force-field]] was developed for the simulation of linear and branched [[Realistic models#Alkanes |alkanes]], [[Realistic models#Alcohols |alcohols]], ethers, ketones, and aldehydes.<br />
It is based upon the previous [[OPLS]] force field.<br />
==TraPPE-UA==<br />
This is the [[United-atom model |united atom]] version of TraPPE<br />
==TraPPE–EH==<br />
TraPPE publications 3 and 9 provide data for explicit hydrogen simulations.<br />
==Parameters== <br />
The following 9 publications provide the TraPPE parameters:<br />
#[http://dx.doi.org/10.1021/jp972543+ Marcus G. Martin and J. Ilja Siepmann "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B '''102''', pp. 2569-2577 (1998)]<br />
#[http://dx.doi.org/10.1021/jp984742e Marcus G. Martin and J. Ilja Siepmann "Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes", The Journal of Physical Chemistry B '''103''' pp. 4508 -4517 (1999)]<br />
#[http://dx.doi.org/10.1021/jp990822m Bin Chen and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes", The Journal of Physical Chemistry B '''103''' pp. 5370 -5379 (1999)]<br />
#[http://dx.doi.org/10.1021/jp001044x Collin D. Wick, Marcus G. Martin, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes", The Journal of Physical Chemistry B '''104''' pp. 8008 -8016 (2000)]<br />
#[http://dx.doi.org/10.1021/jp003882x Bin Chen, Jeffrey J. Potoff, and J. Ilja Siepmann "Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols", The Journal of Physical Chemistry B '''105''' pp. 3093 -3104 (2001)]<br />
#[http://dx.doi.org/10.1021/jp049459w John M. Stubbs, Jeffrey J. Potoff, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes", The Journal of Physical Chemistry B '''106''' pp. 17596 -17605 (2004)]<br />
#[http://dx.doi.org/10.1021/jp0504827 Collin D. Wick, John M. Stubbs, Neeraj Rai, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 7. Primary, Secondary, and Tertiary Amines, Nitroalkanes and Nitrobenzene, Nitriles, Amides, Pyridine, and Pyrimidine", The Journal of Physical Chemistry B '''109''' pp. 18974 -18982 (2005)]<br />
#[http://dx.doi.org/10.1021/jp0549125 Nusrat Lubna, Ganesh Kamath, Jeffrey J. Potoff, Neeraj Rai, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene", The Journal of Physical Chemistry B '''109''' pp. 24100 -24107 (2005)]<br />
#[http://dx.doi.org/10.1021/jp073586l Neeraj Rai and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds", The Journal of Physical Chemistry B '''111''' pp. 10790 -10799 (2007)]<br />
==References==<br />
<references/><br />
'''Related reading'''<br />
*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]<br />
==External links==<br />
*[http://trappe.oit.umn.edu TraPPE's pages at Siepmann's group at the University of Minnesota]<br />
[[category:force fields]]</div>82.173.113.143