Transferable Potentials for Phase Equilibria

TraPPE Publications from the Siepmann Group:

B.L. Eggimann, A.J. Sunnarborg, H.D. Stern, A.P. Bliss, and J.I. Siepmann,
An online parameter and property database for the TraPPE force field,
Molec. Simul., 40, 101-105 (2014).
P. Bai, M. Tsapatsis, and J.I. Siepmann,
TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites,
J. Phys. Chem. C, 117, 24375-24387 (2013).
N. Rai, and J.I. Siepmann,
Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds,
J. Phys. Chem. B, 117, 273-288 (2013).
S.J. Keasler, S.M. Charan, C.D. Wick, I.G. Econonmou, and J.I. Siepmann,
Transferable potentials for phase equilibria-United atom description of five- and six-membered cyclic alkanes and ethers,
J. Phys. Chem. B, 116, 11234-11246 (2012).
Publication Omission Error: Bond lengths for cyclic alkanes and ethers were inadvertently omitted. Correct bond lengths are provided below.
Bond r [Å]
CHx–CHx 1.54
CHx–O 1.44
K.A. Maerzke, and J.I. Siepmann,
Transferable potentials for phase equilibria - Coarse-grain description for linear alkanes,
J. Phys. Chem. B, 115, 3452-3465 (2011).
L. Zhang, and J.I. Siepmann,
Development of the TraPPE force field for ammonia,
Collect. Czech. Chem. Commun., 75, 577-591 (2010).
K.A. Maerzke, N.E. Schultz, R.B. Ross, and J.I. Siepmann,
TraPPE-UA force field for acrylates and Monte Carlo simulations for their mixtures with alkanes and alcohols,
J. Phys. Chem. B, 113, 6415-6425 (2009).
N. Rai, D. Bhatt, J.I. Siepmann, and L.E. Fried,
Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria,
J. Chem. Phys., 129, art. no. 194510/8 pages (2008).
M.-B.H. Ketko, J.L. Rafferty, J.I. Siepmann, and J.J. Potoff,
Development of the TraPPE-UA force field for ethylene oxide,
Fluid Phase Equil., 274, 44-49 (2008).
N. Rai, A.J. Wagner, R.B. Ross, and J.I. Siepmann,
Application of the TraPPE force field to predicting the Hildebrand solubility parameters of organic solvents and monomer units,
J. Chem. Theor. Comp., 4, 136-144 (2008).
N. Rai, and J.I. Siepmann,
Transferable potentials for phase equilibria. 9. Explicit-hydrogen description of benzene and 5-membered and 6-membered heterocyclic aromatic compounds,
J. Phys. Chem. B, 111, 10790-10799 (2007).
Publication Misprint: Benzene partial charges were published with incorrect magnitude. Corrected values are shown below.
Molecule Atom q [e]
benzene C -0.095
H +0.095
L. Zhang, and J.I. Siepmann,
Direct calculation of Henry's law constants from Gibbs ensemble Monte Carlo simulations: Nitrogen, oxygen, carbon dioxide, and methane in ethanol,
Theor. Chem. Acc., 115, 391-397 (2006).
N. Lubna, G. Kamath, J.J. Potoff, N. Rai, and J.I. Siepmann,
Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene,
J. Phys. Chem. B, 109, 24100-24107 (2005).
C.D. Wick, J.M. Stubbs, N. Rai, and J.I. Siepmann,
Transferable potentials for phase equilibria. 7. United-atom description for nitrogen, amines, amides, nitriles, pyridine and pyrimidine,
J. Phys. Chem. B, 109, 18974-18982 (2005).
Publication Misprint: The wrong symbol for dihedral angles was typeset. The correct equation for TraPPE 7 torsional potentials is shown below.
Corrected Eq. 5
L. Zhang, and J.I. Siepmann,
Pressure dependence of the vapor-liquid-liquid phase behavior of ternary mixtures consisting of n-alkanes, n-perfluoroalkanes and carbon dioxide,
J. Phys. Chem. B, 109, 2911-2919 (2005).
J.-S. Lee, C.D. Wick, J.M. Stubbs, and J.I. Siepmann,
Simulating the vapour-liquid equilibria of large cyclic alkanes,
Mol. Phys., 103, 99-104 (2005).
J.M. Stubbs, J.J. Potoff, and J.I. Siepmann,
Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones and aldehydes,
J. Phys. Chem. B, 108, 17596-17605 (2004).
Publication Misprint: An incorrect value for parameter c1/kB in the alkane torsional potential was published. Corrected parameters are shown below.
Torsion c0/kB [K] c1/kB [K] c2/kB [K] c3/kB [K]
CHx–CH2–CH2–CHy 0 355.03 -68.19 791.32
C.D. Wick, J.I. Siepmann, W.L. Klotz, and M.R. Schure,
Temperature effects on the retention of n-alkanes and arenes in helium-squalane gas-liquid chromatography: Experiment and molecular simulation,
J. Chromatogr. A, 954, 181-190 (2002).
B. Chen, J.J. Potoff, and J.I. 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,
J. Phys. Chem. B, 105, 3093-3104 (2001).
Publication Misprint: An incorrect value for parameter c1/kB in the alkane torsional potential was published. Corrected parameters are shown below.
Torsion c0/kB [K] c1/kB [K] c2/kB [K] c3/kB [K]
CHx–CH2–CH2–CHy 0 355.03 -68.19 791.32
J.J. Potoff, and J.I. Siepmann,
Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide and nitrogen,
AIChE J., 47, 1676-1682 (2001).
C.D. Wick, M.G. Martin, and J.I. Siepmann,
Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and of alkylbenzenes,
J. Phys. Chem. B, 104, 8008-8016 (2000).
Publication Misprint: Alkene torsional potential parameters were published with a factor of 1/2 included but not specified; alkybenzene torsion parameters were published without mention of the included kB factor.
Corrected parameters and descriptions are below.
Torsion (eq. 5) d0/kB [K] φ0 [rad]
CHx–CH=CH–CHy (cis) 24800 π
CHx–CH=CH–CHy (trans) 26800 0
Torsion (eq. 6) e0/kB [K] e1 [rad]
CHx(aro)–C(aro)–CH2–CHx 131 π
CHx(aro)–C(aro)–CH(sp2)–CHx 167 5π/3
B. Chen, J. Xing, and J.I. Siepmann,
Development of polarizable water force fields for phase equilibrium calculations,
J. Phys. Chem. B, 104, 2391-2401 (2000).
B. Chen, and J.I. Siepmann,
Transferable potentials for phase equilibria. 3. Explicit-hydrogen description of n-alkanes,
J. Phys. Chem. B, 103, 5370-5379 (1999).
M.G. Martin, and J.I. Siepmann,
Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes,
J. Phys. Chem. B, 103, 4508-4517 (1999).
Publication Misprint: An incorrect value for parameter c1/kB in the alkane torsional potential was published. Corrected parameters are shown below.
Torsion c0/kB [K] c1/kB [K] c2/kB [K] c3/kB [K]
CHx–CH2–CH2–CHy 0 355.03 -68.19 791.32
M.G. Martin, and J.I. Siepmann,
Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,
J. Phys. Chem. B, 102, 2569-2577 (1998).

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TraPPE Publications from Affliated Groups:

N. Sokkalingam, G. Kamath, M. Coscione, and J.J. Potoff,
Extension of the Transferable Potentials for Phase Equilibria Force Field to Dimethylmethyl Phosphonate, Sarin, and Soman,
J. Phys. Chem. B, 113, 10292-10297 (2009).
G. Kamath, J. Robinson, and J.J. Potoff,
Application of TraPPE-UA force field for determination of vapor-liquid equilibria of carboxylate esters,
Fluid Phase Equilibria, 240, 46-55 (2006).

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