Transferable Potentials for Phase Equilibria

TraPPE Publications from the Siepmann Group:

K.E. Anderson, C.J. Mundy, M.M. Hirschmann, and J.I. Siepmann,
First principles molecular dynamics simulations of hydrous silica melts,
Phys. Earth Planet. Inter., submitted for publication.
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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