Please let us know of any additional parameters that you suspect may not be correct

 

Correct Potential Parameters (shown in bold font)

Bond Lengths for Cyclic Alkanes and Ethers

Bond
r [Å]
CHx–CHx
1.54
CHx–O
1.44

in:

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).

Alkane torsion parameter

Torsion
c0/kB [K]
c1/kB [K]
c2/kB [K]
c3/kB [K]
CHx–CH2–CH2–CHy
0
355.03
-68.19
791.32

in:

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).

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).

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).

Alkene and Alkylbenzene Torsional Potential Parameters

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

in:

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).

TraPPE-EH Partial Charges for Aromatic Heterocycles

Molecule
carbon
q (e)
hydrogen
q (e)
benzene
C
-0.095
H
0.095

in:

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).

TraPPE 7. Torsional Potential Equation

eq. 5

in:

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).

Return to TraPPE main page


Chemical Theory Center | Chemistry Department | Chemical Engineering and Materials Science Department | Minnesota Supercomputing Institute | University of Minnesota | Internal