Transferable potential for phase equilibria

Martin M G and J I Siepmann 1999. Novel Configurational-bias Monte Carlo Method for Blanche Molecules. Transferable Potentials for Phase Equilibria. 2. United-atom Description of Branchi Alkanes. Journal of Physical Chemistry 103 4508-4517. 

Chen, B. Potoff, J.J. Siepmann, J.I. 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. 2001, 105, 3093-3104. 

Martin M G and J I Siepmann 1999. Novel Configurational-bias Monte Carlo Method tor Branched Molecules Transferable Potentials for Phase Equilibria. 2 United-atom Description of Branched Alkanes Journal of Physical Chemistry 103 4508-4517 Metropolis N, A W Rosenbluth, M N Rosenbluth, A H Teller and E Teller 1953 Equation of State Calculations by Fast Computing Machines. Journal of Chemical Physics 21 1087-1092 Okamoto Y and U H E Hansmann 1995. Thermodynamics of HeUx-coU Transitions Studied by Multicanomcal Algorithms. Journal of Physical Chemistry 99 11276-11287 Panagiotopoulos A Z 1987. Direct Determination of Phase Coexistence Properties of Fluids by Monte Carlo Simulation in a New Ensemble. Molecular Physics 61.813-826 Pangali C, M Rao and B J Berne 1978 On a Novel Monte Carlo Scheme for Simulating Water and Aqueous Solutions Chemical Physics Letters 55 413-417. 

In transferable force fields, the parameters for a given functional group are deemed transferable between different molecules. There are numerous transferable force field families, which were developed for different applications. Below, some families relevant for chemical engineers are described optimized potentials for liquid simulations (OPLS) [96,110-112], transferable potential for phase equilibria (TraPPE) [113-122], optimized potential model for phase equilibria (OPPE) [59, 68, 107, 123-130], Nath, Escobedo, and de Pablo (NERD) force field [100,131-133], and the GIBBS99 exponential-6 force field [18,134], (cf. Table 1). Many force fields families are COTitinuously being improved and extended to include new types of compounds thus numerous versions are available. 

The transferable potential for phase equilibria (TraPPE) was originally developed by devising a xmited-atom representation for the alkyl segments (TraPPE-UA). However, a TraPPE force field with explicitly considered hydrogens (TraPPE-EH) [119] was also formulated. The TraPPE force field is available for a large number of compound families, including linear and branched alkanes [117, 118], alcohols... 

Chen B, Siepmaim J1 (1999) Transferable potentials for phase equilibria. 3. Explicit-hydro-gen description of n-alkanes. J Phys Chem B 103 5370-5379... 

Lubna N, Kamath G, Potoff JJ et al (2005) Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene. J Phys Chem B 109 24100-24107... 

Rai N, Siepmann 11 (2007) 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... 

Wick CD, Martin MG, Siepmann JI (2000) Transferable potentials for phase equilibria. 4. United-atom description of linear and branched aUcenes and aUcylbenzenes. J Phys Chem B 104 8008-8016... 

Martin, M.G., and Siepmann, J.I., 1998, Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes , J. Phys. Chem. B 102, 2569. 

Martin, M. G., and Siepmaim, J. 1. 1999. Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes , J. Phys. Chem.BNoh 103 pp4508-4517. 

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