References
- Gupta , S. and Olson , J.D. 2003 . Industrial needs in physical properties . Ind. Eng. Chem. Res. , 42 : 6359 – 6374 .
- Deublein , S. , Eckl , B. , Stoll , J. , Lishchuk , S.V. , Guevara-Carrion , G. , Glass , C.W. , Merker , T. , Bernreuther , M. , Hasse , H. and Vrabec , J. 2011 . ms2: A molecular simulation tool for thermodynamic properties . Comput. Phys. Commun. , 182 : 2350 – 2367 .
- Poncela , A. , Rubio , A.M. and Freire , J.J. 1997 . Determination of the potential parameters of a site model from calculations of second virial coefficients of linear and branched alkanes . Mol. Phys. , 91 : 189 – 201 .
- Kristof , T. , Vorholz , J. , Liszi , J. , Rumpf , B. and Maurer , G. 1999 . A simple effective pair potential for the molecular simulation of the thermodynamic properties of ammonia . Mol. Phys. , 97 : 1129 – 1137 .
- Ketko , M.H. , Rafferty , J. , Siepmann , J.I. and Potoff , J.J. 2008 . Development of the TraPPE-UA force field for ethylene oxide . Fluid Phase Equilib. , 274 : 44 – 49 .
- Bourasseau , E. , Haboudou , M. , Boutin , A. , Fuchs , A.H. and Ungerer , P. 2003 . New optimization method for intermolecular potentials: Optimization of a new anisotropic united atoms potential for olefins: Prediction of equilibrium properties . J. Chem. Phys. , 118 : 3020 – 3034 .
- Eckl , B. , Vrabec , J. and Hasse , H. 2008 . Molecular modelling and simulation for the process design . Chemie Ingenieur Technik , 80 : 25 – 33 .
- Eckl , B. , Vrabec , J. and Hasse , H. 2008 . An optimised molecular model for ammonia . Mol. Phys. , 106 : 1039 – 1046 .
- Eckl , B. , Vrabec , J. and Hasse , H. 2008 . On the application of force fields for predicting a wide variety of properties: Ethylene oxide as an example . Fluid Phase Equilib. , 274 : 16 – 26 .
- Huang , Y.L. , Vrabec , J. and Hasse , H. 2009 . Prediction of ternary vapor–liquid equilibria for 33 systems by molecular simulation . Fluid Phase Equilib. , 287 : 62 – 69 .
- Eckl , B. , Horsch , M. , Vrabec , J. and Hasse , H. 2009 . Molecular Modeling and Simulation of Thermophysical Properties: Application to Pure Substances and Mixtures , High Performance Computing in Science and Engineering '08 119 – 133 . Berlin : Springer .
- Merker , T. , Guevara-Carrion , G. , Vrabec , J. and Hasse , H. 2009 . Molecular Modeling of Hydrogen Bonding Fluids: New Cyclohexanol Model and Transport Properties of Short Monohydric Alcohols , High Performance Computing in Science and Engineering '08 529 – 541 . Berlin : Springer .
- Vrabec , J. , Huang , Y.L. and Hasse , H. 2009 . Molecular models for 267 binary mixtures validated by vapor–liquid equilibria: A systematic approach . Fluid Phase Equilib. , 279 : 120 – 135 .
- Merker , T. , Vrabec , J. and Hasse , H. 2012 . Engineering molecular models: Efficient parametrization procedure and cyclohexanol as case study . Soft Mater. , 10 : 3 – 24 .
- Errington , J.R. and Panagiotopoulos , A.Z. 1998 . Phase equilibria of the modified Buckingham exponential-6 potential from Hamiltonian scaling grand canonical Monte Carlo . J. Chem. Phys. , 109 : 1093 – 1100 .
- Faller , R. , Schmitz , H. , Biermann , O. and Muller-Plathe , F. 1999 . Automatic parameterization of force fields for liquids by simplex optimization . J. Comput. Chem. , 20 : 1009 – 1017 .
- Ungerer , P. , Beauvais , C. , Delhommelle , J. , Boutin , A. , Rousseau , B. and Fuchs , A.H. 2000 . Optimization of the anisotropic united atoms intermolecular potential for n-alkanes . J. Chem. Phys. , 112 : 5499 – 5510 .
- Eckl , B. , Vrabec , J. and Hasse , H. 2008 . Set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data . J. Phys. Chem. B , 112 : 12710 – 12721 .
- Schmidt , M.W. , Baldridge , K.K. , Boatz , J.A. , Elbert , S.T. , Gordon , M.S. , Jensen , J.H. , Koseki , S. , Matsunaga , N. , Nguyen , K.A. , Su , S.J. , Windus , T.L. , Dupuis , M. and Montgomery , J.A. 1993 . General atomic and molecular electronic structure system . J. Comput. Chem. , 14 : 1347 – 1363 .
- Klamt , A. 1995 . Conductor-like screening model for real solvents – a new approach to the quantitative calculation of solvation phenomena . J. Phys. Chem. , 99 : 2224 – 2235 .
- Stone , A.J. 2008 . Intermolecular potentials . Science , 321 : 787 – 789 .
- Hulsmann , M. , Vrabec , J. , Maass , A. and Reith , D. 2010 . Assessment of numerical optimization algorithms for the development of molecular models . Comput. Phys. Commun. , 181 : 887 – 905 .
- Stoll , J. 2005 . Molecular Models for the Prediction of Thermophysical Properties of Pure Fluids and Mixtures Fortschritt-Berichte VDI, Reihe 3, Vol. 836, VDI-Verlag, Dūsseldorf
- Rowley , R. , Wilding , W. , Oscarson , J. , Yang , Y. , Zundel , N. , Daubert , T. and Danner , R. 2003 . Design Institute for Physical Properties, AIChE .
- Panagiotopoulos , A.Z. 1987 . Direct determination of phase coexistence properties of fluids by Monte-Carlo simulation in a new ensemble . Mol. Phys. , 61 : 813 – 826 .
- Vrabec , J. and Hasse , H. 2002 . Grand equilibrium: vapour–liquid equilibria by a new molecular simulation method . Mol. Phys. , 100 : 3375 – 3383 .
- Lotfi , A. , Vrabec , J. and Fischer , J. 1992 . Vapor liquid equilibria of the Lennard-Jones fluid from the Npt plus test particle method . Mol. Phys. , 76 : 1319 – 1333 .
- Lorentz , H. 1881 . Über die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gases . Annalen der Physik , 248 : 127 – 136 .
- Berthelot , D. 1898 . Sur le melange des gaz . Comptes Rendues de l'Academie des Sciences , 126 : 1703 – 1706 .
- Christou , G. , Young , C.L. and Svejda , P. 1991 . Gas–liquid critical-temperatures of mixtures of propane, butane, pentane, sulfur-hexafluoride, dichlorodifluoromethane and chlorotrifluoromethane with less volatile compounds of a range of varying polarities . Fluid Phase Equilib. , 67 : 45 – 53 .
- Marsh , K.N. , Young , C.L. , Morton , D.W. , Ambrose , D. and Tsonopoulos , C. 2006 . Vapor–liquid critical properties of elements and compounds. 9. Organic compounds containing nitrogen . J. Chem. Eng. Data , 51 : 305 – 314 .
- Ewing , M.B. and Ochoa , J.C.S. 2004 . Vapor pressures of acetonitrile determined by comparative ebulliometry . J. Chem. Eng. Data , 49 : 486 – 491 .
- Panagiotopoulos , A.Z. , Quirke , N. , Stapleton , M. and Tildesley , D.J. 1988 . Phase equilibria by simulation in the Gibbs ensemble – alternative derivation, generalization and application to mixture and membrane equilibria . Mol. Phys. , 63 : 527 – 545 .
- Towhee (2008), Available at http://www.towhee.sourceforge.org
- Lyubartsev , A.P. , Martinovski , A.A. , Shevkunov , S.V. and Vorontsov-Velyaminov , P.N. 1992 . New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles . J. Chem. Phys. , 96 : 1776 – 1783 .
- Nezbeda , I. and Kolafa , J. 1991 . A new version of the insertion particle method for determining the chemical potential by Monte Carlo simulation . Mol. Simul. , 5 : 391 – 403 .
- Widom , B. 1963 . Some topics in theory of fluids . J. Chem. Phys. , 39 : 2808 – 2812 .
- Flyvbjerg , H. and Petersen , H.G. 1989 . Error estimates on averages of correlated data . J. Chem. Phys. , 91 : 461 – 466 .