-
1
-
-
34247485960
-
-
Allen, M.P., Tildesley, D.J., 1987. Computer Simulation of Liquids. University Press, New York, pp. 54-58, 90-98 and 156-162.
-
-
-
-
2
-
-
0034274322
-
Molecular clusters in liquid methanol: a reverse Monte Carlo study
-
Bakó I., Jedlovsky P., and Pálinkás G. Molecular clusters in liquid methanol: a reverse Monte Carlo study. Journal of Molecular Liquids 87 (2000) 243-254
-
(2000)
Journal of Molecular Liquids
, vol.87
, pp. 243-254
-
-
Bakó, I.1
Jedlovsky, P.2
Pálinkás, G.3
-
3
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen H.J.C., Postman J.P.M., van Gunsteren W.F., DiNola A., and Haak J.R. Molecular dynamics with coupling to an external bath. Journal of Chemical Physics 81 (1984) 3684-3690
-
(1984)
Journal of Chemical Physics
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postman, J.P.M.2
van Gunsteren, W.F.3
DiNola, A.4
Haak, J.R.5
-
4
-
-
0000692122
-
Free energy perturbation study of octanol/water partition coefficients: comparison with continuum GB/SA calculations
-
Best S.A., Merz Jr. K.M., and Reynolds C.H. Free energy perturbation study of octanol/water partition coefficients: comparison with continuum GB/SA calculations. Journal of Physical Chemistry B 103 (1999) 714-726
-
(1999)
Journal of Physical Chemistry B
, vol.103
, pp. 714-726
-
-
Best, S.A.1
Merz Jr., K.M.2
Reynolds, C.H.3
-
5
-
-
0037158522
-
The structure of a concentrated aqueous solution of tertiary butanol: water pockets and resulting perturbations
-
Bowron D.T., and Moreno S.D. The structure of a concentrated aqueous solution of tertiary butanol: water pockets and resulting perturbations. Journal of Chemical Physics 117 (2002) 3753-3762
-
(2002)
Journal of Chemical Physics
, vol.117
, pp. 3753-3762
-
-
Bowron, D.T.1
Moreno, S.D.2
-
6
-
-
0037439624
-
Structural correlations of water molecules in a concentrated alcohol solution
-
Bowron D.T., and Moreno S.D. Structural correlations of water molecules in a concentrated alcohol solution. Journal of Physics: Condensed Matter 15 (2003) S121-S127
-
(2003)
Journal of Physics: Condensed Matter
, vol.15
-
-
Bowron, D.T.1
Moreno, S.D.2
-
8
-
-
34247472251
-
-
Chandler, D., 1987. Introduction to Modern Statistical Mechanics. Oxford University Press, New York, pp. 195-218
-
-
-
-
9
-
-
0037134595
-
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
-
Chen B., Potoff J.J., and 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. Journal of Physical Chemistry B 105 (2001) 3093-3104
-
(2001)
Journal of Physical Chemistry B
, vol.105
, pp. 3093-3104
-
-
Chen, B.1
Potoff, J.J.2
Siepmann, J.I.3
-
10
-
-
0036473727
-
Applied thermodynamics for process modeling
-
Chen C.C., and Mathias P.M. Applied thermodynamics for process modeling. A.I.Ch.E. Journal 48 (2002) 194-200
-
(2002)
A.I.Ch.E. Journal
, vol.48
, pp. 194-200
-
-
Chen, C.C.1
Mathias, P.M.2
-
12
-
-
0007818845
-
Investigation of structure, dynamics, and solvation in 1-octanol and its water-saturated solution: molecular dynamics and free-energy perturbation studies
-
Debolt S.E., and Kollman P.A. Investigation of structure, dynamics, and solvation in 1-octanol and its water-saturated solution: molecular dynamics and free-energy perturbation studies. Journal of the American Chemical Society 117 (1995) 5316-5340
-
(1995)
Journal of the American Chemical Society
, vol.117
, pp. 5316-5340
-
-
Debolt, S.E.1
Kollman, P.A.2
-
13
-
-
0037171737
-
Molecular segregation observed in a concentrated alcohol-water solution
-
Dixit S., Crain J., Poon W.C.K., Finney J.L., and Soper A.K. Molecular segregation observed in a concentrated alcohol-water solution. Nature 416 (2002) 829-832
-
(2002)
Nature
, vol.416
, pp. 829-832
-
-
Dixit, S.1
Crain, J.2
Poon, W.C.K.3
Finney, J.L.4
Soper, A.K.5
-
14
-
-
0036473751
-
Fast solvent screening via quantum chemistry: COSMO-RS approach
-
Eckert F., and Klamt A. Fast solvent screening via quantum chemistry: COSMO-RS approach. A.I.Ch.E. Journal 48 (2002) 369-385
-
(2002)
A.I.Ch.E. Journal
, vol.48
, pp. 369-385
-
-
Eckert, F.1
Klamt, A.2
-
15
-
-
0016572380
-
Group-contribution estimation of activity coefficients in nonideal liquid mixtures
-
Fredenslund A., Jones R.L., and Prausnitz J.M. Group-contribution estimation of activity coefficients in nonideal liquid mixtures. A.I.Ch.E. Journal 21 (1975) 1086-1099
-
(1975)
A.I.Ch.E. Journal
, vol.21
, pp. 1086-1099
-
-
Fredenslund, A.1
Jones, R.L.2
Prausnitz, J.M.3
-
16
-
-
2442514470
-
Hydrogen bonding in condensed-phase alcohols: some keys to understanding their structure and dynamics
-
González M.A., Bermejo F.J., Enciso E., and Cabrillo C. Hydrogen bonding in condensed-phase alcohols: some keys to understanding their structure and dynamics. Philosophical Magazine 84 (2004) 1599-1607
-
(2004)
Philosophical Magazine
, vol.84
, pp. 1599-1607
-
-
González, M.A.1
Bermejo, F.J.2
Enciso, E.3
Cabrillo, C.4
-
17
-
-
0000291225
-
Optimized intermolecular potential functions for liquid alcohols
-
Jorgensen W.L. Optimized intermolecular potential functions for liquid alcohols. Journal of Physical Chemistry 90 (1986) 1276-1284
-
(1986)
Journal of Physical Chemistry
, vol.90
, pp. 1276-1284
-
-
Jorgensen, W.L.1
-
18
-
-
1642527943
-
Global potential bioethanol production from wasted crops and crop residues
-
Kim S., and Dale B.E. Global potential bioethanol production from wasted crops and crop residues. Biomass and Bioenergy 26 (2004) 361-375
-
(2004)
Biomass and Bioenergy
, vol.26
, pp. 361-375
-
-
Kim, S.1
Dale, B.E.2
-
19
-
-
34247476869
-
-
King, C.J., 1971. Separation Processes. McGraw-Hill Book Company, San Francisco, pp. 23-40
-
-
-
-
20
-
-
34247521085
-
-
Klamt, A., 2005. Cosmo-RS From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design. Elsevier, Amsterdam.
-
-
-
-
23
-
-
34247476279
-
-
Madson, P.W., Monceaux, D.A., 1999. Fuel ethanol production. In: Jacques, K.A., Lyons, T.P., Kelsall, D.R. (Eds.), The Alcohol Textbook. A Reference for the Beverage, Fuel and Industrial Alcohol Industries, third ed. Nottingham University Press, Nottingham, UK, pp. 257-268.
-
-
-
-
28
-
-
24144438582
-
Solvent extraction of ethanol from aqueous solutions
-
Offeman R.D., Stephenson S.K., Robertson G.H., and Orts W.J. Solvent extraction of ethanol from aqueous solutions. II. Linear, branched, and ring-containing alcohol solvents. Industrial and Engineering Chemistry Research 44 (2005) 6797-6803
-
(2005)
II. Linear, branched, and ring-containing alcohol solvents. Industrial and Engineering Chemistry Research
, vol.44
, pp. 6797-6803
-
-
Offeman, R.D.1
Stephenson, S.K.2
Robertson, G.H.3
Orts, W.J.4
-
29
-
-
33645304022
-
Solvent extraction of ethanol from aqueous solutions using biobased oils, alcohols and esters
-
Offeman R.D., Stephenson S.K., Robertson G.H., and Orts W.J. Solvent extraction of ethanol from aqueous solutions using biobased oils, alcohols and esters. Journal of the American Oil Chemists Society 83 (2006) 153-157
-
(2006)
Journal of the American Oil Chemists Society
, vol.83
, pp. 153-157
-
-
Offeman, R.D.1
Stephenson, S.K.2
Robertson, G.H.3
Orts, W.J.4
-
31
-
-
0030728160
-
Hydrogen bonding in liquid alcohols: a computer simulation study
-
Padró J.A., Saiz L., and Garcia E. Hydrogen bonding in liquid alcohols: a computer simulation study. Journal of Molecular Structure 416 (1997) 243-248
-
(1997)
Journal of Molecular Structure
, vol.416
, pp. 243-248
-
-
Padró, J.A.1
Saiz, L.2
Garcia, E.3
-
32
-
-
34247491217
-
-
Poling, B.E., Prausnitz, J.M., O'Connell, J.P., 2001. The Properties of Gases and Liquids, fifth ed. McGraw-Hill, New York.
-
-
-
-
33
-
-
34247473087
-
-
Ponder, J.W., 2004. TINKER: Software Tools for Molecular Design (4.2 edition). Washington University School of Medicine, St. Louis.
-
-
-
-
34
-
-
1942535085
-
Thermodynamics of fluid-phase equilibria for standard chemical engineering operations
-
Prausnitz J.M., and Tavares F.W. Thermodynamics of fluid-phase equilibria for standard chemical engineering operations. A.I.Ch.E. Journal 50 (2004) 739-761
-
(2004)
A.I.Ch.E. Journal
, vol.50
, pp. 739-761
-
-
Prausnitz, J.M.1
Tavares, F.W.2
-
36
-
-
2542519250
-
Prediction of the vapour-liquid coexistence curve of alkanols by molecular simulation
-
Van Leeuwen M.E. Prediction of the vapour-liquid coexistence curve of alkanols by molecular simulation. Molecular Physics 87 (1996) 87-102
-
(1996)
Molecular Physics
, vol.87
, pp. 87-102
-
-
Van Leeuwen, M.E.1
-
38
-
-
0037360234
-
Potential synergies and challenges in refining cellulosic biomass to fuels, chemicals and power
-
Wyman C.E. Potential synergies and challenges in refining cellulosic biomass to fuels, chemicals and power. Biotechnology Progress 19 (2003) 254-262
-
(2003)
Biotechnology Progress
, vol.19
, pp. 254-262
-
-
Wyman, C.E.1
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