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Revision 3587 by skuang, Wed Apr 14 19:56:44 2010 UTC

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2   %% http://bibdesk.sourceforge.net/
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4  
5 < %% Created for Shenyu Kuang at 2010-04-14 12:51:20 -0400
5 > %% Created for Shenyu Kuang at 2010-04-14 15:48:27 -0400
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8   %% Saved with string encoding Unicode (UTF-8)
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10  
11  
12 + @article{ISI:000261835100054,
13 +        Abstract = {{Transport properties of liquid methanol and ethanol are predicted by
14 +   molecular dynamics simulation. The molecular models for the alcohols
15 +   are rigid, nonpolarizable, and of united-atom type. They were developed
16 +   in preceding work using experimental vapor-liquid equilibrium data
17 +   only. Self- and Maxwell-Stefan diffusion coefficients as well as the
18 +   shear viscosity of methanol, ethanol, and their binary mixture are
19 +   determined using equilibrium molecular dynamics and the Green-Kubo
20 +   formalism. Nonequilibrium molecular dynamics is used for predicting the
21 +   thermal conductivity of the two pure substances. The transport
22 +   properties of the fluids are calculated over a wide temperature range
23 +   at ambient pressure and compared with experimental and simulation data
24 +   from the literature. Overall, a very good agreement with the experiment
25 +   is found. For instance, the self-diffusion coefficient and the shear
26 +   viscosity are predicted with average deviations of less than 8\% for
27 +   the pure alcohols and 12\% for the mixture. The predicted thermal
28 +   conductivity agrees on average within 5\% with the experimental data.
29 +   Additionally, some velocity and shear viscosity autocorrelation
30 +   functions are presented and discussed. Radial distribution functions
31 +   for ethanol are also presented. The predicted excess volume, excess
32 +   enthalpy, and the vapor-liquid equilibrium of the binary mixture
33 +   methanol + ethanol are assessed and agree well with experimental data.}},
34 +        Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}},
35 +        Affiliation = {{Vrabec, J (Reprint Author), Univ Stuttgart, Inst Thermodynam \& Thermal Proc Engn, D-70550 Stuttgart, Germany. {[}Vrabec, Jadran] Univ Stuttgart, Inst Thermodynam \& Thermal Proc Engn, D-70550 Stuttgart, Germany. {[}Guevara-Carrion, Gabriela; Hasse, Hans] Univ Kaiserslautern, Lab Engn Thermodynam, D-67663 Kaiserslautern, Germany. {[}Nieto-Draghi, Carlos] Inst Francais Petr, F-92852 Rueil Malmaison, France.}},
36 +        Author = {Guevara-Carrion, Gabriela and Nieto-Draghi, Carlos and Vrabec, Jadran and Hasse, Hans},
37 +        Author-Email = {{vrabec@itt.uni-stuttgart.de}},
38 +        Date-Added = {2010-04-14 15:43:29 -0400},
39 +        Date-Modified = {2010-04-14 15:43:29 -0400},
40 +        Doc-Delivery-Number = {{385SY}},
41 +        Doi = {{10.1021/jp805584d}},
42 +        Issn = {{1520-6106}},
43 +        Journal = {{JOURNAL OF PHYSICAL CHEMISTRY B}},
44 +        Journal-Iso = {{J. Phys. Chem. B}},
45 +        Keywords-Plus = {{STEFAN DIFFUSION-COEFFICIENTS; MONTE-CARLO CALCULATIONS; ATOM FORCE-FIELD; SELF-DIFFUSION; DYNAMICS SIMULATION; PHASE-EQUILIBRIA; LIQUID METHANOL; TEMPERATURE-DEPENDENCE; COMPUTER-SIMULATION; MONOHYDRIC ALCOHOLS}},
46 +        Language = {{English}},
47 +        Month = {{DEC 25}},
48 +        Number = {{51}},
49 +        Number-Of-Cited-References = {{86}},
50 +        Pages = {{16664-16674}},
51 +        Publisher = {{AMER CHEMICAL SOC}},
52 +        Subject-Category = {{Chemistry, Physical}},
53 +        Times-Cited = {{5}},
54 +        Title = {{Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and Their Mixture}},
55 +        Type = {{Article}},
56 +        Unique-Id = {{ISI:000261835100054}},
57 +        Volume = {{112}},
58 +        Year = {{2008}},
59 +        Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp805584d%7D}}
60 +
61 + @article{ISI:000258460400020,
62 +        Abstract = {{Nonequilibrium molecular dynamics simulations with the nonpolarizable
63 +   SPC/E (Berendsen et al., J. Phys. Chem. 1987, 91, 6269) and the
64 +   polarizable COS/G2 (Yu and van Gunsteren, J. Chem. Phys. 2004, 121,
65 +   9549) force fields have been employed to calculate the thermal
66 +   conductivity and other associated properties of methane hydrate over a
67 +   temperature range from 30 to 260 K. The calculated results are compared
68 +   to experimental data over this same range. The values of the thermal
69 +   conductivity calculated with the COS/G2 model are closer to the
70 +   experimental values than are those calculated with the nonpolarizable
71 +   SPC/E model. The calculations match the temperature trend in the
72 +   experimental data at temperatures below 50 K; however, they exhibit a
73 +   slight decrease in thermal conductivity at higher temperatures in
74 +   comparison to an opposite trend in the experimental data. The
75 +   calculated thermal conductivity values are found to be relatively
76 +   insensitive to the occupancy of the cages except at low (T <= 50 K)
77 +   temperatures, which indicates that the differences between the two
78 +   lattice structures may have a more dominant role than generally thought
79 +   in explaining the low thermal conductivity of methane hydrate compared
80 +   to ice Ih. The introduction of defects into the water lattice is found
81 +   to cause a reduction in the thermal conductivity but to have a
82 +   negligible impact on its temperature dependence.}},
83 +        Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}},
84 +        Affiliation = {{Jordan, KD (Reprint Author), US DOE, Natl Energy Technol Lab, POB 10940, Pittsburgh, PA 15236 USA. {[}Jiang, Hao; Myshakin, Evgeniy M.; Jordan, Kenneth D.; Warzinski, Robert P.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. {[}Jiang, Hao; Jordan, Kenneth D.] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA. {[}Jiang, Hao; Jordan, Kenneth D.] Univ Pittsburgh, Ctr Mol \& Mat Simulat, Pittsburgh, PA 15260 USA. {[}Myshakin, Evgeniy M.] Parsons Project Serv Inc, South Pk, PA 15129 USA.}},
85 +        Author = {Jiang, Hao and Myshakin, Evgeniy M. and Jordan, Kenneth D. and Warzinski, Robert P.},
86 +        Date-Added = {2010-04-14 15:38:14 -0400},
87 +        Date-Modified = {2010-04-14 15:38:14 -0400},
88 +        Doc-Delivery-Number = {{337UG}},
89 +        Doi = {{10.1021/jp802942v}},
90 +        Funding-Acknowledgement = {{E.M.M. ; National Energy Technology Laboratory's Office of Research and Development {[}41817.660.01.03]; ORISE Part-Time Faculty Program ; {[}DE-AM26-04NT41817]; {[}41817.606.06.03]}},
91 +        Funding-Text = {{We thank Drs. John Tse, Niall English, and Alan McGaughey for their comments. H.J. and K.D.J. performed this work under Contract DE-AM26-04NT41817, Subtask 41817.606.06.03, and E.M.M. performed this work under the same contract, Subtask 41817.660.01.03, in support of the National Energy Technology Laboratory's Office of Research and Development. K.D.J. was also supported at NETL by the ORISE Part-Time Faculty Program during the early stages of this work.}},
92 +        Issn = {{1520-6106}},
93 +        Journal = {{JOURNAL OF PHYSICAL CHEMISTRY B}},
94 +        Journal-Iso = {{J. Phys. Chem. B}},
95 +        Keywords-Plus = {{LIQUID WATER; CLATHRATE HYDRATE; HEAT-CAPACITY; FORCE-FIELDS; ICE; ANHARMONICITY; SUMMATION; MODELS; SILICA}},
96 +        Language = {{English}},
97 +        Month = {{AUG 21}},
98 +        Number = {{33}},
99 +        Number-Of-Cited-References = {{51}},
100 +        Pages = {{10207-10216}},
101 +        Publisher = {{AMER CHEMICAL SOC}},
102 +        Subject-Category = {{Chemistry, Physical}},
103 +        Times-Cited = {{8}},
104 +        Title = {{Molecular dynamics Simulations of the thermal conductivity of methane hydrate}},
105 +        Type = {{Article}},
106 +        Unique-Id = {{ISI:000258460400020}},
107 +        Volume = {{112}},
108 +        Year = {{2008}},
109 +        Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp802942v%7D}}
110 +
111   @article{ISI:000184808400018,
112          Abstract = {{A new non-equilibrium molecular dynamics algorithm is presented based
113     on the original work of Willer-Plathe, (1997, J. chem. Phys., 106,

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