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12344271673
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36449008463
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15
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85034563061
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note
-
Even using configurationally biased MC it is almost impossible to obtain convergence for long alkanes at very high densities.
-
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-
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20
-
-
85034560148
-
-
note
-
The expression (20) for the internal energy also shows that the torsion energy and intramolecular LJ interaction energy should be zero in the equilibrium configuration in order to compute a correct heat flux. We have not applied any correction to the intramolecular LJ energy and assume this effect to be small.
-
-
-
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27
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-
85034560412
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-
note
-
We have not reported the thermal conductivities because the initial relaxation time is only 20 fs (see discussion in Sec. III C 5). The integrals of λ(t) for the different time steps are, however, all within ±2%.
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28
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0000112791
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34
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