-
6
-
-
0000921686
-
-
B. Smit, S. Karaborni, and J. I. Siepmann, J. Chem. Phys. 102, 2126 (1995); J. I. Siepmann, S. Karaborni, and B. Smit, J. Am. Chem. Soc. 115, 6454 (1993); J. I. Siepmann, S. Karabomi, and B. Smit, Nature (London) 365, 330 (1993).
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 2126
-
-
Smit, B.1
Karaborni, S.2
Siepmann, J.I.3
-
7
-
-
0000505848
-
-
B. Smit, S. Karaborni, and J. I. Siepmann, J. Chem. Phys. 102, 2126 (1995); J. I. Siepmann, S. Karaborni, and B. Smit, J. Am. Chem. Soc. 115, 6454 (1993); J. I. Siepmann, S. Karabomi, and B. Smit, Nature (London) 365, 330 (1993).
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 6454
-
-
Siepmann, J.I.1
Karaborni, S.2
Smit, B.3
-
8
-
-
0027664554
-
-
B. Smit, S. Karaborni, and J. I. Siepmann, J. Chem. Phys. 102, 2126 (1995); J. I. Siepmann, S. Karaborni, and B. Smit, J. Am. Chem. Soc. 115, 6454 (1993); J. I. Siepmann, S. Karabomi, and B. Smit, Nature (London) 365, 330 (1993).
-
(1993)
Nature (London)
, vol.365
, pp. 330
-
-
Siepmann, J.I.1
Karabomi, S.2
Smit, B.3
-
14
-
-
0001626403
-
-
J. I. Siepmann, M. G. Martin, C. Mundy, and M. L. Klein, Mol. Phys. 90, 687 (1997).
-
(1997)
Mol. Phys.
, vol.90
, pp. 687
-
-
Siepmann, J.I.1
Martin, M.G.2
Mundy, C.3
Klein, M.L.4
-
16
-
-
0001061046
-
-
M. G. Martin and J. I. Siepmann, J. Phys. Chem. B 102, 2569 (1998). This manuscript presents a new version of the TraPPE force field. Unfortunately, the manuscript (with revised force-field parameters) was received too late to include the new force field in our discussion.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 2569
-
-
Martin, M.G.1
Siepmann, J.I.2
-
17
-
-
85034282248
-
-
note
-
The obvious acronym sought for the force field proposed in this work would be NEDR, for "Nath, Escobedo, and de Pablo revised force field." However, transposing the last two letters results in an acronym that might be better associated with (some of) the authors of this work.
-
-
-
-
20
-
-
85034301035
-
-
note
-
Note that, strictly speaking, the standard tail correction expressions employed for simulation of simple fluids are not readily applicable to long, polymeric molecules. For simple fluids in the liquid phase, the radial distribution function g(r) becomes unity after a few molecular diameters; for polymeric molecules, however, a correlation hole effect causes the intermolecular radial distribution function to remain below unity over longer length scales. A standard tail correction expression is therefore only valid to the extent that the sum of intramolecular and intermolecular radial distribution functions is close to unity. Similarly, even for a very dilute vapor (for which the density is essentially zero and standard tail corrections would vanish), contributions to the energy arising from intramolecular interactions beyond the cutoff could represent a significant fraction of the "true" energy of the system and are not properly accounted for with a standard cutoff correction. In this work, however, we are only concerned with molecules of small-to-intermediate size. For simplicity, we have used a large cutoff (3.5 σ) and assumed that g(r)≈1 beyond the cutoff.
-
-
-
-
25
-
-
85034284400
-
-
note
-
Although the second virial coefficient only depends on the interactions between two molecules, three-body interactions between individual sites of such molecules are in effect.
-
-
-
-
29
-
-
3543141274
-
-
Saturated liquid densities extrapolated from the correlation of Ref. 28 are indistinguishable from those based on the correlation of C. F. Spencer and R. P. Danner, J. Chem. Eng. Data 17, 236 (1972).
-
(1972)
J. Chem. Eng. Data
, vol.17
, pp. 236
-
-
Spencer, C.F.1
Danner, R.P.2
-
34
-
-
0025435071
-
-
A. S. Teja, R. J. Lee, D. Rosenthal, and M. Anselme, Fluid Phase Equilibria 56, 153 (1990).
-
(1990)
Fluid Phase Equilibria
, vol.56
, pp. 153
-
-
Teja, A.S.1
Lee, R.J.2
Rosenthal, D.3
Anselme, M.4
-
38
-
-
0003696878
-
Vapor-Liquid Critical Properties
-
National Physical Laboratory, Teddington, United Kingdom, Feb.
-
D. Ambrose, "Vapor-Liquid Critical Properties" NPL Report Chem. 107, National Physical Laboratory, Teddington, United Kingdom, Feb. 1980.
-
(1980)
NPL Report Chem.
, pp. 107
-
-
Ambrose, D.1
|