Revised VSS and L-J Model Parameters for 8 Common Gases up to 2200 K
Authors: Andrew Weaver and Alina Alexeenko
Revised parameters for variable soft sphere (VSS) and Lennard-Jones (L-J) (6-12) models are presented for 8 common gases in the temperature range 20-2200 K. The new parameters are based on a critical review of experimental measurements and ab-initio calculations of shear viscosity and self-diffusion coefficients. The optimized parameters are assessed relative to experimental measurements and ab-initio calculations of thermal conductivity. Results indicate most significant improvements for the VSS model occur when considering lighter gases where repulsive forces are more important. The agreement with transport property measurements for He gas extends to much higher temperatures using the revised parameters. The accuracy of the L-J model is more significantly improved when considering the heavier gases for which attractive forces are important over a wider temperature range.
Table 1: Recommended VSS Model Parameters for 8 Common Gases in Temperature Range 20-2200 K
Interaction
H2-H2
He-He
Ne-Ne
N2-N2
O2-O2
Ar-Ar
Kr-Kr
Xe-Xe
T Range (K)
20-2200
140-2000
80-2200
50-2200
50-2200
90-2200
140-2000
180-2000
2.9016
2.2980
2.4840
3.8705
3.8631
3.5645
4.0957
4.4165
0.689
0.712
0.675
0.686
0.7154
0.697
0.7344
0.7407
1.370
1.429
1.331
1.365
1.2929
1.311
1.312
1.336
296
350
823.15
353.15
298.15
523.15
473.15
723.15
8.86
22.13
64.96
20.24
20.53
35.07
37.87
50.67
1.37
1.39
1.35
1.37
1.31
1.33
1.31
1.33
(%)
0.05
0.0066
0.0069
0.46
0.42
0.38
0.22
0.36
Table 2: Recommended L-J Model Parameters for 8 Common Gases in Temperature Range 20-2200 K
Interaction
H2-H2
He-He
Ne-Ne
N2-N2
O2-O2
Ar-Ar
Kr-Kr
Xe-Xe
T Range (K)
20-1000
140-1000
80-2200
50-2200
50-2000
90-2200
140-2000
180-1500
63.997
9.8725
75.748
84.942
121.74
143.78
207.44
262.68
2.7828
2.5238
2.6016
3.7047
3.3920
3.3237
3.5160
3.903
(%)
0.38
0.12
0.05
0.02
0.0056
0.14
0.0076
0.0038
Supplemental Data:
- The zip file contains 8 files of transport property calculations corresponding to each of the 8 gases:
- H2-H2.txt
- He-He.txt
- Ne-Ne.txt
- N2-N2.txt
- O2-O2.txt
- Ar-Ar.txt
- Kr-Kr.txt
- Xe-Xe.txt
How to Cite:
Weaver, A.B. and Alexeenko, A.A., "Revised Variable Soft Sphere and Lennard-Jones Model Parameters for Eight Common Gases up to 2200 K," J. Phys. Chem. Ref. Data, Vol. 44, No. 2, 2015, pp. 023103.