Table 1 Force field parameters for the R-32.

From: Prediction of thermophysical properties of R-454B based on molecular dynamic simulation and SAFT-based equation of state

Atom

σ(\(\dot{A}\))

\(\varepsilon /k\)(K)

q(e)

C

3.15

54.6

0.43960

F

2.94

44.0

 − 0.26138

H2

2.229

7.9

0.04158

Bond

kr (kJ/mol.\(\dot{A}\)2)

r0 (\(\dot{A}\))

 

C-F

1544.6

1.369

 

C-H

1472.89

1.094

 

Angle

k \(\theta\) (kJ/mol.\(rad\)2)

\({\theta }_{0}(deg)\)

 

H-C-H

146.54

113.6

 

F–C-F

367.61

108.7

 

H-C-F

249.92

108.6

 
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