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. 2017 Jul 24;13(9):4452–4466. doi: 10.1021/acs.jctc.7b00092

Table 6. Chemical Potentials of Reactants and Reaction Products for Different Reactions of the Lennard-Jones System at Different Pressures Obtained with Serial Rx/CFCa.

Reaction P reactants νiμiexcess reactants νiμitot products νiμiexcess products νiμitot
  0.3 –0.344(9) 7.036(9) –0.344(6) 7.036(6)
A ⇌ B 1.0 0.07(1) 9.42(1) 0.066(6) 9.421(6)
  3.0 2.73(1) 12.95(1) 2.727(6) 12.953(6)
  5.0 5.23(1) 15.74(1) 5.23(2) 15.73(1)
  0.3 –0.265(8) 7.101(8) –0.133(6) 7.101(6)
A ⇌ C 1.0 0.25(1) 9.66(1) 0.79(1) 9.67(1)
  3.0 2.887(6) 13.541(6) 4.32(1) 13.53(1)
  5.0 5.35(2) 16.53(2) 7.51(2) 16.52(2)
  0.3 –0.34(1) 6.13(1) –0.68(1) 6.12(1)
A ⇌ 2D 1.0 0.07(1) 9.49(1) 0.13(1) 9.48(1)
  3.0 2.73(1) 13.79(1) 5.43(4) 13.74(2)
  5.0 5.23(2) 16.84(2) 10.45(3) 16.74(2)
  0.3 –0.240(9) 6.253(8) –0.205(9) 6.245(9)
A ⇌ 2E 1.0 0.247(8) 9.791(7) 1.553(9) 9.772(9)
  3.0 2.81(1) 14.08(1) 8.45(3) 13.98(1)
  5.0 5.25(3) 17.02(3) 14.78(8) 16.67(6)
  0.3 –0.340(8) 4.319(8) –0.68(1) 4.32(1)
A ⇌ D + F 1.0 0.07(1) 8.30(2) 0.13(1) 8.29(1)
  3.0 2.724(9) 13.246(6) 5.44(2) 13.213(8)
  5.0 5.23(1) 16.57(1) 10.45(4) 16.52(2)
  0.3 –0.270(7) 4.418(7) –0.41(1) 4.43(1)
A ⇌ D + E 1.0 0.220(9) 8.578(9) 0.96(1) 8.57(1)
  3.0 2.809(9) 13.573(9) 7.04(2) 13.528(6)
  5.0 5.27(2) 16.80(2) 12.69(6) 16.69(3)
a

The reduced temperature is set to T = 2.0. The interaction parameters of different molecules are listed in Table 1. The numbers between brackets denote the uncertainty in the last digit.