Table 5. Average Number of Molecules and Density at Equilibrium for Different Reactions for Different Methodsa.
| Reaction | ⟨NA⟩ | ⟨NProduct 1⟩ | ⟨NProduct 2⟩ | ⟨ρtot⟩ | Efficiency | Method |
|---|---|---|---|---|---|---|
| 199.8(3) | 200.2(3) | 0.766(0) | 1 × 10–3 | Conventional | ||
| A ⇌ B | 199(1) | 201(1) | 0.764(0) | 0.096 | Parallel Rx/CFC | |
| 200.1(4) | 199.9(4) | 0.766(0) | 0.20 | Serial Rx/CFC | ||
| 298.5(5) | 101.5(5) | 0.718(0) | 9 × 10–4 | Conventional | ||
| A ⇌ C | 298.5(8) | 101.5(8) | 0.716(0) | 0.079 | Parallel Rx/CFC | |
| 298.6(4) | 101.4(4) | 0.718(0) | 0.20 | Serial Rx/CFC | ||
| 372.5(3) | 54.9(6) | 0.766(0) | 3 × 10–5 | Conventional | ||
| A ⇌ 2D | 372.1(4) | 55.8(7) | 0.764(0) | 0.063 | Parallel Rx/CFC | |
| 372.4(2) | 55.2(4) | 0.765(0) | 0.11 | Serial Rx/CFC | ||
| 390.6(3) | 18.8(5) | 0.757(1) | 6 × 10–6 | Conventional | ||
| A ⇌ 2E | 390.6(2) | 18.9(3) | 0.755(0) | 0.048 | Parallel Rx/CFC | |
| 390.5(2) | 19.0(4) | 0.756(0) | 0.11 | Serial Rx/CFC | ||
| 345.2(5) | 54.8(5) | 54.8(2) | 0.766(0) | 3 × 10–5 | Conventional | |
| A ⇌ D + F | 345.4(6) | 54.6(6) | 54.6(6) | 0.764(0) | 0.067 | Parallel Rx/CFC |
| 345.3(6) | 54.7(6) | 54.7(6) | 0.765(0) | 0.12 | Serial Rx/CFC | |
| 368.1(6) | 31.9(6) | 31.9(6) | 0.752(0) | 1 × 10–5 | Conventional | |
| A ⇌ D + E | 368.2(4) | 31.8(4) | 31.8(4) | 0.749(1) | 0.063 | Parallel Rx/CFC |
| 368.1(5) | 31.9(5) | 31.9(5) | 0.751(0) | 0.11 | Serial Rx/CFC |
a
The efficiency is defined in Section 4. The reduced pressure and temperature are set to P = 5.0 and T = 2.0, respectively. Simulations are started with 400 molecules of type A. The interaction parameters of different molecules are listed in Table 1. The numbers between brackets denote the uncertainty in the last digit.