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

Figure 6.

Figure 6

(a) and (c) Probability distributions p(λ, δ) for reactants (δ = 1) and reactions products (δ = 0) for reaction (a) A ⇌ B and (c) A ⇌ D + E at a reduced temperature T = 2 and constant reduced pressure P = 3.0. (b) and (d) Weight functions (in units of kBT) to flatten the corresponding probability distributions of λ and to ensure that it is equally likely to have fractional molecules of reactants and reaction products for reactions (b) A ⇌ B and (d) A ⇌ D + E.