“…Recently, we proposed a new orientation-averaging rule called the η – ξ method, 13 on the basis of two characteristic variables η and ξ , representing the repulsive and attractive energy scales, respectively, as shown in eqn (7). η n = ε n σ 12 n , n = 1, 2, 3…, N Ω ξ n = ε n σ 6 n , n = 1, 2, 3…, N Ω ![]()
in which σ n and ε n are calculated by eqn 6(a) and (b). Subsequently, the effective L-J parameters σ and ε can be derived from η and ξ as follows. σ = ( η / ξ ) 1/6 ε = ( ξ 2 / η )…”