Solutions of two cross-associating chain molecular species (n-chains and p-chains) containing both associative (“sticky”) and non-associative monomer links have been simulated by molecular dynamics. The inactive monomers increase the stickers’ association equilibrium constant due to the excluded volume effect. In a wide concentration range, the equilibrium constant can be approximated as a simple function of the total volume concentration of the inert monomers, the volume effectively excluded by one inert monomer being about the same at different mixture compositions. Characteristics of molecular aggregates formed at pre-gelation and gelation conditions are examined, including effects of local cyclization.

通过分子动力学模拟了同时包含缔合（“粘性”）和非缔合单体键的两个交叉缔合链分子种类（n链和p链）的溶液。非活性单体由于排除了体积效应而增加了胶粘剂的缔合平衡常数。在很宽的浓度范围内，平衡常数可以近似作为惰性单体总体积浓度的简单函数，在不同的混合物组成下，一种惰性单体有效排除的体积大致相同。检查了在预胶凝和胶凝条件下形成的分子聚集体的特征，包括局部环化的影响。