过氧化氢水合物稳定性分子动力学模拟研究

Molecular Dynamics Simulation on Stability Characteristics of Hydrogen Peroxide Hydrate

采用分子动力学模拟方法研究过氧化氢(Hydrogen Peroxide,HP)作为客体分子形成结构Ⅰ型(SI)水合物稳定性。系统分析了不同数目的HP填充到SI笼子中形成水合物晶体稳定机理。模拟表明,无辅助气体下,HP不能形成稳定的SI水合物。添加甲烷辅助气体对水合物形成具有稳定作用,随辅助气体的增加水合物笼状结构破坏缓慢。在添加1个HP到SI大胞腔中,其它胞腔填充辅助气体情况下,能形成稳定SI水合物。研究表明HP作为促进水合物分解的化学试剂与醇类具有相似性质,仅在低浓度下可以形成稳定水合物,为HP溶液促进甲烷水合物分解实验研究提供参考。

In this work,the stability of structure I（SI） hydrate formatted by the object molecular,hydrogen peroxide（HP） is investigated using the molecular dynamics simulation.The mechanism of the SI hydrate stability is analyzed systematically with injecting different number HP into the cage of SI hydrate.The results illustrate that HP can not format SI hydrate without assistant gas.It has stabile effect to form SI hydrate with methane as assistant gas.The dissociation of SI hydrate is slow with increasing assistant gas.When one HP inject into big cage of SI hydrate with assistant gas,it can form SI hydrate.It is concluded HP has comparability with alcohol as inhibitors promoting the dissociation of hydrate,the stable hydrate structure can only formed in lower concentration,provided the important reference value for the experimental investigation into the promotion effect of HP on the hydrate dissociation.