Department of Chemical Engineering, Indian Institute of Science, Bangalore 560012, India.
J Phys Chem B. 2020 Oct 15;124(41):9195-9203. doi: 10.1021/acs.jpcb.0c05238. Epub 2020 Sep 30.
Quaternary ammonium salts such as tetra--butyl ammonium bromide (TBAB) are known to form semiclathrate hydrates. Since they form at much milder conditions compared to gas hydrates, they have evoked much interest in development of new technologies for gas storage and gas separations. In this work, we present a method to compute the phase equilibrium of TBAB semiclathrate. The TBAB molecule is modeled using OPLS-AA and GAFF force fields and the results from simulations are compared with experimental data to determine the ability of the force fields to accurately predict the semiclathrate phase equilibria. It was observed that the OPLS-AA force field outperforms the GAFF force field in predicting the experimental phase equilibrium data.
季铵盐，如四丁基溴化铵（TBAB），已知可形成半笼形水合物。由于与气体水合物相比，它们在更温和的条件下形成，因此在开发用于气体储存和气体分离的新技术方面引起了广泛关注。在这项工作中，我们提出了一种计算 TBAB 半笼形水合物相平衡的方法。TBAB 分子采用 OPLS-AA 和 GAFF 力场建模，将模拟结果与实验数据进行比较，以确定力场准确预测半笼形水合物相平衡的能力。结果表明，OPLS-AA 力场在预测实验相平衡数据方面优于 GAFF 力场。
