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Molecular Mechanisms for Cyclodextrin-Promoted Methane Hydrate Formation in Water
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-09-18 00:00:00 , DOI: 10.1021/acs.jpcc.7b03338 Haoqing Ji 1, 2 , Daoyi Chen 1, 2 , Guozhong Wu 1, 2
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-09-18 00:00:00 , DOI: 10.1021/acs.jpcc.7b03338 Haoqing Ji 1, 2 , Daoyi Chen 1, 2 , Guozhong Wu 1, 2
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Cyclodextrins were used as environmentally friendly additives to overcome the slow kinetics of hydrate formation that limited the industrial application of gas hydrate technology. Microsecond molecular dynamics simulations were performed to identify the degree and the underlying mechanisms of the cyclodextrin effects on the methane hydrate formation rate by the four-body order parameter and molecular configurations and to clarify the hydrate structure in the presence of cyclodextrin by face-saturated incomplete cage analysis. Overall results indicated that the addition of β-cyclodextrin in water facilitated the hydrate growth rate, promoted the formation of thermodynamically stable hydrate structure, and enhanced the methane storage capacity. It highlighted the role of cyclodextrin to facilitate the formation of water channel bridging hydrate and water (at low ratio of gas to water) and to increase the gas–water interfacial curvature (at high ratio of gas to water) on the accelerated kinetics of hydrate growth. The advantages of the cyclodextrin-promoted gas hydrate approach for gas storage were also highlighted by comparing it with the gas hydrate formation using other additives and the gas–cyclodextrin complexation method.
中文翻译：
水中环糊精促进甲烷水合物形成的分子机理
环糊精被用作环保添加剂，以克服水合物形成的缓慢动力学，从而限制了天然气水合物技术的工业应用。进行微秒分子动力学模拟，以通过四体顺序参数和分子构型识别环糊精对甲烷水合物形成速率的影响程度和潜在机理，并通过存在饱和的不完全分子来阐明环糊精存在下的水合物结构笼分析。总体结果表明，水中添加β-环糊精促进了水合物的生长速度，促进了热力学上稳定的水合物结构的形成，并提高了甲烷的储存能力。它强调了环糊精在促进水合物和水之间的水通道形成（在低水气比例下）和增加水合物加速动力学方面的气水界面曲率（在高水气比例下）的作用。生长。通过与使用其他添加剂的气体水合物形成方法和气体-环糊精络合方法进行比较，还强调了环糊精促进气体水合物储气的优势。
更新日期：2017-09-19
中文翻译：
水中环糊精促进甲烷水合物形成的分子机理
环糊精被用作环保添加剂，以克服水合物形成的缓慢动力学，从而限制了天然气水合物技术的工业应用。进行微秒分子动力学模拟，以通过四体顺序参数和分子构型识别环糊精对甲烷水合物形成速率的影响程度和潜在机理，并通过存在饱和的不完全分子来阐明环糊精存在下的水合物结构笼分析。总体结果表明，水中添加β-环糊精促进了水合物的生长速度，促进了热力学上稳定的水合物结构的形成，并提高了甲烷的储存能力。它强调了环糊精在促进水合物和水之间的水通道形成（在低水气比例下）和增加水合物加速动力学方面的气水界面曲率（在高水气比例下）的作用。生长。通过与使用其他添加剂的气体水合物形成方法和气体-环糊精络合方法进行比较，还强调了环糊精促进气体水合物储气的优势。
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