不同氨基酸、气体种类和 sH 水合物形成物存在下结构 H 笼形水合物的稳定性和解离的分子动力学模拟,Energy & Fuels

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不同氨基酸、气体种类和 sH 水合物形成物存在下结构 H 笼形水合物的稳定性和解离的分子动力学模拟
Energy & Fuels ( IF 5.2 ) Pub Date : 2023-07-11 , DOI: 10.1021/acs.energyfuels.3c01312
Saeid Sinehbaghizadeh ₁ , Agus Saptoro _{1,

2} , Sepideh Amjad-Iranagh ₃ , Amir H. Mohammadi _{4,

5}

Affiliation

基于水合物的CO ₂捕获和储存或利用（CCSU）技术已被认为是阻止大气中CO _{2浓度不断增加的新颖且有效的选择。}在这方面，笼形水合物的结构-H（sH）在操作条件和存储容量方面将是一个合适的替代方案。此外，有机氨基酸的利用能够改善基于CO ₂水合物的方法的特性。_{然而，这些组分对CO 2} sH水合物的微观影响大多尚未探索，并且伴生气体种类以及sH大客体在分子水平上的影响仍需要研究。这项工作研究了 CO 的稳定性和解离_{通过经典分子动力学 (MD) 模拟， 2 sH 在 CH}₄、N ₂、H ₂、氨基酸和各种大分子客体物质的存在下发生水合。结果表明，氨基酸的羟基通过附着在 sH 水合物周围的水分子上，削弱了 sH 包合物中水分子的氢键。此外，这种物理方法的效果与操作条件有关。与CH ₄和N _2不同，H₂分子的存在显着诱导了笼形网络中分子的迁移性，当H _{2占据双笼时，这种迁移性甚至增强}考虑了分子。这可能是由于与CH ₄或N ₂相比，该分子的分子量明显较低。此外，与完全占据相比，小笼子的部分占据有助于sH笼形水合物中水分子的分布。在研究的 sH 水合物形成剂中，金刚烷和 1,1-二甲基环己烷被认为是最稳定的 sH 水合物，这表明具有较大碳数的环烃可能有助于大型笼保持完整。

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Molecular Dynamics Simulations of the Stability and Dissociation of Structure-H Clathrate Hydrates in the Presence of Different Amino Acids, Gas Species, and sH Hydrate Formers

Hydrate-based technologies for CO₂ capture and storage or utilization (CCSU) have been perceived as a novel and effective option to arrest increasing concentrations of CO₂ in the atmosphere. In this regard, structure-H (sH) of the clathrate hydrates in terms of the operating conditions and storage capacity would be a proper alternative. In addition, the utilization of organic amino acids is able to improve the features of CO₂ hydrate-based approaches. However, the microscopic influences of such components on CO₂ sH hydrates are mostly unexplored, and the effects of associated gas species as well as sH large guests at the molecular level still need to be studied. This work investigates the stability and dissociation of CO₂ sH hydrates in the existence of CH₄, N₂, H₂, amino acids, and various large molecular guest substances via classical molecular dynamics (MD) simulations. Results reveal that the hydroxyl of amino acids, by attaching to the surrounding water molecules of the sH hydrate, weakens the hydrogen bonds of the water molecules in the sH clathrate. Also, the effects of such a physical approach are relevant to the operating conditions. Unlike CH₄ and N₂, the presence of H₂ molecules significantly induces the mobility of molecules in the clathrate network, which was even intensified when double cage occupancy for H₂ molecules was considered. This may be due to the significantly lower molecular weight of this molecule in comparison with either CH₄ or N₂. Moreover, in comparison to full occupation, the partial occupancy of small cages can contribute to the distribution of water molecules in the sH clathrate hydrate. Among investigated sH hydrate formers, adamantane and 1,1-dimethyl cyclohexane were identified as the most stable sH hydrates, which suggests that the cyclic hydrocarbons with larger carbon numbers may help large cages remain integrated.

更新日期：2023-07-11

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