Molecular dynamics underlying the regulation of a gas hydrate by amylose

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-10-06 DOI:10.1016/j.molliq.2025.128687

Jaeyoung Kim , Seyong Choi , Kiduk Kim , Sungwook Chung , Joonkyung Jang

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Abstract

When mixed with a gas under a high pressure, a liquid water forms crystalline cavities that can host gas molecules. The resulting gas hydrate can be an important energy resource but also causes a blockage of a pipeline in the ocean. Given regulation of a gas hydrate is often desired, starch has been considered as a biodegradable inhibitor of a gas hydrate. Currently, the molecular mechanism behind the regulation is not fully understood. By using all-atom molecular dynamics simulation, we examine whether and how an amylose (main component of starch) additive regulates a methane hydrate at the molecule level. For comparison, a 2,3,6-O-methyl-amylose (OMet-amylose) additive, which is bulkier but has fewer hydroxyl groups, was also investigated. The amylose additive regulates a methane hydrate through two mechanisms: steric hindrance and hydrogen bonding interaction with a seed of hydrate. The hydroxyl groups of the amylose make ring structures which hamper the formation of a hydrate cage. The OMet-amylose however does not form such a ring structure, giving a weaker inhibition than the amylose. The present molecular insights offer guidelines for designing biodegradable additives based on natural starch.

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直链淀粉调控天然气水合物的分子动力学

当液态水在高压下与气体混合时，会形成可以容纳气体分子的结晶腔。由此产生的天然气水合物可以是一种重要的能源，但也会造成海洋管道的堵塞。由于经常需要调节天然气水合物，淀粉被认为是一种可生物降解的天然气水合物抑制剂。目前，调控背后的分子机制尚不完全清楚。通过全原子分子动力学模拟，我们研究了直链淀粉（淀粉的主要成分）添加剂是否以及如何在分子水平上调节甲烷水合物。为了比较，2,3,6- o -甲基直链淀粉（OMet-amylose）添加剂，体积更大，但羟基更少，也进行了研究。直链淀粉添加剂通过两种机制调节甲烷水合物：空间位阻和与水合物种子的氢键相互作用。直链淀粉的羟基形成的环状结构阻碍了水合笼的形成。然而，omet -直链淀粉不会形成这样的环状结构，因此抑制作用比直链淀粉弱。目前的分子见解为设计基于天然淀粉的可生物降解添加剂提供了指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.