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Effects of structural properties of alcohol molecules on decomposition of natural gas hydrates: A molecular dynamics study

机译：醇分子结构性质对天然气水合物分解的影响：分子动力学研究

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摘要

Natural gas hydrates, which are mainly distributed at the sea floor and in permafrost regions, are expected as a future but untapped energy resource. Design of effective chemicals for promotion of the gas hydrate decomposition is one solution of achieving sustained and steady exploitation of natural gas hydrate. Among possible additives, alcohols are commonly used. However, the effectiveness is limited and few studies have been conducted to understand the effects of molecular structure of alcohols on the hydrate decomposition. Here, with the aid of molecular dynamic simulations, we systematically investigate the effects of chain length, hydroxyl position and hydroxyl number of alcohols on the decomposition of methane hydrates. Combining variations of potential energy, radial distribution functions, and mean square displacement, the influences of alcohol structural properties on the hydrate decomposition are evaluated. Simulation results show that 1-pentanol, 2-pentanol and 3-pentanol are added, methane hydrates decompose completely at 1420 ps, 1300 ps and 1500 ps respectively. Alcohol with short branched chains is conducive to promoting the decomposition of methane hydrate. However, adding methanol, ethanol, 1-propanol, 1,2-propanediol and glycerol, methane hydrates decompose completely at 1530 ps, 1650 ps,1700 ps, 1500 ps and 900 ps respectively and methane hydrate can't completely decompose at 2000 ps adding 1-butanol. The result indicates that shortening the chain length of alcohols and increasing the hydroxyl number of alcohols are beneficial to improving the promotion effect on methane hydrate decomposition. Our results thus provide useful guidelines for future design of alcohol-based molecules for promoting gas hydrate decomposition.
机译：主要分布在海底和多余地区的天然气水合物，预计将作为未来但未开发的能源资源。促进天然气水合物分解的有效化学品的设计是实现天然气水合物的持续和稳定利用的一种解决方案。在可能的添加剂中，通常使用醇。然而，有效性有限，已经进行了很少的研究，以了解醇的分子结构对水合物分解的影响。这里，借助分子动态模拟，我们系统地研究了链长，羟基位置和醇类醇对甲烷水合物分解的影响。评估了势能，径向分布功能和均方位移的势能，径向分布功能和平均方形位移的变化，评估了醇结构性质对水合物分解的影响。仿真结果表明，加入1-戊醇，2-戊醇和3-戊醇，甲烷水合物分别在1420 ps，1300 ps和1500 ps下完全分解。具有短分枝链的酒精有利于促进甲烷水合物的分解。但是，在1530 ps，1650 ps，1700 ps，1500 ps和900 ps分别分解甲醇，乙醇，1-丙醇，1,2-丙二醇和甘油，甲烷水合物分别在1530 ps，1650 ps，1700 ps，1500 ps和甲烷水合物中不能完全分解2000 ps加入1-丁醇。结果表明，缩短醇的链长度和增加醇的羟基数有利于改善甲烷水合物分解的促进作用。因此，我们的结果提供了用于促进天然气水合物分解的基于酒精分子的未来设计的有用指导。

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  • 来源
    《Fuel》 |2020年第may15期|117322.1-117322.11|共11页
  • 作者

    Dai Caili; Hu Yong; Wu Yining; Zhao Mingwei; Yue Tongtao;

  • 作者单位

    China Univ Petr East China Minist Educ Key Lab Unconvent Oil & Gas Dev Qingdao 266580 Peoples R China|China Univ Petr East China Sch Petr Engn Shandong Key Lab Oilfield Chem Qingdao 266580 Peoples R China|China Univ Petr East China State Key Lab Heavy Oil Proc Qingdao 266580 Peoples R China;

    China Univ Petr East China Minist Educ Key Lab Unconvent Oil & Gas Dev Qingdao 266580 Peoples R China|China Univ Petr East China Sch Petr Engn Shandong Key Lab Oilfield Chem Qingdao 266580 Peoples R China;

    China Univ Petr East China Minist Educ Key Lab Unconvent Oil & Gas Dev Qingdao 266580 Peoples R China|China Univ Petr East China Sch Petr Engn Shandong Key Lab Oilfield Chem Qingdao 266580 Peoples R China;

    China Univ Petr East China Minist Educ Key Lab Unconvent Oil & Gas Dev Qingdao 266580 Peoples R China|China Univ Petr East China Sch Petr Engn Shandong Key Lab Oilfield Chem Qingdao 266580 Peoples R China;

    China Univ Petr East China State Key Lab Heavy Oil Proc Qingdao 266580 Peoples R China|China Univ Petr East China Coll Chem Engn Ctr Bioengn & Biotechnol Qingdao 266580 Peoples R China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Methane hydrate; Decomposition; Thermodynamic promoter; Alcohol; Molecular dynamic simulation;

    机译：甲烷水合物;分解;热力启动子;酒精;分子动态模拟;

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