聚乙烯唑啉作用下甲烷水合物分解的分子动力学模拟

引用本文: 王燕鸿, 陈玉娟, 包玲, 郎雪梅, 樊栓狮. 聚乙烯唑啉作用下甲烷水合物分解的分子动力学模拟[J]. 物理化学学报, 2012, 28(07): 1683-1690. doi: 10.3866/PKU.WHXB201204113 shu

Citation: WANG Yan-Hong, CHEN Yu-Juan, BAO Ling, LANG Xue-Mei, FAN Shuan-Shi. Molecular Dynamics Simulation of CH4 Hydrate Decomposition in the Presence of Poly(2-ethyl-2-oxazoline)[J]. Acta Physico-Chimica Sinica, 2012, 28(07): 1683-1690. doi: 10.3866/PKU.WHXB201204113 shu

聚乙烯唑啉作用下甲烷水合物分解的分子动力学模拟

基金项目:
国家自然科学基金(51106054) (51106054)

广东省高层次人才项目和国家重点基础研究发展计划(973) (2009CB219504-03)资助 (973) (2009CB219504-03)

摘要:

利用分子动力学模拟系统研究了不同质量浓度下(1.25%、2.50%、6.06%)聚乙烯唑啉(PEtO)对甲烷水合物的分解作用. 模拟体系为甲烷水合物2′2′2的超胞和聚合物对接体系. 模拟发现水分子间氢键构架的水合物笼型结构在PEtO的作用下出现扭曲, 最终导致水合物笼型结构完全坍塌. 通过氧原子径向分布函数、均方位移以及扩散系数比较不同浓度PEtO的作用, 证实在一定浓度范围内, PEtO的浓度越高, 其水合物分解作用越强. 此外, PEtO 具有一定的可生物降解性. PEtO 对水合物的作用为: PEtO 吸附在水合物表面, 其中的酰胺基(N―C＝O)与成笼的水分子形成氢键, 破坏邻近的笼形结构, 令水合物分解; PEtO不断分解表面的水合物, 直到水合物笼完全分解.

关键词:

English

Molecular Dynamics Simulation of CH4 Hydrate Decomposition in the Presence of Poly(2-ethyl-2-oxazoline)

1.
Key Laboratory of Enhanced Heat Transfer and Energy Conservation of the Ministry of Education, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, P. R. China
Received Date: 07 December 2011
Available Online: 07 June 2012
Fund Project:
国家自然科学基金(51106054)

广东省高层次人才项目和国家重点基础研究发展计划(973) (2009CB219504-03)资助

Abstract:

Molecular dynamics simulations were carried out to study the decomposition of CH₄ hydrate in the presence of poly(2-ethyl-2-oxazoline) (PEtO) at different concentrations, including 1.25% , 2.50%, and 6.06% (w, mass fraction). The simulation system was composed of a CH₄ hydrate crystal and PEtO, which contained a 2×2×2 supercell of CH₄ hydrate crystal and PEtO polymer. System configurations showed that hydrogen bonding networks between water molecules making up the main framework of the hydrate cages were distorted in the presence of the PEtO polymer. Final configurations in all of the systems were completely collapsed. Radial distribution functions of the oxygen atoms, mean square displacements, and diffusion coefficients of water molecules were applied to compare the effect of different PEtO concentrations on the CH₄ hydrate. Within a certain concentration range, higher concentrations led to a better inhibition effect. It was confirmed that PEtO is a type of prospective low dosage inhibitor with biodegradability. The decomposition mechanism involves the absorption of the PEtO polymer onto the surface of the hydrate crystal, with its active functional group (N ―C＝O) forming hydrogen bonds with water molecules in the hydrate and decomposing the hydrate surface. PEtO continued to decompose the surface layer of hydrate, resulting ultimately in the collapse of the hydrate cages.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

聚乙烯唑啉作用下甲烷水合物分解的分子动力学模拟

English

Molecular Dynamics Simulation of CH4 Hydrate Decomposition in the Presence of Poly(2-ethyl-2-oxazoline)

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

聚乙烯唑啉作用下甲烷水合物分解的分子动力学模拟

English

Molecular Dynamics Simulation of CH4 Hydrate Decomposition in the Presence of Poly(2-ethyl-2-oxazoline)

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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