Effect of dimethyl carbonate on the behavior of water confined in carbon nanotube

Qingwei Gao; Yumeng Zhang; Aatto Laaksonen; Yudan Zhu; Xiaoyan Ji; Shuangliang Zhao; Yaojia Chen; Xiaohua Lu

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Effect of dimethyl carbonate on the behavior of water confined in carbon nanotube

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The dehydration of water by dimethyl carbonate(DMC)is of great significance for its application in electrochemistry and oil industry.With the rapid development of nanomaterial,one-dimensional(e.g.carbon nanotube(CNT))and two-dimensional(e.g.lamellar graphene)materials have been widely used for molecular sieving.In this work,the molecular behavior of dimethyl carbonate/water mixture confined in CNT with varying diameters was studied based on molecular dynamics simulation.Due to different van der Waals interactions for the components in the mixtures with the solid surface,DMC molecules are preferentially adsorbed on the inner surface of the pore wall and formed an adsorption layer.Comparing with the pure water molecules confined in CNT,the adsorption DMC layer shows notable effect on the local compositions and microstructures of water molecules under nanoconfinement,which may result in different water mobility.Our analysis shows that the surface-induced DMC molecules can destroy the hydrogen bonding network of water molecules and result in an uniform and dispersed distribution of water molecules in the tube.These clear molecular understandings can be useful in material design for membrane separation.

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《中国化学工程学报：英文版》 |2021年第3期|177-185|共9页
作者
Qingwei Gao; Yumeng Zhang; Aatto Laaksonen; Yudan Zhu; Xiaoyan Ji; Shuangliang Zhao; Yaojia Chen; Xiaohua Lu;
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作者单位

College of Chemical Engineering;

State Key Laboratory of Materials-oriented Chemical Engineering;

Nanjing Tech University;

Nanjing 211816;

China;

Energy Engineering;

Division of Energy Science;

LuleåUniversity of Technology;

97187 Luleå;

Sweden;

State Key Laboratory of Chemical Engineering;

East China University of Science and Technology;

Shanghai 200237;

China;

Department of Materials and Environmental Chemistry;

Arrhenius Laboratory;

Stockholm University;

SE-10691 Stockholm;

Sweden;

Centre of Advanced Research in Bionanoconjugates and Biopolymers;

Petru Poni Institute of Macromolecular Chemistry;

Aleea Grigore Ghica-Voda;

41A;

700487 Iasi;

Romania;

Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology and School of Chemistry and Chemical Engineering;

Guangxi University;

Nanning 530004;

China;

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原文格式 PDF
正文语种 chi
中图分类工程材料学;
关键词
Dimethyl carbonate; Carbon nanotube; Solid/fluid interface; Adsorbed layer; Molecular simulation;

Effect of dimethyl carbonate on the behavior of water confined in carbon nanotube

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