Chinese Journal of Chemical Engineering ›› 2021, Vol. 29 ›› Issue (3): 177-185.doi: 10.1016/j.cjche.2020.10.041

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

Qingwei Gao1,2,3, Yumeng Zhang1, Aatto Laaksonen1,2,4,5, Yudan Zhu1, Xiaoyan Ji2, Shuangliang Zhao3,6, Yaojia Chen1, Xiaohua Lu1   

  1. 1 College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing 211816, China;
    2 Energy Engineering, Division of Energy Science, Luleå University of Technology, 97187 Luleå, Sweden;
    3 State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
    4 Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, SE-10691 Stockholm, Sweden;
    5 Centre of Advanced Research in Bionanoconjugates and Biopolymers, Petru Poni Institute of Macromolecular Chemistry, Aleea Grigore Ghica-Voda, 41 A, 700487 Iasi, Romania;
    6 Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology and School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China
  • Received:2020-09-11 Revised:2020-10-09 Online:2021-03-28 Published:2021-05-13
  • Contact: Yudan Zhu
  • Supported by:
    This work was supported by the National Science Foundation of China (21878144, 21729601 and 21838004), the Foundation for Innovative Research Groups of the National Natural Science Foundation of China (21921006), Project of Jiangsu Natural Science Foundation of China (BK20171464), Project of Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD), the Kempe Foundation in Sweden. A.L. thanks for a grant of Ministry of Research and Innovation, CNCS-UEFISCDI, project number PN-III-P4-ID-PCCF-2016-0050, within PNCDI III and the Swedish Science Council (VR). The computational resources generously provided by the High Performance Computing Center of Nanjing Tech University and the Swedish National Infrastructure for Computing (SNIC) at HPC2N are greatly appreciated.

Abstract: 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.

Key words: Dimethyl carbonate, Carbon nanotube, Solid/fluid interface, Adsorbed layer, Molecular simulation