Highly efficient desalination performance of carbon honeycomb based reverse osmosis membranes unveiled by molecular dynamics simulations

Qin Qin; Xingyan Liu; Hanxiao Wang; Tingwei Sun; Fuqiang Chu; Lu Xie; Pascal Brault; Qing Peng

doi:10.1088/1361-6528/ac03d8

Highly efficient desalination performance of carbon honeycomb based reverse osmosis membranes unveiled by molecular dynamics simulations

Nanotechnology. 2021 Jun 23;32(37). doi: 10.1088/1361-6528/ac03d8.

Authors

Qin Qin¹, Xingyan Liu¹, Hanxiao Wang², Tingwei Sun¹, Fuqiang Chu³, Lu Xie¹, Pascal Brault⁴, Qing Peng^{5

6}

Affiliations

¹ School of Mechanical Engineering, University of Science and Technology Beijing, Beijing 100083, People's Republic of China.
² China Nuclear Power Technology Research Institute Co., Ltd, Reactor Engineering and Safety Research Center, Shenzhen 518031, People's Republic of China.
³ School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, People's Republic of China.
⁴ GREMI UMR7344 CNRS, Université d'Orléans, BP6744, F-45067 Orleans Cedex 2, France.
⁵ Physics Department, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia.
⁶ K.A.CARE Energy Research & Innovation Center at Dhahran, Dhahran, 31261, Saudi Arabia.

PMID: 34020428
DOI: 10.1088/1361-6528/ac03d8

Abstract

Seawater desalination is vital to our modern civilization. Here, we report that the carbon honeycomb (CHC) has an outstanding water permeability and salt rejection in the seawater desalination, as revealed by molecular dynamics simulations. More than 92% of ions are rejected by CHC at applied pressures ranging from 50 to 250 MPa. CHC has a perfect salt rejection at pressures below 150 Mpa. On increasing the applied pressure up to 150 MPa, the salt rejection reduces only to 92%. Pressure, temperature and temperature gradient are noted to play a significant role in modulating the water flux. The water flux increases with pressure and temperature. With the introduction of a temperature gradient of 3.5 K nm^-1, the seawater permeability increases by 33% as compared to room temperature. The water permeability of the CHC is greater than other carbon materials and osmosis membranes including graphene (8.7 times) and graphyne (2.1 times). It indicates the significant potential of the CHC for commercial application in water purification.

Keywords: carbon honeycomb; desalination; molecular dynamics simulation; temperature gradient.