Journal
CHINESE PHYSICS B
Volume 24, Issue 10, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1674-1056/24/10/108201
Keywords
monolayer porous graphene; charge-modified nanopore; ion selectivity; ionic current; water transport
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Funding
- National Basic Research Program of China [2011CB707601, 2011CB707605]
- National Natural Science Foundation of China [50925519]
- Funding of Jiangsu Provincial Innovation Program for Graduate Education, China [CXZZ13_0087]
- Scientific Research Foundation of Graduate School of Southeast University [YBJJ 1322]
- Fundamental Research Funds for the Central Universities
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Porous graphene has a high mechanical strength and an atomic-layer thickness that makes it a promising material for material separation and biomolecule sensing. Electrostatic interactions between charges in aqueous solutions are a type of strong long-range interaction that may greatly influence fluid transport through nanopores. In this study, molecular dynamic simulations were conducted to investigate ion and water transport through 1.05-nm diameter monolayer graphene nanopores, with their edges charge-modified. Our results indicated that these nanopores are selective to counterions when they are charged. As the charge amount increases, the total ionic currents show an increase-decrease profile while the co-ion currents monotonically decrease. The co-ion rejection can reach 76.5% and 90.2% when the nanopores are negatively and positively charged, respectively. The Cl ion current increases and reaches a plateau, and the Na+ current decreases as the charge amount increases in systems in which Na+ ions act as counterions. In addition, charge modification can enhance water transport through nanopores. This is mainly due to the ion selectivity of the nanopores. Notably, positive charges on the pore edges facilitate water transport much more strongly than negative charges.
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