Molecular Dynamics Study of Confined Fluid in Graphene Nanopores

Kun Li; Jing Jie Sha; Lei Liu; Gen Sheng Wu; Wei Si; Yun Fei Chen

doi:10.4028/www.scientific.net/AMR.1061-1062.205

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 1061-1062Molecular Dynamics Study of Confined Fluid in...

Molecular Dynamics Study of Confined Fluid in Graphene Nanopores

Abstract:

With the miniaturization of the NEMS/MEMS, the size effect becomes significant in the nanochannels/nanopores through which fluid flows as well as the interface effect. By all-atom molecular dynamics (MD) simulations, the ion transportation is investigated in nanopores as well as the physical properties at solid-liquid interface. To describe the anion and cation distributions of NaCl solution in vicinity of graphene nanopores, a new MD model was developed, taking thermal vibration of wall atoms, the structure of solvent molecules and ion sizes into consideration. The main peak locations of ion distributions stayed unchanged by changing the nanopore size, the solution concentration and the electric field strength. The ionic currents increased linearly with the diameter and the electric field strength, while it increased non-linearly with the solution concentration.

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Periodical:

Advanced Materials Research (Volumes 1061-1062)

Pages:

205-208

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1061-1062.205

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Online since:

December 2014

Authors:

Kun Li, Jing Jie Sha, Lei Liu, Gen Sheng Wu, Wei Si, Yun Fei Chen*

Keywords:

Graphene, Ionic Current, MD Simulation, Nanofluid, Nanopore

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* - Corresponding Author

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