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Self-consistent molecular dynamics formulation for electric-field-mediated electrolyte transport through nanochannels
 

Summary: Self-consistent molecular dynamics formulation for electric-field-mediated electrolyte transport
through nanochannels
A. V. Raghunathan and N. R. Aluru*
Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology,
University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
Received 2 March 2007; published 17 July 2007
A self-consistent molecular dynamics SCMD formulation is presented for electric-field-mediated transport
of water and ions through a nanochannel connected to reservoirs or baths. The SCMD formulation is compared
with a uniform field MD approach, where the applied electric field is assumed to be uniform, for 2 nm and
3.5 nm wide nanochannels immersed in a 0.5M KCl solution. Reservoir ionic concentrations are maintained
using the dual-control-volume grand canonical molecular dynamics technique. Simulation results with varying
channel height indicate that the SCMD approach calculates the electrostatic potential in the simulation domain
more accurately compared to the uniform field approach, with the deviation in results increasing with the
channel height. The translocation times and ionic fluxes predicted by uniform field MD can be substantially
different from those predicted by the SCMD approach. Our results also indicate that during a 2 ns simulation
time K+
ions can permeate through a 1 nm channel when the applied electric field is computed self-
consistently, while the permeation is not observed when the electric field is assumed to be uniform.
DOI: 10.1103/PhysRevE.76.011202 PACS number s : 66.10. x, 82.39.Wj, 68.08. p, 47.11.Mn
I. INTRODUCTION

  

Source: Aluru, Narayana R. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign

 

Collections: Engineering; Materials Science