PROFESSOR K.Y. CHAN

 

Confined Electrolytes

Electrolytes confined in nanostructures such as (1)pores of membranes, (2)porous electrodes and (3)ion channels have properties and behaviour different from those in the bulk state.

One example of the peculiar features is non-neutrality, as investigated by Grand Canonical Monte Carlo (GCMC) simulations. The confinement effect reduces the number of ions in a micropore and the counter ions concentration is not sufficient to balance the wall charges. The change in transport properties is also investigated by molecular dynamics simulations.

References

[1] Q. Zhang and K.-Y. Chan, Molecular Dynamics Simulation of Water Confined in a Nanopore of Amorphous Silica, Mol. Sim. 35 (15) (2009) 1215,V1223.

[2] Q. Zhang and K.Y. Chan,Alternate Current Nonequilibrium Molecular Dynamics Simulations of Yttria-Stabilized Zirconia, J. Phys. Chem. C 11 (2007) 15832-15838

[3] Y.W. Tang, K.-Y. Chan, and I. Szalai, Structural and Transport Properties of a SPC/E Electrolyte in a Nanopore, J. Phys. Chem. B, 108 (2004) 18204-18213.

[4] S.K. Lai, C.Y. Kau, Y.W. Tang, and K.Y. Chan, Anomalous Diffusivity and Electric Conductivity for Low Concentration Electrolytes in Nanopores, Phys. Rev. E, 69 (2004) 51203.

[5] Y.W. Tang, Q. Zhang, and K.Y. Chan, Non-equilibrium Molecular Dynamics Simulation of Oxygen Ion Mobility in Yttria Stabilized Zirconia, Chem. Phys. Letters, 385 (2004) 202-207.

[6] Y.W. Tang and K.-Y. Chan,The Dot and Line Method: A Long Range Correction to Coulomb Interaction in a Cylindrical Pore., Mol. Sim., 30 (1) (2004) 63-70.

[7] Y.W. Tang, K.-Y. Chan, and I. Szalai,Ionic Transport in a Simple Nanopore, Mol. Simulation, 30 (2-3) (2004) 81-87.

[8] Y.W. Tang, K.-Y. Chan, and I. Szalai, One-dimensional Capacitance Behavior of Electrolytes in a Nanopore¡¨, Nano Letters, 3(2) (2003) 217-221.

[9] M. Lee, K.-Y. Chan*, and Y.W. Tang, "Forces between Charged Surfaces in a Solvent Primitive Model Electrolyte", Molecular Physics, 100 (2002) 2201-11.

[10] Y.W. Tang, T. Szalai, and K.-Y. Chan, "Non-Equilibrium Molecular Dynamics Simulation Study of the Frequency Dependent Conductivity of a Primitive Model Electrolyte in a Nanopore", Molec. Phys., 100 (2002) 1497-1505.

[11] Y.W. Tang, T. Szalai, and K.-Y. Chan, "Diffusivity and Conductivity of a Solvent Primitive Model Electrolyte in a Nanopore by Equilibrium and Nonequilibrium Molecular Dynamics Simulations", J. Phys. Chem. A 105 (2001) 9616-9623.

[12] W.-Y. Lo, K.-Y. Chan, M. Lee, and K.-L. Mok, "Molecular Simulation of Electrolytes in Nanopores", J. Electroanal. Chem., 450 (1998) 265.

[13] M. Lee and K.-Y. Chan, "Non-neutrality in a charged slit pore", Chemical Physics Letters, 275 (1997) 56-62.

[14] W.Y. Lo and K.-Y. Chan, " Non-neutrality in a Charged Capillary", Mol. Phys., 86 (1995) 745-758.

[15] W. Y. Lo and K.-Y. Chan, "Poisson-Boltzmann Calculations of Ions in Charged Capillaries", J. Chem. Phys., 101 (1994) 1431-34.

[16] W. Y. Lo, K.-Y. Chan, and K.L. Mok , "Molecular Dynamics Simulations of Ions in Charged Capillaries", J. Phys., 6 (23A) (1994) A145-149.

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