The dot and line method: A long range correction to coulomb interaction in a cylindrical pore

Molecular Simulation

Volumn 30, Issue 1, 2004, Pages 63-70

  Tang, Yuk Wai ^a   Chan, Kwong Yu ^a  

^a UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

Charge line method; Coulomb interaction; Dot and line method; Molecular dynamics simulation; Nanopore

Indexed keywords

COMPUTER SIMULATION; ELECTROCHEMISTRY; ELECTROLYTES; POROUS MATERIALS; REACTION KINETICS;

COULOMB INTERACTION; CYLINDRICAL PORES; NANOPORES;

MOLECULAR DYNAMICS;

EID: 10044271014     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/0892-7020310001598069     Document Type: Article

References (20)

1. Lo, W.Y. and Chan, K.Y. (1995) "Nonneutrality in a charged capillary", Mol. Phys. 86, 745-758.
2. Lynden-Bell, R.M. and Rasaiah, J.C. (1996) "Mobility and solvation of ions in channels", J. Chem. Phys. 105, 9266-9280.
3. Boda, D., Busath, D.D., Henderson, D. and Sokolowski, S. (2000) "Monte Carlo simulations of the mechanism for channel selectivity: the competition between volume exclusion and charge neutrality", J. Phys. Chem. B 104, 8903-8910.
4. Tang, Y.W., Szalai, I. and Chan, K.Y. (2001) "Diffusivity and conductivity of a primitive model electrolyte in a nanopore", Mol. Phys. 99, 309-314.
5. Nicholson, D. and Quirke, N. (2003) "Ion pairing in confined electrolytes", Mol. Simul. 29, 287-290.
6. Chan, K.Y., Tang, Y.W. and Szalai, I. (2003) "Ion transport in simple nanopores", Mol. Simul., (in press).
7. Boda, D., Henderson, D. and Busath, D.D. (2002) "Monte Carlo study of the selectivity of calcium channels: improved geometrical model", Mol. Phys. 100, 2361-2368.
8. Berezhkovskii, A. and Hummer, G. (2002) "Single-file transport of water molecules through a carbon nanotube", Phys. Rev. Lett. 89, art no.: 064503.
9. De Leeuw, S.W., Perram, J.W. and Smith, E.R. (1980) "Simulation of electrostatic systems in periodic boundary conditions", Proc. R. Soc. Land. A 373, 27-56.
10. Parry, D.C. (1975) "Electrostatic potential in surface region of an ionic-crystal", Surf. Sci. 49, 433-440.
11. Parry, D.C. (1976) "Correction", Surf. Sci. 54, 195.
12. Porto, M. (2000) "Ewald summation of electrostatic interactions of systems with finite extent in two of three dimensions", J. Phys. A 33, 6211-6218.
13. Yeh, I.C. and Berkowitz, M.L. (1999) "Ewald summation for systems with slab geometry", J. Chem. Phys. 111, 3155-3162.
14. Barker, J.A. and Watts, R.O. (1969) "Monte Carlo studies of the dielectric properties of water-like models", Mol. Phys. 26, 789-792.
15. Eastwood, J.W., Hockney, R.W. and Lawrence, D.N. (1980) "P3M3DP - the 3-dimensional periodic particle-particle-particle-mesh program", Comput. Phys. Commun. 19, 215-261.
16. Torrie, G.M. and Valleau, J.P. (1980) "Electrical double-layers - 1. Monte Carlo study of a uniformly charged surface", J. Chem. Phys. 73, 5807-5816.
17. Boda, D., Chan, K.Y. and Henderson, D. (1998) "Monte Carlo simulation of an ion-dipole mixture as a model of an electrical double layer", J. Chem. Phys. 109, 7362-7371.
18. Murthy, C.S., Bacquet, R.J. and Rossky, P.J. (1985) "Ionic distributions near poly-electrolytes - a comparison of theoretical approaches", J. Phys Chem. 89, 701-710.
19. Svishchev, I.M. and Kusalik, P.G. (1994) "Nonequilibrium molecular dynamics of a dense ionic fluid", Phys. Chem. Liquid 26, 237-246.
20. Allen, M.P. and Tildesley, D.J. (1987) Computer Simulation of Liquids (Oxford Press, New York).