(167f) Field-Biased Molecular Simulation Methods for Hard Sphere Polymer Chains
AIChE Annual Meeting
2009
2009 Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances in Molecular Simulation Methods II
Monday, November 9, 2009 - 4:55pm to 5:15pm
External fields can be used to impose density profiles in inhomogeneous fluids and interfacial phenomena1.[1] In this study an electric field has been imposed on 1372 hard spheres through 20 negative point charges and 20 positive charges. Also, the effect of partial charges was investigated on a polyelectrolyte with implicit and explicit solvent.[2] Long-range interactions are considered through particle-mesh Ewald summation and its pairwise alternatives.[3] It has been found that it is not necessary to update the Coulombic interactions after each time-step. Energy is conserved even after many numbers of time-steps. Therefore, the computation time for the long-range interaction is less than the discontinuous molecular dynamic (DMD) and/or discontinuous Monte Carlo components. This means that the forced-biased discontinuous molecular simulation method is viable for future studies of confined fluids containing interface and ionic liquids as performed with a field-biased conventional molecular dynamic method by Wardle et al.[4, 5]
(1) Hansen, J.-P.; McDonald, I. R., Theory of Simple Liquids. 3 rd ed.; Academic Press: Amsterdam, 2006.
(2) Reddy, G.; Yethiraj, A. Macromolecules 2006, 39, (24), 8536-8542.
(3) Fennell, C. J.; Gezelter, J. D. Journal of Chemical Physics 2006, 124, (23).
(4) Wardle, K. E.; Carlson, E.; Henderson, D.; Rowley, R. L. Journal of Chemical Physics 2004, 120, (16), 7681-7688.
(5) Wardle, K. E.; Henderson, D. J.; Rowley, R. L. Fluid Phase Equilibria 2005, 233, (1), 96-102.