(167f) Field-Biased Molecular Simulation Methods for Hard Sphere Polymer Chains | AIChE

(167f) Field-Biased Molecular Simulation Methods for Hard Sphere Polymer Chains

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.