Molecular Dynamics Simulations of Charge-Stabilized Colloidal Dispersions using the Sogami-Ise Potential

Int. J. Microgravity Sci. Appl. 2016p330308
Department of Chemical Science and Technology, Faculty of Bioscience and Applied Chemistry, Hosei University
Molecular dynamics simulations were carried out for charge-stabilized colloidal dispersions using the Sogami-Ise potential, based on general theoretical calculations of the electrostatic interaction in a macroionic solution. The molar weight of the particles was assumed to be 10000 g/mol, and the particle radius was 65 nm. The initial basic cell configuration was face-centered cubic (FCC) crystal, for which the number of particles N was 864. Periodic boundary conditions were assumed, and the cutoff length was the half of the cell length. The Gear integration method was used. An NTV ensemble was used, where V is the volume and the temperature T was 300 K. The liquid, FCC crystal and void structures were found. The obtained phase diagram is consistent with macroscopic observations and the results of Monte Carlo simulations of charge-stabilized colloidal dispersions.
Molecular dynamics, Charge-stabilized Colloidal Dispersion, Sogami-Ise potential, Phase diagram

Received 18 September 2015, accepted 30 May 2016, published 31 July 2016.

© The Japan Society of Microgravity Applicaiton

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