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

DOI:10.15011/jasma.33.330308
Int. J. Microgravity Sci. Appl. 2016p330308
Author
Yosuke KATAOKA
Organization
Department of Chemical Science and Technology, Faculty of Bioscience and Applied Chemistry, Hosei University
Abstract
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.
Keyword(s)
Molecular dynamics, Charge-stabilized Colloidal Dispersion, Sogami-Ise potential, Phase diagram
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Received 18 September 2015, accepted 30 May 2016, published 31 July 2016.

© The Japan Society of Microgravity Applicaiton

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