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Modeling Self-Assembly of Nanoparticle Structures: Simulation of Nanoparticle Chemical Potentials in Polymer-Nanoparticle Mixtures

Published online by Cambridge University Press:  11 February 2011

Krishna T. Marla  and
James C. Meredith
Krishna T. Marla
Affiliation:
School of Chemical Engineering, Georgia Institute of Technology, Atlanta, GA 30332–0100, U.S.A.
James C. Meredith
Affiliation:
School of Chemical Engineering, Georgia Institute of Technology, Atlanta, GA 30332–0100, U.S.A.
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Abstract

The expanded ensemble Monte Carlo (EEMC) simulation method has been applied to calculation of the chemical potential of nanocolloidal particles in the presence of polymeric surface modifiers. Two general classes of surface modifiers have been studied – nonadsorbing and freely-adsorbing. For both systems, the infinite dilution colloid chemical potential was calculated as a function of the colloid diameter and the modifier chain length. The colloid chemical potential was found to decrease with increasing modifier chain length for both types of modifiers, albeit for different reasons. Empirical power-law scaling relationships were found to represent the simulation results well. A physical interpretation was proposed for the power law exponents obtained in the case of adsorbing modifiers.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 740: Symposium I – Nanomaterials for Structural Applications , 2002 , I7.3
Copyright
Copyright © Materials Research Society 2003

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