Molecular simulations of nanoparticles in an explicit solvent

GS Grest and PJ in't Veld and JB Lechman, COMPLEX SYSTEMS-BOOK 1, 982, 304-311 (2008).

Results of large scale equilibrium and non-equilibrium molecular dynamics (NEMD) simulations are presented for nanoparticles in an explicit solvent. The nanoparticles are: modeled as a uniform distribution of Lennard-Jones particles, while the solvent is represented by standard Lennard-Jones particles. Unlike hard sphere models, the nanoparticles and solvent do not phase separate for disparate sizes of nanoparticles and solvent, which allows us to study the static and dynamic properties of nanoparticle suspensions with an explicit solvent. Here we present results for nanoparticles of size 5 to 20 times that of the solvent for a range of concentrations from 7 to 40% volume fraction. The nanoparticles are found to segregate to the liquid/vapor interface or repel the interface depending on the relative strength of the nanoparticle/nanoparticle and nanoparticle/solvent interactions. Results from NEMD simulations suggest that the shear rheology of the suspension depends only on the nanoparticle concentration not the size of the nanoparticle, even for nanoparticles as small as 5 times that of the solvent.

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