Molecular dynamics simulation of the forces between colloidal nanoparticles in Lennard–Jones and <Emphasis Type="Italic">n</Emphasis>-decane solvent |
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Authors: | Kristen A Fichthorn Yong Qin |
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Affiliation: | (1) Department of Chemical Engineering, The Pennsylvania State University, University Park, PA 16802, USA |
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Abstract: | Molecular-dynamics is utilized to simulate solvation forces between two nanoparticles immersed in two different solvents:
Lennard–Jones spheres and and n-decane. Three different sizes and shapes of solvophilic nanoparticles are investigated. Nanoparticles in the Lennard–Jones
liquid exhibit solvation forces that oscillate between attraction and repulsion as the nanoparticle separation increases.
The magnitude of these solvation forces increases with particle size and depends on particle shape, consistent with the Derjaguin
approximation. When n-decane is the solvent, the solvation forces are negligible for small nanoparticles, with sizes comparable to the end-to-end
distance of all-trans decane. The solvation forces oscillate between attraction and repulsion for sufficiently large nanoparticles in decane—however
the Derjaguin approximation does not appear to be effective at describing the dependence of nanoparticles forces on nanoparticle
size and shape when decane is the solvent. For both the Lennard–Jones and n-decane solvents, it is apparent that the force profiles are influenced by the surface roughness of the nanoparticles. These
factors should be taken into account in efforts to engineer colloidal suspensions. |
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Keywords: | Molecular dynamics Solvation forces Colloid Nanoparticle Suspension |
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