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Molecular Dynamics Simulation of Trimer Self-Assembly Under Shear



Raymond D. Mountain, Harold Hatch, Vincent K. Shen


The self-assembly of patchy trimer particles with one attractive bead and two repulsive beads is investigated with nonequilibrium molecular dynamics simulations in the presence of a velocity gradient, as would be produced by the application of a shear stress on the system. As shear is increased, globular-shaped micellar clusters increase in size and become more elongated. The globular clusters are also stabilized at higher temperatures in the presence of shear than at equilibrium. These results help to increase our understanding of the effect of shear on self-assembly for a variety of applications.
Fluid Phase Equilibria


self-assembly, colloids, shear, computer simulation


Mountain, R. , Hatch, H. and Shen, V. (2017), Molecular Dynamics Simulation of Trimer Self-Assembly Under Shear, Fluid Phase Equilibria, [online],, (Accessed June 19, 2024)


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Created March 5, 2017, Updated October 12, 2021