화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.440, 87-94, 2017
Molecular dynamics simulation of trimer self-assembly under shear
The self-assembly of patchy trimer particles consisting of one attractive site and two repulsive sites 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 more stable 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. Published by Elsevier B.V.