Mountain Raymond D, Hatch Harold W, Shen Vincent K
Chemical Informatics Research Group, Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8380, USA.
Fluid Phase Equilib. 2017 May 25;440:87-94. doi: 10.1016/j.fluid.2017.02.017. Epub 2017 Mar 6.
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.
通过非平衡分子动力学模拟，研究了由一个吸引位点和两个排斥位点组成的斑状三聚体颗粒在存在速度梯度（如对系统施加剪切应力所产生的）情况下的自组装过程。随着剪切力增加，球状胶束聚集体尺寸增大并变得更加细长。在存在剪切力的情况下，球状聚集体在较高温度下也比在平衡状态下更稳定。这些结果有助于增进我们对剪切力对各种应用中自组装影响的理解。
