Department of Physics, University of Ottawa, Ottawa, Ontario, Canada.
Phys Rev Lett. 2012 Aug 31;109(9):098302. doi: 10.1103/PhysRevLett.109.098302. Epub 2012 Aug 28.
We introduce a mesoscale simulation method based on multiparticle collision dynamics (MPCD) for the electrohydrodynamics of polyelectrolytes with finite Debye lengths. By applying the Debye-Hückel approximation to assign an effective charge to MPCD particles near charged monomers, our simulations are able to reproduce the rapid rise in the electrophoretic mobility with respect to the degree of polymerization for the shortest polymer lengths followed by a small decrease for longer polymers due to charge condensation. Moreover, these simulations demonstrate the importance of a finite Debye length in accurately determining the mobility of uniformly charged polyelectrolytes and net neutral polyampholytes.
我们引入了一种基于多粒子碰撞动力学(MPCD)的介观模拟方法,用于研究具有有限德拜长度的聚电解质的电动现象。通过在靠近带电单体的 MPCD 粒子上应用德拜-休克尔近似来赋予有效电荷,我们的模拟能够再现最短聚合物长度下电泳迁移率随聚合度的快速上升,然后对于较长的聚合物由于电荷凝聚而略有下降。此外,这些模拟表明了有限德拜长度在准确确定均匀带电聚电解质和净中性聚两性电解质的迁移率方面的重要性。