Castro-Villarreal Pavel, Villada-Balbuena Alejandro, Méndez-Alcaraz José Miguel, Castañeda-Priego Ramón, Estrada-Jiménez Sendic
Centro de Estudios en Física y Matemáticas Básicas y Aplicadas, Universidad Autónoma de Chiapas, Carretera Emiliano Zapata, Km. 8, Rancho San Francisco, C. P. 29050, Tuxtla Gutiérrez, Chiapas, México.
Departamento de Física, Cinvestav, Av. IPN 2508, Col. San Pedro Zacatenco, 07360 México, D. F., México.
J Chem Phys. 2014 Jun 7;140(21):214115. doi: 10.1063/1.4881060.
The many-particle Langevin equation, written in local coordinates, is used to derive a Brownian dynamics simulation algorithm to study the dynamics of colloids moving on curved manifolds. The predictions of the resulting algorithm for the particular case of free particles diffusing along a circle and on a sphere are tested against analytical results, as well as with simulation data obtained by means of the standard Brownian dynamics algorithm developed by Ermak and McCammon [J. Chem. Phys. 69, 1352 (1978)] using explicitly a confining external field. The latter method allows constraining the particles to move in regions very tightly, emulating the diffusion on the manifold. Additionally, the proposed algorithm is applied to strong correlated systems, namely, paramagnetic colloids along a circle and soft colloids on a sphere, to illustrate its applicability to systems made up of interacting particles.
用局部坐标写出的多粒子朗之万方程，被用于推导一种布朗动力学模拟算法，以研究在弯曲流形上运动的胶体的动力学。针对自由粒子沿圆和球体扩散的特定情况，将所得算法的预测结果与解析结果以及通过埃尔马克和麦卡蒙[《化学物理杂志》69, 1352 (1978)]开发的标准布朗动力学算法获得的模拟数据进行了对比，该标准算法明确使用了限制外场。后一种方法能将粒子非常紧密地限制在区域内运动，模拟在流形上的扩散。此外，将所提出的算法应用于强关联系统，即沿圆排列的顺磁胶体和球体上的软胶体，以说明其对由相互作用粒子组成的系统的适用性。
