Department of Applied Physics, Universidad de Almería, 04120 Almería, Spain.
Max-Planck-Institut für Intelligente Systeme, Heisenbergstr. 3, D-70569 Stuttgart, Germany and IV. Institut für Theoretische Physik, Universität Stuttgart, Pfaffenwaldring 57, D-70569 Stuttgart, Germany.
J Chem Phys. 2018 Nov 7;149(17):174908. doi: 10.1063/1.5048343.
We analyze the dynamics of a tracer particle embedded in a bath of hard spheres confined in a channel of varying section. By means of Brownian dynamics simulations, we apply a constant force on the tracer particle and discuss the dependence of its mobility on the relative magnitude of the external force with respect to the entropic force induced by the confinement. A simple theoretical one-dimensional model is also derived, where the contribution from particle-particle and particle-wall interactions is taken from simulations with no external force. Our results show that the mobility of the tracer is strongly affected by the confinement. The tracer velocity in the force direction has a maximum close to the neck of the channel, in agreement with the theory for small forces. Upon increasing the external force, the tracer is effectively confined to the central part of the channel and the velocity modulation decreases, which cannot be reproduced by the theory. This deviation marks the regime of validity of linear response. Surprisingly, when the channel section is not constant, the effective friction coefficient is as compared to the case of a plane channel. The transversal velocity, which cannot be studied with our model, follows qualitatively the derivative of the channel section, in agreement with previous theoretical calculations for the tracer diffusivity in equilibrium.
我们分析了嵌入在受限于变化截面通道中的硬球浴中的示踪粒子的动力学。通过布朗动力学模拟,我们对示踪粒子施加恒定力,并讨论其迁移率与外力相对于由约束引起的熵力的相对大小的依赖性。还推导了一个简单的一维理论模型,其中粒子-粒子和粒子-壁相互作用的贡献来自没有外力的模拟。我们的结果表明,示踪粒子的迁移率受到限制的强烈影响。在力的方向上的示踪剂速度在通道的颈部附近具有最大值,与小力的理论一致。随着外部力的增加,示踪剂有效地限制在通道的中心部分,速度调制减小,这不能由理论再现。这种偏差标志着线性响应的有效范围。令人惊讶的是,当通道截面不是常数时,有效摩擦系数为 ,与平面通道的情况相比。由于我们的模型无法研究横向速度,因此它与以前关于平衡状态下示踪扩散率的理论计算一致,符合通道截面的导数。