Department of Physics, University of Fribourg, CH-1700 Fribourg, Switzerland.
Phys Rev E. 2017 Sep;96(3-1):032604. doi: 10.1103/PhysRevE.96.032604. Epub 2017 Sep 13.
We generalize the Green-Kubo approach, previously applied to bulk systems of spherically symmetric active particles [J. Chem. Phys. 145, 161101 (2016)JCPSA60021-960610.1063/1.4966153], to include spatially inhomogeneous activity. The method is applied to predict the spatial dependence of the average orientation per particle and the density. The average orientation is given by an integral over the self part of the Van Hove function and a simple Gaussian approximation to this quantity yields an accurate analytical expression. Taking this analytical result as input to a dynamic density functional theory approximates the spatial dependence of the density in good agreement with simulation data. All theoretical predictions are validated using Brownian dynamics simulations.
我们将之前应用于球对称活性粒子的格林-库珀方法[J. Chem. Phys. 145, 161101 (2016)JCPSA60021-960610.1063/1.4966153]推广到包含空间非均匀活性的情况。该方法应用于预测平均取向和密度的空间依赖性。平均取向由范霍夫函数的自部分的积分给出,对该量的简单高斯近似给出了准确的解析表达式。将该解析结果作为动态密度泛函理论的输入,可以很好地模拟数据吻合,从而对密度的空间依赖性进行近似。所有理论预测都使用布朗动力学模拟进行验证。