Zhang X-Q, Jansen A P J
Laboratory of Inorganic Chemistry and Catalysis, ST/SKA, Eindhoven University of Technology, PO Box 513, 5600 MB Eindhoven, The Netherlands.
Phys Rev E Stat Nonlin Soft Matter Phys. 2010 Oct;82(4 Pt 2):046704. doi: 10.1103/PhysRevE.82.046704. Epub 2010 Oct 11.
We present an off-lattice kinetic Monte Carlo method, which is useful to simulate reactions in solutions. We derive the method from first-principles. We assume that diffusion leads to a Gaussian distribution for the position of the particles. This allows us to deal with the diffusion analytically, and we only need to simulate the reactive processes. The rate constants of these reactions can be computed before a simulation is started, and need not be computed on-the-fly as in other off-lattice kinetic Monte Carlo methods. We show how solvent molecules can be removed from the simulations, which minimizes the number of particles that have to be simulated explicitly. We present the relation with the customary macroscopic rate equations, and compare the results of these equations and our method on a variation of the Lotka model.
我们提出了一种非格点动力学蒙特卡罗方法，该方法对于模拟溶液中的反应很有用。我们从第一原理推导该方法。我们假设扩散导致粒子位置呈高斯分布。这使我们能够解析地处理扩散，并且只需要模拟反应过程。这些反应的速率常数可以在模拟开始前计算出来，无需像其他非格点动力学蒙特卡罗方法那样实时计算。我们展示了如何从模拟中去除溶剂分子，这将必须明确模拟的粒子数量减到最少。我们给出了与传统宏观速率方程的关系，并在洛特卡模型的一个变体上比较了这些方程和我们方法的结果。
