Modeling chemical reactions on the basis of probabilistic rules has been employed in Lagrangian schemes to simulate transport of solutes in porous media. Reactive random walk particle tracking allows reagents particle pairs to interact proportionally to their separation distance and the nature of the chemical process. However, most of the available algorithms result to be computationally prohibitive, since their efficiency depends on the number of pairs of particles interacting. In this work, a novel framework for modeling reactive solute transport is introduced, with the target of reducing the computational burden characteristic of existing approaches. Our method introduces an innovative optimal kernel function and permits the parallelization of a bimolecular reaction modeling scheme which leads to computational speedup. To test the performance of our method, we execute a computational speedup analysis with other approaches reported in the literature. The proposed method is successfully validated with exact analytical solutions. We illustrate the applicability of the method to simulate reactive transport in two-dimensional flow fields that are relevant for environmental applications. The computational time of the proposed methodology scales linearly with the number of particles employed in the simulation, feature that makes the algorithm suitable for simulating reactive transport with large number of particles.

在拉格朗日方案中已采用基于概率规则的化学反应建模来模拟溶质在多孔介质中的传输。反应性随机游走粒子跟踪允许试剂粒子对与其分离距离和化学过程的性质成比例地相互作用。然而，大多数可用的算法在计算上是令人望而却步的，因为它们的效率取决于相互作用的粒子对的数量。在这项工作中，引入了一种用于模拟反应性溶质传输的新框架，其目标是减少现有方法的计算负担特征。我们的方法引入了创新的最优核函数，并允许双分子反应建模方案的并行化，从而提高计算速度。为了测试我们方法的性能，我们使用文献中报道的其他方法执行计算加速分析。所提出的方法已通过精确的解析解成功验证。我们说明了该方法在与环境应用相关的二维流场中模拟反应输运的适用性。所提出方法的计算时间与模拟中使用的粒子数量成线性比例，这一特征使该算法适用于模拟具有大量粒子的反应输运。我们说明了该方法在与环境应用相关的二维流场中模拟反应输运的适用性。所提出方法的计算时间与模拟中使用的粒子数量成线性比例，这一特征使该算法适用于模拟具有大量粒子的反应输运。我们说明了该方法在与环境应用相关的二维流场中模拟反应输运的适用性。所提出方法的计算时间与模拟中使用的粒子数量成线性比例，这一特征使该算法适用于模拟具有大量粒子的反应输运。