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Lagrangian simulation of mixing and reactions in complex geochemical systems

机译：拉格朗日模拟复杂地球化学系统中的混合和反应

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摘要

Simulations of detailed geochemical systems have traditionally been restricted to Eulerian reactive transport algorithms. This note introduces a Lagrangian method for modeling multicomponent reaction systems. The approach uses standard random walk-based methods for the particle motion steps but allows the particles to interact with each other by exchanging mass of their various chemical species. The colocation density of each particle pair is used to calculate the mass transfer rate, which creates a local disequilibrium that is then relaxed back toward equilibrium using the reaction engine PhreeqcRM. The mass exchange is the only step where the particles interact and the remaining transport and reaction steps are entirely independent for each particle. Several validation examples are presented, which reproduce well-known analytical solutions. These are followed by two demonstration examples of a competitive decay chain and an acid-mine drainage system. The source code, entitled Complex Reaction on Particles (CRP), and files needed to run these examples are hosted openly on GitHub (https://github.combengdahl/CRP), so as to enable interested readers to readily apply this approach with minimal modifications.
机译：传统上，详细地球化学系统的模拟仅限于欧拉反应性输运算法。本说明介绍了用于建模多组分反应系统的拉格朗日方法。该方法将标准的基于随机游动的方法用于粒子运动步骤，但允许粒子通过交换其各种化学物质的质量而彼此相互作用。每个粒子对的共置密度用于计算传质速率，这会产生局部不平衡，然后使用反应引擎PhreeqcRM将其放回到平衡状态。物质交换是粒子相互作用的唯一步骤，其余的传输和反应步骤对于每个粒子都是完全独立的。给出了几个验证示例，这些示例重现了众所周知的分析解决方案。接下来是竞争性衰变链和酸性矿井排水系统的两个演示示例。题为“粒子上的复杂反应”（CRP）的源代码以及运行这些示例所需的文件被公开托管在GitHub（https://github.combengdahl/CRP）上，以使感兴趣的读者可以轻松使用此方法只需很少的修改。

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  • 来源
    《Water resources research》 |2017年第4期|3513-3522|共10页
  • 作者

    Engdahl Nicholas B.; Benson David A.; Bolster Diogo;

  • 作者单位

    Washington State Univ, Dept Civil & Environm Engn, Pullman, WA 99164 USA;

    Colorado Sch Mines, Hydrol Sci & Engn, Golden, CO 80401 USA;

    Univ Norte Dame, Dept Civil & Environm Engn & Earth Sci, Norte Dame, ID USA;

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