This paper presents a numerical simulator for solving compositional multiphase flow and reactive transport. The simulator was developed by effectively linking IC-FERST (Imperial College Finite Element Reservoir SimulaTor) with PHREEQCRM. IC-FERST is a next-generation three-dimensional reservoir simulator based on the double control volume finite element method and dynamic unstructured mesh optimization and is developed by the Imperial College London. PHREEQCRM is a state-of-the-art geochemical reaction package and is developed by the United States Geological Survey. We present a step-by-step framework on how the coupling is performed. The coupled code is called IC-FERST-REACT and is capable of simulating complex hydrogeological, biological, chemical, and mechanical processes occurring including processes occur during CO₂ geological sequestration, CO₂ enhanced oil recovery, and geothermal systems among others. In this paper, we present our preliminary work as well as examples related to CO₂ geological sequestration. We performed the model coupling through developing an efficient application programming interface (API). IC-FERST-REACT inherits high-order methods and unstructured meshes with dynamic mesh optimization from IC-FERST. This reduces the computational cost by placing the mesh resolution where and when necessary and it can better capture flow instabilities if they occur. This can have a strong impact on reactive transport simulations which usually suffer from computational cost. From PHREEQCRM the code inherits the ability to efficiently model geochemical reactions. Benchmark examples are used to show the capability of IC-FERST-REACT in solving multiphase flow and reactive transport.

本文提出了一种数值模拟软件，用于解决多相流和反应输运问题。该模拟器是通过将IC-FERST（帝国大学有限元模拟库）与PHREEQCRM有效链接而开发的。IC-FERST是基于双控制体积有限元方法和动态非结构化网格优化的下一代三维油藏模拟器，由伦敦帝国理工学院开发。PHREEQCRM是最新的地球化学反应包，由美国地质调查局开发。我们介绍了如何进行耦合的分步框架。耦合的代码称为IC-FERST-REACT，它能够模拟复杂的水文地质，生物，化学和机械过程，包括在CO ₂期间发生的过程地质隔离，CO ₂增强采油率以及地热系统等。在本文中，我们介绍了我们的初步工作以及与CO ₂有关的示例地质隔离。我们通过开发有效的应用程序编程接口（API）进行了模型耦合。IC-FERST-REACT继承了高阶方法和非结构化网格，并通过IC-FERST进行了动态网格优化。通过在必要时和地方放置网格分辨率，可以降低计算成本，并且可以更好地捕获流不稳定性（如果发生）。这会对通常受计算成本影响的反应性运输模拟产生重大影响。该代码从PHREEQCRM继承了对地球化学反应进行有效建模的功能。基准示例用于说明IC-FERST-REACT解决多相流和反应性输运的能力。