Realistic Brine Model for Molecular Dynamics Simulation Study of Carbon Storage in Saline Aquifers
摘要
Saline aquifers offer promising potential as storage sites for CO2. However, the storage of CO2 in deep saline aquifers, particularly those containing brine with exceptionally high salinity, presents distinct challenges in experimental preparation. To address this issue, molecular dynamic simulation emerges as a vital tool. Conventionally, studies in this domain often employ the use of a single salt, such as NaCl, to replicate the brine of saline aquifers. However, this approach may not fully capture the intricacies of actual brine behavior. Hence, the objective of this study is to construct a comprehensive brine model comprising both divalent and monovalent salts, with their proportions accurately reflecting real aquifer conditions. By mimicking the properties and behavior of actual brine found in saline aquifers, the goal is to ensure the accuracy and applicability of the model to real-world conditions. Parameters such as temperature, pressure, and concentrations are carefully tuned to mimic the conditions found in high-salinity aquifers. The resulting brine model is validated against density and viscosity data to ensure accuracy and relevance. This work not only contributes to the understanding of brine solutions in saline aquifers but also provides a realistic model for future researchers. Moreover, the simulated brine model will bridge the gap between theoretical modeling and experimental challenges.