An in-depth review of the available experimental and molecular simulation studies of CO₂ diffusion in H₂O, which is a central property in important industrial and environmental processes, such as carbon capture and storage, enhanced oil recovery, and in the food industry is presented. The cases of both bulk and confined systems are covered. The experimental and molecular simulation data gathered are analyzed, and simple and computationally efficient correlations are devised. These correlations are applicable to conditions from 273 K and 0.1 MPa up to 473 K and 45 MPa. The available experimental data for diffusion coefficients of CO₂ in brines are also collected, and their dependency on temperature, pressure, and salinity is examined in detail. Other engineering models and correlations reported in literature are also presented. The review of the simulation studies focuses on the force field combinations, the data for diffusivities at low and high pressures, finite-size effects, and the correlations developed based on the Molecular Dynamics data. Regarding the confined systems, we review the main methods to measure and compute the diffusivity of confined CO₂ and discuss the main natural and artificial confining media (i.e., smectites, calcites, silica, MOFs, and carbon materials). Detailed discussion is provided regarding the driving force for diffusion of CO₂ and H₂O under confinement, and on the role of effects such as H₂O adsorption on hydrophilic confining media on the diffusivity of CO₂. Finally, an outlook of future research paths for advancing the field of CO₂ diffusivity in H₂O at the bulk phase and in confinement is laid out.

中文翻译：

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CO2 在 H2O 中的扩散率：本体和限制中的实验研究和分子模拟综述

深入回顾了 CO ₂在 H ₂ O 中扩散的现有实验和分子模拟研究，这是重要工业和环境过程的核心特性，例如碳捕获和储存、提高石油采收率以及食品工业被呈现。涵盖了散装系统和密闭系统的情况。对收集到的实验和分子模拟数据进行分析，并设计出简单且计算有效的相关性。这些关系式适用于 273 K 和 0.1 MPa 至 473 K 和 45 MPa 的条件。_{还收集了盐水中 CO 2}扩散系数的可用实验数据，并详细检查了它们对温度、压力和盐度的依赖性。还介绍了文献中报道的其他工程模型和相关性。模拟研究的回顾侧重于力场组合、低压和高压下的扩散率数据、有限尺寸效应以及基于分子动力学数据开发的相关性。关于受限系统，我们回顾了测量和计算受限CO ₂扩散率的主要方法，并讨论了主要的天然和人工受限介质（即蒙脱石、方解石、二氧化硅、MOF 和碳材料）。详细讨论了约束下CO ₂和H _{2 O扩散的驱动力，以及亲水性约束介质上H 2} O吸附等效应对CO ₂扩散率的作用。_{最后，对未来研究路径进行了展望，以推进CO 2}在H ₂ O 中的本体相和限制扩散性领域。