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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Comprehensive Characterization of Interfacial Behavior for the Mixture CO2 + H2O + CH4: Comparison between Atomistic and Coarse Grained Molecular Simulation Models and Density Gradient Theory
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Comprehensive Characterization of Interfacial Behavior for the Mixture CO2 + H2O + CH4: Comparison between Atomistic and Coarse Grained Molecular Simulation Models and Density Gradient Theory

机译：CO2 + H2O + CH4混合物的界面行为的综合表征：原子和粗粒分子模拟模型与密度梯度理论的比较

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摘要

The accurate description of the phase equilibria and interfacial behavior of the ternary mixture H2O + CO2 + CH4 is of fundamental importance in processes related with enhanced natural gas recovery, CO2 storage, and gas-oil miscibility analysis. For this reason, the physical understanding and theoretical modeling of this remarkably complex mixture, in a wide range of thermodynamic conditions, constitutes a challenging task both for scientists and engineers. This work focuses on the description of the interfacial behavior of this mixture, with special emphasis on several regions that yield different scenarios (vapor—liquid, liquid—liquid, and vapor-liquid—liquid equilibria) and in pressure and temperature ranges related with the practical applications previously mentioned. A comparison between three alternative approaches has been performed: atomistic Monte Carlo simulations (MC), coarse grained molecular dynamics (CG-MD) simulations, and density gradient theory (DGT) have been used to characterize the interfacial region, describing in detail complex phenomena, including preferential adsorption and wetting phenomena even in the ternary triphasic region. Agreement between the results obtained from different methods indicate that the three alternative approaches are fully equivalent to analyze the interfacial behavior. It has been also found that the preferential adsorption of CO2 over H2O interface is greater if compared to CH4 in all conditions characterized. In fact, we have also demonstrated that CH4 under triphasic conditions has very limited influence on the complete wetting of the binary system H2O + CO2.
机译：三元混合物H2O + CO2 + CH4的相平衡和界面行为的准确描述在与提高天然气采收率，CO2储存和油气混溶性分析相关的过程中至关重要。因此，在广泛的热力学条件下，对这种非常复杂的混合物的物理理解和理论建模对科学家和工程师而言都是一项艰巨的任务。这项工作的重点是对这种混合物的界面行为的描述，特别着重于产生不同情景（汽-液，液-液和汽-液-液平衡）的几个区域，以及与压力相关的压力和温度范围。前面提到的实际应用。已经对三种替代方法进行了比较：原子蒙特卡罗模拟（MC），粗粒分子动力学（CG-MD）模拟和密度梯度理论（DGT）已用于表征界面区域，详细描述了复杂现象，甚至在三元三元区域也包括优先吸附和润湿现象。从不同方法获得的结果之间的一致性表明，这三种替代方法完全等效于分析界面行为。还已经发现，如果在所有表征的条件下，与CH4相比，CO2在H2O界面上的优先吸附更大。实际上，我们还证明了在三相条件下CH4对二元体系H2O + CO2的完全润湿的影响非常有限。

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