论文标题
液体中气体溶解度的分子机制：恒定的化学电位分子动力学模拟
Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations
论文作者
论文摘要
在许多化学领域，准确预测液体中气体溶解度至关重要，对气体溶剂化的分子机制的详细理解仍然是研究的活跃领域。在这里，我们扩展了恒定的化学电位分子动力学（CμMD）方法，以在恒定气体化学势条件下计算液体中气体溶解度。作为一个代表性的例子，我们利用这种方法来计算二氧化碳在水中的等热溶解度。此外，我们还提供了有关溶剂化机制的微观见解，该机制优先发生在氢网络破裂的地面区域。
Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of constant chemical potential molecular dynamics (CμMD) approach to the calculation of the gas solubility in the liquid under constant gas chemical potential conditions. As a representative example, we utilize this method to calculate the isothermal solubility of carbon dioxide in water. Additionally, we provide microscopic insight into the mechanism of solvation that preferentially occurs in areas of the surface where the hydrogen network is broken.
