集体现象如何影响不同介质中的CO2反应性和物种形成
How collective phenomena impact CO2 reactivity and speciation in different media
摘要：
近年来，由于CO2在温室效应和环境管理中的作用，其引起了相当大的关注。虽然它与水的反应已被广泛研究，但在超临界CO2相中的反应性却不能这么说，其中共轭酸/碱平衡通过不同的机制和活化势垒进行。尽管CO2 + H2O反应表面上很简单，但不同环境的集体效应对自由能分布有很大的影响。增强的采样技术和量身定制的集体变量提供了一个详细的图片，强调碳酸在气体，水和超临界CO2相的形成机制的差异的熵和熵驱动程序。
英文摘要：
CO2 has attracted considerable attention in the recent years due to its role in the greenhouse effect and environmental management. While its reaction with water has been studied extensively, the same cannot be said for reactivity in supercritical CO2 phase, where the conjugate acid/base equilibria proceed through different mechanisms and activation barriers. In spite of the apparent simplicity of the CO2 + H2O reaction, the collective effect of different environments has drastic influence on the free energy profile. Enhanced sampling techniques and well-tailored collective variables provide a detailed picture of the enthalpic and entropic drivers underscoring the differences in the formation mechanism of carbonic acid in the gas, aqueous and supercritical CO2 phases.
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