How Collective Phenomena Impact CO2 Reactivity and Speciation in Different Media

Polino Daniela; Grifoni Emanuele; Rousseau Roger; Parrinello Michele; Glezakou Vassiliki-Alexandra

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How Collective Phenomena Impact CO2 Reactivity and Speciation in Different Media

机译：集体现象如何影响不同媒体的二氧化碳反应性和品格

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CO2 has attracted considerable attention in 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 the 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 a 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.

机译：由于其在温室效应和环境管理中的作用，二氧化碳近年来引起了相当大的关注。在广泛研究其与水的反应时，在超临界CO2相中的反应性，偶联酸/碱平均匀的反应性不能通过不同的机制和活化屏障。尽管CO2 + H2O反应的表观简单，但不同环境的集体效果对自由能曲线具有急剧影响。增强的采样技术和定制的集体变量提供了焓和熵驾驶员的详细图片，其强调了气体，水性和超临界CO2相中碳酸形成机制的差异。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2020年第20期|共13页
作者
Polino Daniela; Grifoni Emanuele; Rousseau Roger; Parrinello Michele; Glezakou Vassiliki-Alexandra;
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作者单位

Swiss Fed Inst Technol Dept Chem &

Appl Biosci CH-6900 Lugano Switzerland;

Swiss Fed Inst Technol Dept Chem &

Appl Biosci CH-6900 Lugano Switzerland;

Pacific Northwest Natl Lab Richland WA 99352 USA;

Swiss Fed Inst Technol Dept Chem &

Appl Biosci CH-6900 Lugano Switzerland;

Pacific Northwest Natl Lab Richland WA 99352 USA;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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机译：集体现象如何影响不同媒体的二氧化碳反应性和品格
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How Collective Phenomena Impact CO2 Reactivity and Speciation in Different Media

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