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Updated: Sep 13, 2025

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通过机器学习探索超临界水中的酸反应网络 原子间潜力

Jae Hyun Ryu1, Soohee Kim1, Minwoo Kim1

  • 1School of Chemical and Biological Engineering, Institute of Chemical Processes, Seoul National University, Seoul 08826, Republic of Korea.

Journal of chemical information and modeling
|July 28, 2025
PubMed
概括

机器学习潜能准确地模拟超临界的水氧化反应路径和产品,在废物处理优化方面表现优于传统的反应力场. 这种计算方法为复杂的分子机制提供了宝贵的见解.

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The titration of a weak acid with a strong base results in the formation of water and the conjugate base of the acid. For instance, titrating acetic acid with sodium hydroxide leads to the formation of water and sodium acetate. A solution of acetic acid and sodium acetate constitutes a buffer whose relative concentration at different stages of the titration is indicated by the α values, which represent percentages of the weak acid and its conjugate base.
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Alkenes react with water in the presence of an acid to form an alcohol. In the absence of acid, hydration of alkenes does not occur at a significant rate, and the acid is not consumed in the reaction. Therefore, alkene hydration is an acid-catalyzed reaction.
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Acetoacetic ester synthesis is a method to obtain ketones from alkyl halides and β-keto esters. The reaction occurs in the presence of an alkoxide base that abstracts the acidic proton of the β-keto esters. The step results in an enolate ion which is doubly stabilized. The enolate then reacts with an alkyl halide via the SN2 process to produce an alkylated ester intermediate with a new C–C bond. The hydrolysis of the intermediate, followed by acidification, results in an...
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