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首页> 外文期刊>Journal of industrial and engineering chemistry >Analysis of CO2-NH3 reaction dynamics in an aqueous phase by PCA and 2D IR COS
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Analysis of CO2-NH3 reaction dynamics in an aqueous phase by PCA and 2D IR COS

机译：用PCA和2D IR COS分析水相中CO2-NH3的反应动力学

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摘要

Both carbamation and bicarbonation are of prime importance in the absorption reactions of CO2 in an aqueous NH3 solution, as they are related to the CO2 working capacity, regeneration energy, and the critical problem of blocking the gas pathway for the CO2 capture process. Herein, the influence of reaction temperature on the CO2 and NH3 reaction in an aqueous solution is demonstrated by a principal component analysis (PCA) and a two dimensional correlation analysis (2D IR COS) obtained from FT-1R, dependent on the reaction time. In contrast to the reaction at 298 K, conversion of the dominant reaction from carbamation to bicarbonation and respective conformational changes were observed at 278 K by PCA and 2D IR COS. The PCA results elucidate that two major reactions following the dependence of reaction time were divided into two regions, I and II. The turnover point was subsequently tracked in these two regions, where precipitation of ammonium bicarbonate occurred due to the limitation of solubility at this turning point. The interrelation and sequential variation of conformations in regions I and II were investigated by synchronous and asynchronous 2D correlation analyses. The combination of PCA and 2D IR.COS provides a powerful and useful analytic method to capture and monitor the dynamics of complex chemical reactions.
机译：氨基甲酸酯化和碳酸氢根化在NH3水溶液中的CO2吸收反应中至关重要，因为它们与CO2的工作能力，再生能量以及阻塞CO2捕集过程的气体路径的关键问题有关。在此，根据反应时间，通过从FT-1R获得的主成分分析（PCA）和二维相关分析（2D IR COS），证明反应温度对水溶液中的CO 2和NH 3反应的影响。与298 K时的反应相反，PCA和2D IR COS在278 K时观​​察到了从氨基甲酸酯化反应向碳酸氢盐化反应的转化以及相应的构象变化，PCA结果表明，根据反应时间的不同，分为两个主要反应一分为二。随后在这两个区域中追踪周转点，在该两个区域中，由于在该转折点处的溶解度受到限制，碳酸氢铵发生了沉淀。通过同步和异步二维相关分析研究了区域I和II中构象的相互关系和顺序变化。 PCA和2D IR.COS的结合提供了一种强大而有用的分析方法，可以捕获和监视复杂化学反应的动力学。

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