CO2在混合水溶液中吸收的分子动力学模拟

N. Harun, E. E. Masiren
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引用次数: 9

摘要

混合胺吸收工艺是缓解电厂烟气中二氧化碳排放的一种方法。为了了解这一过程,已经进行了几项实验和模拟研究,但对MDEA/PZ等水相混合胺吸收CO 2的机制尚不清楚,公开文献中可用的知识也有限。本研究的目的是利用分子动力学(MD)模拟研究混合MDEA/PZ的分子间相互作用。MD仿真在313 K和1atm条件下进行。使用的热力学系综为NVE的200 ps和NVT的1 ns。周期边界用于可视化整个系统中分子的相互作用。仿真方法还涉及到力场的计算和时间积分算法。结果用径向分布函数(RDF)分析进行解释。结果表明,MDEA的羟基(- OH)比氨基(- NH)更容易被水分子吸引。在混合MDEA/PZ中,MDEA - OH和- NH基团与co2的分子间相互作用概率高于纯MDEA。这一发现表明PZ分子作为活化剂促进了MDEA与CO2的分子间相互作用,因此PZ与MDEA共混有望提高CO2吸收率,降低热再生需求。化工研究通报19(2017)1-11
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Molecular Dynamic Simulation of CO2 Absorption into Mixed Aqueous Solutions MDEA/PZ
The mixture of amine absorption process is an approach for mitigation of carbon dioxide (CO 2 ) from flue gas that produces from power plant. Several experimental and simulation studies have been undertaken to understand this process but the mechanism of CO 2 absorption into the aqueous blended amines such as MDEA/PZ is not well understood and available knowledge within the open literature is limited. The aim of this study is to investigate the intermolecular interaction of the blended MDEA/PZ using Molecular Dynamics (MD) simulation. MD simulation was run under condition 313 K and 1 atm. The thermodynamic ensemble used were 200 ps for NVE and 1 ns for NVT. The periodic boundary is used to visualize the interaction of molecules of the whole system. The simulation method also involved calculation of force field and time integration algorithm.The results were interpreted in terms of Radial Distribution Function (RDF) analysis. It was observed that the hydroxyl group (–OH) of MDEA is more attracted to water molecule compared to amino group (–NH) of MDEA. The intermolecular interaction probability of –OH and –NH group of MDEA with CO 2 in blended MDEA/PZ is higher than using pure MDEA. This finding shows that PZ molecule act as an activator to promote the intermolecular interaction between MDEA and CO 2 .Thus, blend of MDEA with PZ is expecting to increase the absorption rate of CO2 and reduce the heat regeneration requirement. Chemical Engineering Research Bulletin 19(2017) 1-11
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