...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines
【24h】

Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines

机译：四种含水链烷醇胺水溶液结构，聚类和扩散的分子动力学研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

CO2 sequestration from anthropogenic resources is a challenge to the design of environmental processes at a large scale. Reversible chemical absorption by amine-based solvents is one of the most efficient methods of CO2 removal. Molecular simulation techniques are very useful tools to investigate CO2 binding by aqueous alkanolamine molecules for further technological application. In the present work, we have performed detailed atomistic molecular dynamics simulations of aqueous solutions of three prototype amines: monoethanolamine (MEA) as a standard, 3-aminopropanol (MPA), 2-methylaminoethanol (MMEA), and 4-diethylamino-2-butanol (DEAB) as potential novel CO2 absorptive solvents. Solvent densities, radial distribution functions, cluster size distributions, hydrogen-bonding statistics, and diffusion coefficients for a full range of mixture compositions have been obtained. The solvent densities and diffusion coefficients from simulations are in good agreement with those in the experiment. In aqueous solution, MEA, MPA, and MMEA molecules prefer to be fully solvated by water molecules, whereas DEAB molecules tend to self-aggregate. In a range from 30/70-50/50 (w/w) alkanolamine/water mixtures, they form a bicontinuous phase (both alkanolamine and water are organized in two mutually percolating clusters). Among the studied aqueous alkanolamine solutions, the diffusion coefficients decrease in the following order MEA MPA = MMEA DEAB. With an increase of water content, the diffusion coefficients increase for all studied alkanolamines. The presented results are a first step for process-scale simulation and provide important qualitative and quantitative information for the design and engineering of efficient new CO2 removal processes.
机译：来自人为资源的二氧化碳封存是以大规模设计对环境流程设计的挑战。胺基溶剂可逆化学吸收是CO 2最有效的方法之一。分子模拟技术是一种非常有用的工具，用于通过链烷醇胺分子进行进一步的技术应用来研究CO 2结合。在本作工作中，我们已经进行了三种原型胺的水溶液的详细原子分子动力学模拟：单乙醇胺（MEA）作为标准的3-氨基丙醇（MPa），2-甲基氨基乙醇（MMEA）和4-二乙基氨基-2-丁醇（DEAB）作为潜在的新型二氧化碳吸收溶剂。已经获得溶剂密度，径向分布函数，簇大小分布，氢键统计和全系列混合组合物的扩散系数。来自模拟的溶剂密度和扩散系数与实验中的溶剂非常一致。在水溶液中，MEA，MPa和MMEA分子优选通过水分子完全溶解，而DEAB分子倾向于自聚集。在30 / 70-50 / 50/50（w / w）链烷醇胺/水混合物的范围内，它们形成双连续阶段（链烷醇胺和水在两个相互渗透簇中组织）。在研究的含水链烷醇胺溶液中，扩散系数在以下顺序下降下降; MPA = mmea＆ deab。随着含水量的增加，所有研究的链烷醇胺的扩散系数增加。所提出的结果是用于过程规模仿真的第一步，并为高效的新CO2去除过程提供了重要的定性和定量信息。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号