氨基DES吸附甲醛的DFT计算及机理分析
摘要：甲醛, 室温下无色, 具有强烈的刺激性气味, 是公认的强毒性物质, 可严重危害人体健康, 是目前最主要、最严重的室内污染源之一。 如何有效地消除室内甲醛污染，是木材人造板行业所面临的问题，已经引起人们的广泛重视。低共熔溶剂是新兴的绿色类离子液体体系，具有低熔点、低成本、良好的生物兼容性、可再生、制备简单等诸多优点。低共熔溶剂在诸多领域进行了应用，是目前研究的热点之一。分子模拟是利用计算机辅助在分子水平上建立模型体系对分子的结构和功能进行研究，可计算出分子的各种物化性质和反应特征。目前已有研究发现氨基酸对甲醛有很好的捕获效果，本文主要研究了利用分子模拟技术在计算机上将L-精氨酸和丙三醇按一定比例做成L-精氨酸/丙三醇DES，从而研究其捕获甲醛的效果。
关键词：甲醛，甲醛捕捉剂，氨基酸，捕获剂，低共熔溶剂，分子模拟，密度泛涵理论
DFT calculation and mechanism analysis of formaldehyde adsorption by amino DES
Abstract：Formaldehyde, colorless at room temperature, with a strong pungent odor, is recognized as a highly toxic substance, which can seriously harm human health. It is one of the most important and serious indoor pollution sources. How to effectively eliminate indoor formaldehyde pollution is a problem faced by wood-based panel industry, which has attracted extensive attention. Eutectic solvent is a new kind of green ionic liquid system, which has many advantages, such as low melting point, low cost, good biocompatibility, renewable, simple preparation and so on. Eutectic solvent has been applied in many fields, and it is one of the research hotspots. Molecular simulation is the use of computer-aided model system at the molecular level to study the structure and function of molecules, which can calculate various physical and chemical properties and reaction characteristics of molecules. At present, it has been found that amino acids have a good capture effect on formaldehyde. This paper mainly studies the use of molecular simulation technology to make L-arginine / glycerol DES with a certain proportion of L-arginine and glycerol on the computer, so as to study the effect of formaldehyde capture.
Keywords: formaldehyde; amino acid;scavenger;: deep eutectic solvents ( DES) ; molecular simulation;Density functional theory
1、研究意义及背景
甲醛又称蚁醛，微带酸性，具有强烈的刺激性气味，被世界卫生组织定为致癌和致畸性物质，是公认的变态反应源，也是潜在的强致突变物 之 一。对 人体和动物具有较高的毒性，对神经系统、肺和肝脏
均可产生损害。甲醛大量存在于家具、装修材料、室内空气、纺织用品、食品、化妆品等中，是一种重要的环境污染物。尤其是近年来食品中经常检测出甲醛，引起了人们的广泛关注。国内外学 者 研 究表明甲醛可在一些蔬菜、水果、发酵制品及动物体内自然产生，是一种自身代谢产物，是某些氨基酸生物合成所需的前体物质。因此控制甲醛是目前研究的一个热点，而甲醛捕获剂就是其中之一。
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