Computer-aided design of surface modified adsorbent for adsorption of 5-hydroxy-methyl-furfural
Computer-aided design of surface modified adsorbent for adsorption of 5-hydroxy-methyl-furfural
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DOI：
10.1016/j.seppur.2007.08.019
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发表时间：
2008-05
影响因子：
8.6
通讯作者：
J. Fujiki;H. Fan;H. Hattori;K. Tajima;Yung-Sen Tsai;E. Furuya
中科院分区：
文献类型：
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作者：
J. Fujiki;H. Fan;H. Hattori;K. Tajima;Yung-Sen Tsai;E. Furuya
高淀粉作物中含有的糖类可以转化为各种产品，如5-羟基甲基糠醛（HMF），可用于制造塑料。目前，大多数塑料是由石油原料生产的，石油原料是温室气体的主要来源之一。因此，利用高淀粉作物产生的HMF可能会减少温室气体的产生，因为高淀粉作物是可再生的。例如，从高淀粉作物中提取的d-果糖可以在浓盐酸溶液中分解成HMF。在分解过程中，苯基表面改性硅胶（PMSG）吸附剂可以有效地回收HMF。然而，PMSG硅胶表面苯基的最佳负载将依赖于耗时的实验工作。因此，本研究的重点是利用基于前沿轨道理论的分子力学模拟器来获得硅胶上苯基的最佳负载，以达到HMF的最大吸附容量。模拟得到二氧化硅表面苯基的最佳负载约为0.5mequiv./g。该剂量与实验结果一致。
The saccharide containing in high-starch crops could be converted into various products such as 5-hydroxy-methyl-furfural (HMF) which could be used to manufacture plastics. Currently, most of plastics are produced from petroleum feedstock that is one of the main sources of greenhouse gases. Therefore, the use of HMF produced from high-starch crops might reduce the generation of greenhouse gases since the high-starch crops is renewable. For example, d-fructose derived from high-starch crops could be decomposed into HMF in concentrated hydrochloric acid solution. The HMF could be effectively recovered by phenyl groups surface modified silica gel (PMSG) adsorbent during the decomposition process. However, the optimum loading of phenyl groups on the silica gel surface of PMSG would rely on time-consuming experimental works. Therefore, this research focuses on using Molecular Mechanics Simulator based on frontier orbital theory to obtain the optimum loading of phenyl groups on the silica gel in order to reach the maximum adsorption capacity of HMF. The simulated optimum loading of phenyl groups on the silica surface was about 0.5mequiv./g. This dosage was in consistent with the value obtained from the experimental tests.