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Computer-aided design of surface modified adsorbent for adsorption of 5-hydroxy-methyl-furfural

机译：表面改性吸附剂吸附5-羟甲基糠醛的计算机辅助设计

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摘要

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 0.5 mequiv./g. This dosage was in consistent with the value obtained from the experimental tests.
机译：高淀粉农作物中所含的糖可以转化为多种产品，例如可以用于制造塑料的5-羟甲基糠醛（HMF）。当前，大多数塑料是从石油原料生产的，而石油原料是温室气体的主要来源之一。因此，由于高淀粉作物是可再生的，因此使用高淀粉作物产生的HMF可能会减少温室气体的产生。例如，高淀粉作物中的D-果糖可在浓盐酸溶液中分解为HMF。在分解过程中，可通过苯基表面改性硅胶（PMSG）吸附剂有效地回收HMF。然而，PMSG硅胶表面上苯基的最佳负载将取决于费时的实验工作。因此，本研究的重点是使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量，从而达到HMF的最大吸附容量。二氧化硅表面上模拟的苯基最佳负载量为约0.5mequiv./g。该剂量与从实验测试获得的值一致。

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