低聚糖／木质素／腐植酸与植物生长素相互作用的分子模拟

Molecular simulation for the interaction of oligosacchide/lignin/humic acid & plant growth substance

在农林废弃物苹果渣的综合利用中,可以酶解制备乙醇,再制备腐植酸类物质。本文用分子模拟Dmol3程序,以戊糖合成低聚糖的过程,来推测逆反应的难易;以计算所得的低聚糖、木质素、腐植酸与植物生长素吲哚酸(IAA)的相互作用活化能,来验证果渣-生化腐植酸物质中自身组分间的作用机理。结果表明:在少保护条件下,最不易合成1-4位低聚糖,相应该结合位的解聚也难;而低聚糖、木质素、腐植酸与植物生长素吲哚酸作用,其活化能是:低聚糖<木质素<生化腐植酸;该结果也有助于解释生化腐植酸类物质的缓释和控释的作用。

In the comprehensive utilization of farming and forestry waste such as the apple pomace, we can the get ethyl alcohol by enzymolysis, and then produce the humic acid matters. By using Molecular Simulation Dmol^3 program, we extrapolated the difficulty of reverse reaction from the synthesis process from pentose to oligosacchide to; and confirmed the action mechanism among components of marc-biochemistry humic acid matter from the calculated activation energy of interaction among oligosacchide, lignin, humic acid and plant growth substance-indole acetic acid： The results showed that the condition of little protection was the most difficult for 1 - 4 oligosacchide to synthesize. Accordingly the depolymerization of binding site was also difficult ; Meanwhile in the interaction of the oligosacchide,lignin, the humic acid ＆ plant growth substance-indole acetic acid, the molecular active order is： ollgosacchlde 〈 lignin 〈 bio-humic acid. This result can be helpful in explaining the slows release and controls releases functions of bio-humic acid matter.