醇类化合物对直链淀粉增塑效果的影响

摘要

为预测醇类增塑剂所含碳原子数以及羟基数对淀粉增塑效果的影响,采用分子动力学模拟法在COMPASS力场下模拟计算不同醇类小分子对直链淀粉增塑后玻璃化温度的影响,并测定不同醇类小分子对直链淀粉增塑后旋转扭矩、氢键削弱作用和力常数的变化.通过比较不同醇类化合物对直链淀粉增塑前后的玻璃化温度、旋转扭矩、氢键削弱作用和力常数变化预测醇类化合物增塑效果.结果表明,三类醇类化合物对直链淀粉的增塑效果依次为:乙二醇＞丙三醇＞1,2-丙二醇.由此可推断,当醇类增塑剂含羟基数相同时,碳链越短,对直链淀粉的增塑效果就越好；当所含的碳原子数相同时,醇类增塑剂中所含的羟基数越多,对直链淀粉的增塑效果就越好.%The effect of alcohol plasticizer carbon atoms and hydroxyl groups on starch plasticization was predicted by conducting the molecular dynamics simulation in the COMPASS force field of the influence of different small alcohol molecules on the glass temperature of plasticized amylose. The changes in the rotation torque, hydrogen bond weakening effect, and force constants after amylase plasticization were determined. The results show that, the plasticizing effect of amylose glycol is the largest, followed by glycerol and 1,2-propylene glycol. Thus it can be inferred that, when the alcohol plastici-zers contain the same hydroxyl number, the shorter the carbon chain, the better the amylose plasticizing effect will be; when containing the same number of carbon atoms, the more hydroxyl number in the alcohol plasticizer, the better the plasticizing effect of amylose will be.