单糖和双糖类型对液体电解质基碘化锂离子电导率的影响

Nur Hani Ra’il, N. N. Mobarak
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引用次数: 0

摘要

将葡萄糖、果糖、蔗糖和乳糖分别在1%醋酸水溶液中加入不同比例的碘化锂(10 ~ 35%),制备液体电解质。用电导率计测定离子电导率,对液体电解质进行表征。采用B3LYP/6- 31g++ (d, p)基集,利用密度泛函理论(DFT)对葡萄糖、蔗糖、果糖和乳糖等单体与锂盐相互作用时的优势官能团进行了计算机模拟。单糖的最高离子电导率是葡萄糖,为28.20 mS/cm;双糖的最高离子电导率是乳糖,为28.00 mS/cm,盐的百分比为35 wt.%。当盐浓度增加时,离子电导率增加,因为盐与化合物的官能团之间存在相互作用。基于DFT的计算机模拟,由于分子上的负静电势,锂与化合物之间可以发生相互作用。葡萄糖(-0.562e)和乳糖(-0.567e)中的氧原子电负性值高于果糖(-0.559e)和蔗糖(-0.515e)。与锂盐相互作用时,葡萄糖的O-15和乳糖的O-17是优势官能团,因为键长较短,官能团与锂之间的能量吸引力更强。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Effect of Monosaccharides and Disaccharides Type on Ionic Conductivity of Liquid Electrolyte Based Lithium Iodide
Liquid electrolyte was prepared by dissolving glucose, fructose, sucrose and lactose separately with different percentage of lithium iodide (10 – 35%) in aqueous solution of 1% acetic acid. Liquid electrolyte is characterized using conductivity meter to determine ionic conductivity. Computer simulations of Density Functional Theory (DFT) was used to identify the dominant functional groups on monomers such as glucose, sucrose, fructose and lactose when interact with the lithium salt by using B3LYP/6-31G ++ (d, p) basis set. The highest ionic conductivity for monosaccharide is glucose at 28.20 mS/cm while for disaccharide is lactose at 28.00 mS/cm with percentage of salt at 35 wt.%. Ionic conductivity increases when concentration of salt increase because there is an interaction between salt with functional groups of compounds. Based on computer simulations of DFT, interaction between lithium with compounds can be occurred due to negative electrostatic potential on the molecule. Electronegativity value of oxygen atom in glucose (-0.562e) and lactose (-0.567e) higher than fructose (-0.559e) and sucrose (-0.515e). Functional groups that are dominant to interact when interact with lithium salt are O-15 for glucose and O-17 for lactose due to the shorter bond length, the stronger energy attraction between functional groups with lithium.
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