Interaction of flutriafol with the surface of silica and layer silicates
Interaction of flutriafol with the surface of silica and layer silicates
复制标题
粉唑醇与二氧化硅和层状硅酸盐表面的相互作用
DOI：
10.1016/s0927-7757(97)00112-x
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发表时间：
1997
期刊：
影响因子：
--
通讯作者：
E. Sevastyanova
中科院分区：
文献类型：
--
作者：
B. Zhmud;W. House;E. Sevastyanova
采用经典吸附和动力学实验，结合AM1、MNDO-PM3、分子力学和分子动力学等现代化学计算方法，研究了杀菌剂配方中使用的大分子多功能分子氟triafol （CAS #76674-21-0）在高岭石、蒙脱土和硅胶表面的吸附机理。测量了20°C时的吸附等温线和氟三醇在固结吸附剂中的扩散动力学。比较了不同相互作用对总键能的贡献。水化作用和氢键作用主导了水溶液的吸附；报道了最重要的氢键的特性和水化热。讨论了吸附质对酸碱反应等温线的可能影响。结果表明，在研究条件下，氟triafol可能不会穿透K+-蒙脱土的层间距，而只与K+-高岭石的边缘位点相互作用，其亲合力与K+-高岭石相似。
The mechanism of adsorption of flutriafol (CAS #76674-21-0), a large polyfunctional molecule used in fungicide formulation, from aqueous solution on the surface of kaolinite, montmorillonite and silica gel has been studied by combining the use of classical adsorption and kinetic experiments with modern computational methods of chemistry, such as AM1, MNDO-PM3, molecular mechanics and molecular dynamics. Measurements are reported for the adsorption isotherms at 20°C and the diffusion kinetics of flutriafol in consolidated adsorbents. The contributions of different interactions to the total bonding energy have been compared. Hydration effects and hydrogen bonding dominate the adsorption from aqueous solutions; the characteristics of the most important hydrogen bonds and heats of hydration are reported. Possible influences on the adsorption isotherm of acid-base reactions involving the adsorbate are discussed. The results suggest that flutriafol probably does not penetrate the interlayer spacing of K+-montmorillonite in the conditions studied, but interacts only with the edge sites with an affinity similar to that measured for K+-kaolinite.