表面活性剂界面化学实验改进:实验与模拟融合的综合设计

Experimental Improvement of Surfactant Interface Chemistry:An Integrated Design for the Fusion of Experiment and Simulation

本实验聚焦化学领域科技前沿,关注智慧教学发展,将计算化学相关理念及方法融入传统实验,对数据分析和体系可视化进行了改进。利用Packmol软件构建与实验体系相符的模型,用Gromacs软件计算分析各体系中表面活性剂的倾斜角、回转半径、径向分布函数、氢键及溶剂可及表面积等数据,从微观层面研究吸附特性。本综合实验能够使学生从原子尺度认识表面活性剂的吸附和乳化过程的微观变化,激发学生学习兴趣,提升了学生的软件应用能力及空间想象能力,丰富物理化学实验有关界面化学实验的课程设计。

This experiment focused on the forefront and technology in chemistry,paid attention to the development of intelligent teaching,integrated computational chemistry concepts and methods into traditional experiments,and improved data analysis.Packmol was used to build models consistent with the experiment.Gromacs was used to calculate and analyze the tilt angle,rotation radius,radial distribution function,hydrogen bond and solvent-accessible surface area to study the adsorption characteristics from the microscopic level.This comprehensive experiment could enable students to understand the microstructure changes in the adsorption and emulsification process of surfactants from the atomic scale,stimulate students’interest in learning,improve their software application and spatial imagination ability,and enrich the course design of physical chemistry experiments related to interface chemistry experiments.