用于溶剂化理论的三氟甲磺酸分子建模
化学物理
2009-09-25 v3
摘要
本文报道了关于三氟甲磺酸和水的理论计算，建立了对Nafion膜的结构、热力学和离子传输建模所必需的分子尺度信息。为表征侧链柔性与酸性质子的可及性，给出了碳-硫键和硫-氧（羟基）键转动的自由能。通过静电溶剂化，酸性质子转出磺酸氧平面的能垒被显著压平，能垒小于1 kcal/mol。酸-水质子交换的活化自由能约为4.7 kcal/mol。
引用
@article{arxiv.physics/9706028,
title = {Molecular Modeling of Trifluoromethanesulfonic Acid for Solvation Theory},
author = {Stephen J. Paddison and Lawrence R. Pratt and Thomas Zawodzinski and David W. Reagor},
journal= {arXiv preprint arXiv:physics/9706028},
year = {2009}
}
备注
Five pages (LaTeX) and four figures. Thirteenth Symposium on Thermophysical Properties, NIST, Boulder, CO USA, June 22 - 27, 1997. Submitted to Fluid Phase Equilibrium