Monte Carlo Simulation of Formic Acid Dimerization in a Carbon Dioxide Solvent

摘要: Monte Carlo simulations are used to quantify hydrogen bonding between formic acid molecules solvated in subcritical and supercritical carbon dioxide. We find that predominantly forms cyclic dimers at the conditions studied, contrast chainlike configurations observed neat liquid phase. Previous experimental measurements of dimerization constant confirmed present work, showing large shifts as two-phase system become supercritical. At conditions, is preferentially CO2 phase, where low. As approaches critical point, migrate toward gas enhanced. Above point mixture, completely a single allowing pressure-tunable dimerization. The results from these prompt future investigations more complex reactions ...