화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.115, No.18, 4657-4664, 2011
Effect of Formic Acid Addition on Water Cluster Stability and Structure
Computational chemistry simulations were performed to determine the effect that the addition of a single formic acid molecule has on the structure and stability of protonated water clusters. Previous experimental studies showed that addition of formic acid to protonated pure water results in higher intensities of large-sized clusters when compared to pure water and methanol water mixed clusters. For larger, protonated dusters, molecular dynamics simulations were performed on H+(H2O)(n), H+-(H2O)(n)CH3OH, and H+(H2O)(n)CHOOH clusters, 19-28 molecules in size, using a reactive force field (ReaxFF). Based on these computations, formic acid water dusters were found to have significantly higher binding energies per molecule. Addition of formic acid to a water duster was found to alter the structure of the hydrogen-bonding network, creating selective sites within the duster, enabling the formation of new hydrogen bonds, and increasing both the stability of the duster and its rate of growth.