Heterogeneous Nucleation of Butanol on NaCl: A Computational Study of Temperature, Humidity, Seed Charge, and Seed Size Effects

Using a combination of quantum chemistry and cluster size distribution dynamics, we study the heterogeneous nucleation n-butanol water onto sodium chloride (NaCl)10 seeds at different butanol saturation ratios relative humidities. We also investigate how is affected by seed through comparing (NaCl)5, (NaCl)10, (NaCl)25 electrical charge (Na10Cl9)+, (Na9Cl10)− seeds. Butanol common working fluid for condensation particle counters used in atmospheric aerosol studies, NaCl are frequently calibration purposes as model systems, example, sea spray aerosol. In general, our simulations reproduce experimentally observed trends NaCl–BuOH–H2O system, such increase rate with humidity temperature (at constant supersaturation butanol). Our results provide molecular-level insights into vapor–seed interactions driving first steps process. The main purpose this work to show that theoretical studies can molecular understanding initial it possible find cost-effective yet accurate-enough combinations methods configurational sampling energy evaluation successfully multicomponent systems. future, anticipate be extended chemically more complex