Can electric fields drive chemistry for an aqueous microdroplet?

Reaction rates of common organic reactions have been reported to increase by one to six orders of magnitude in aqueous microdroplets compared to bulk solution, but the reasons for the rate acceleration are poorly understood. Using a coarse-grained electron model that describes structural organization and electron densities for water droplets without the expense of ab initio methods, we investigate the electric field distributions at the air-water interface to understand the origin of surface reactivity. We find that electric field alignments along free O-H bonds at the surface are ~16 MV/cm larger on average than that found for O-H bonds in the interior of the water droplet. Furthermore, electric field…

• UD
  U.S. Department of Energy

  Awards: -AC02-05CH11231, Contract No. DE-AC02-05CH11231, 05CH11231, No. DE-AC02-05CH11231, AC02-05CH11231, DE-AC02, DE-AC02-05CH11231, DE-AC02-
• NE
  National Energy Research Scientific Computing Center

  Awards: 05CH11231, AC02-05CH11231, Contract No. DE-AC02-05CH11231
• OO
  Office of Science

  Awards: AC02-05CH11231, -AC02-05CH11231, DE-AC02, No. DE-AC02-05CH11231, Contract No. DE-AC02-05CH11231
• MU
  Multidisciplinary University Research Initiative

  Award: FA9550-21-1-0170
• BE
  Basic Energy Sciences

  Awards: DE-AC02, AC02-05CH11231, Contract No. DE-AC02-05CH11231, DE-AC02-05CH11231, No. DE-AC02-05CH11231, -AC02-05CH11231
• AF
  Air Force Office of Scientific Research

  Awards: FA9550-, FA9550-21-1-0170, DE-AC02-05CH11231, -21-1-, FA9550