Molecular dynamics simulation on evaporation of water and aqueous droplets in the presence of electric field

Molecular Dynamics Simulations on Coalescence and Non-coalescence of Conducting Droplets

“…4, the coalescing droplet would also be elongated to be a spindle shape at E>E c . Although the interaction between water molecules in the spindle droplet is found to be very weak in our previous work [22], the comparison of Figs. 4(c) and 8(b) demonstrates that the deformation is not the primary reason for the partial coalescence and bounce of the two conducting droplets.…”

“…The interaction and simulation parameters are available in our previous simulations [21][22][23]. The particle-particle particle-mesh (PPPM) method [24] with a real space cutoff of 10 Ǻ, a splitting parameter of 0.207 Ǻ -1 , a grid of 144×72×72 mesh points and a fifth-order interpolation is used to calculate the electrostatic potential.…”

“…As can be seen in Figs. 4(c) (t=185 ps) and 4(e) (t=-3 ps), several ions evaporate and detach from the droplet (ion evaporation) because the ions are accelerated by the strong electrostatic force, and some water molecules in the droplet move together with the evaporated ions due to the hydration effect [21][22][23]. The ion evaporation has been used in the technique of electrospray ionization for producing intact ions [25].…”

Electro-coalescence of two charged droplets under constant and pulsed DC electric fields

“…5b). However, the directional arrangement is destroyed in the vicinity of K + and Cl À , where oxygen atoms are closer to K + and hydrogen atoms closer to Cl À due to ions hydration [27]. As shown in Fig.…”

“…The interaction and simulation parameters are available in our previous simulations [26,27]. Lennard-Jones interaction is truncated at a distance of 10 Å. Electrostatic interaction is calculated using the particle-particle particle-mesh (PPPM) method [28] with a relative error of 10 À4 .…”