Electric field as a crystallization switch of heterogeneous ice formation

Abstract

Abstract Using molecular dynamics simulations, we investigated the effect of external electric field on ice formation with the present of a substrate surface. It turns out that the electric field can affect the ice formation on substrate surface by altering the dipole orientation of interfacial water molecules (IWs): a crossover from inhibiting to promoting ice formation with the increase of electric field strength. According to the influence of the electric field on ice formation, the electric field strength range of 0.0 V nm−1–7.0 V nm−1 can be divided into three regions. In the region I and region III, there are both ice formation on the substrate surface. While, the behavior of IWs in the region I and region III are distinguished, including the arrangements of oxygen atoms and the dipole orientation distribution. In region II, ice formation does not occur in the system within 5 × 200 ns simulations. The IWs show a disorder structure, preventing the ice formation process on substrate. The interfacial water molecular orientation distribution and two-dimensional free energy landscape reveals that the electric field can alter the dipole orientation of the interfacial water and lead a free energy barrier, making the ice formation process harder. Our result demonstrates the external electric field can regulate the behavior of IWs, and further affect the ice formation process. The external electric field act as a crystallization switch of ice formation on substrate, shedding light into the studies on the control of ice crystallization.