(131i) Effect of Electric Field on PEO/Water Mixture: Molecular Dynamics Simulation Approach

We investigate the effect of electric field on PEO/water mixture at various frequencies. Although it has been demonstrated as an energy efficient alternative to traditional heating processes, the details in molecular response have not been completely characterized by experimental methods. Therefore, we presented molecular level response of polyethylene oxide (PEO)/water mixture by controlling the external time-dependent electric field. In this study, we aimed at characterizing molecular responses to the electric field. For this, we constructed models for mixtures of PEO and water at various mixing ratio using equilibrium molecular dynamics (MD) simulation. Next, during non-equilibrium molecular dynamic simulation, we applied electric field to monitor the selective heating effect using various intensities and frequencies. Through the simulations, we found the temperature in the water and PEO was increased due to the electric field, and that various modes of molecular motions were involved in the selective heating. We also found the dielectric loss in the system by checking the delay in system dipole response with respect to the input electric field. From this study, we confirm that selective heating of complicated molecular systems can be investigated using MD simulation method.

NSC-614-4472 dated 04/2022

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