Effect of DMSO and Triacetin Solvents on Polyvinylidene Fluoride Polymorphs: Molecular Dynamics Simulations

Abstract

In this article, molecular dynamics simulations are performed to investigate the interaction between polyvinylidene fluoride (PVDF) polymorphs (β phase has more properties compared with α, such as polarity, higher mechanical strength, and piezoelectric, ferroelectric, and pyroelectric properties), and two solvents, dimethyl sulfoxide (DMSO) and glyceryl triacetate (GTA). Pure solvent boxes are built using two force fields (Compass and Dreiding) to study the stabilization of their density and solubility, which are used with the PVDF surfaces (for each solvent, computations are performed using two surfaces α and β). According to the radial distribution function results, DMSO shows a stronger interaction with two PVDF phases, allowing it to orient chains from the α phase to the β phase, while GTA exhibits a weaker interaction due to specific hydrogen bonds. These findings are confirmed by the experiment, where the fraction F (β) reaches 62% when using DMSO, while it is 36% when using GTA.