Estudo teórico das propriedades geométricas do acetato de sódio no vácuo e hidratado usando a dinâmica molecular de Car-parrinello

Abstract

Sodium acetate is a colorless crystalline salt CH3COONa molecular formula. It is referred to in anhydrous forms or tri hydrated. Both are soluble in water. It has great importance in the food, pharmaceutical and textile industries. It uses molecular dynamics model of Car-Parrinello (CPMD) in the calculations with Quantum ESPRESSO package. The use of CPMD procedure aims to solve simultaneously the equations of motion for the nuclear coordinates as to the orbital Kohn-Sham, which describe the electronic states of the system. In practice, the computing procedure starts with an initial default minimizing Khon-Sham orbital and after the convergence of orbital, the fictitious orbital dynamics of the system keeps wave function near the surface of Born-Oppenheimer for each new configuration ionic. With dynamic calculations, there was an adiabatic separation between the levels of ion energy and electronics. It was made a geometrical analysis of the bonds and angles in atomic interactions and comparisons of the results with the literature and found excellent agreement. The results of molecular dynamics simulation of the Car-Parrinello in sodium acetate aqueous solution in the study show that hydration alters the geometric parameters of this salt.