Ortíz E. – Page 2 – TechConnect Briefs

Density Functional Theory calculations of the ferroelectric poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers

Cuán A., Cortés-Romero C.M., Wang Q., Noreña L., Universidad Autonoma Metropolitana-Azcapotzalco, MX

The quantum mechanics calculations of the energetic and structures corresponding to the different structural conformations for the poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers show that the Tp conformation is energetically stabilized even with a chlorine [...]

Ozonolysis of Indigo: A ab initio study

Solís Correa H.E., Uc V., Universidad Autonoma Metropolitana-Azcapotzalco, MX

The theoretical investigation of the electronic structure calculations of the indigo have been performed with the system of programs Gaussian03, all geometries have been fully optimized with MP2 method using a 3-21G** basis set. These [...]

Study of the ferroelectric properties for PVDF using DFT Theory

Ortíz E., Cuán A., Badillo C., Wang Q., Noreña L., Universidad Autonoma Metropolitana-Azcapotzalco, MX

Polyvinylidene fluoride (PVDF) exhibits piezoelectricity effect. In this work, it is presented a theoretical study of some properties of this material which were calculated by Density Functional Theory (DFT). Among those properties are: polarizability, dipolar [...]