Cuán A. – TechConnect Briefs

Study of the photocatalytic oxidation mechanism of 1,3-dihydroxyanthraquinone using DFT methodology

Cortés-Romero C.M., Cuán A., Solís H., Universidad Autónoma de Querétaro, MX

Chemical degradation of organic pollutants present not only in water but also in air and earth, has become the target of industrial and academic groups due to the negative impact that they have to the [...]

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 [...]

Electronic Properties and Transitions States involved in the Pyrrole Oligomerization

Cuán A., Cortés-Romero C.M., Ramírez-Silva M.T., Romero-Romo M.A., Palomar-Pardavé M.E., Metropolitan Autonomous University- Azcapotzalco, MX

The electrochemical pyrrole polymerization mechanism at initial stages is theoretically studied through sequential monomer units coupling to obtain 2 to 9 oligomer formation. The transitions states involved in the initial stages give the sequential growing [...]

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 [...]