General Objective: Strengthening of the computer laboratory for the calculation of material properties and expansion of the UTPL-EPN-UNACH-USFQ scientific collaboration network created within the framework of the 2nd CEPRA call.
Specific objectives:
- Acquire and incorporate new nodes for the computer laboratory cluster for the calculation of properties of materials at the quantum-mechanical level that is located at the UTPL and that is available to researchers from the EPN, UNACH and USFQ for the development of theoretical studies. .
- Integrate ESPOCH researchers as members of the UTPL-EPN-UNACH-USFQ scientific collaboration network that was created with the support of CEDIA delivered within the framework of the 2nd CEPRA call.
- Incorporate new research projects that contemplate the quantum-mechanical simulation of nanosystems and that require the computational resources available in the computer laboratory cluster for the calculation of material properties.
- Disseminate in Ecuador the importance of theoretical studies of materials in frontier research and the development of high-impact scientific projects in fields such as nanotechnology and materials science; by organizing scientific computing workshops.
- Organize a nanotechnology seminar with the participation of international and national scientists in which a part will be dedicated to the quantum-mechanical modeling of nanosystems where the results of the projects carried out in the computer laboratory for the calculation of UTPL material properties.
- Train undergraduate students in science and engineering as young scientists through their participation in all phases of theoretical research projects that are developed in the computer lab. Through this, it is intended to promote the generation of knowledge in Ecuador and achieve its scientific development.
- Make the most of the communication and connection potential offered by the CEDIA Network to facilitate the joint work of the researchers participating in the scientific collaboration network.
Participants:
- USFQ: Ph.D Javier Torres
- UTPL: Ph.D Silvia González
- M.Sc. Robert Hunt
Project status: Finished
Project website: https://www.utpl.edu.ec/getnano
Publications Presented During the Execution of the Project
local
Robert Cazar, “Optimization of a UV-Visible Spectrophotometer Response Using a Fractional Factorial”, Design Advances, 2011, Vol. 3, No. 2, Pgs.
A1-A4 Diego Jijón and César Costa Vera, ¨Quantification of metal cations in water with LIBS by deposition on a steel surface scratched with HB pencil¨ Advances, 2011, Vol. 3, No. 2, Pages.
A14-A21 Dennis Cazar Ramírez, Marco Villa, ¨Implementing a Quadrature NMR Spectrometer based on a passive RC splitter-combiner network¨, Advances, 2011, Vol. 3, No. 2, Pages.
A22-A29 Andrés S. Urbina, Andrea A. Saltos, F. Javier Torres, ¨B3LYP computational study of the interaction of molecular hydrogen [H2] with rccc R- Pyg[4]arenes [R = methyl, fluorine] functionalized with Li+ ¨ Advances, 2011, Vol. 3, No. 2, Pages.
A30-A34 Miguel Angel Méndez, Andrea C. Montero, ¨G-quadruple DNA: initial characterization of the mechanisms of oligomer formation by molecular mechanics¨ Avances, 2011, Vol. 3, No. 2, Pags.
A35-A45 María Emilia Dueñas, Sebastián Manzano, Vanessa Jiménez, Cesar Zambrano, Cristian Santacruz, César Costa Vera ¨Characterization by MALDI Mass Spectrometry of Cucurbit[n]uriles (n = 6,7,8)¨ Advances, 2011, Vol 3, No. 2, Pgs.
A50-A55 J. Cuesta, L. Basile, S. González, ¨DFT study of the effect in surface energy of metallic overlayers in semiconductors¨, Avances, 2012, Vol. 4, No. 1, Pages. A1-A5
international
Marcos Becerra, Víctor Posligua, and Eduardo V. Ludeña, Non-Born–Oppenheimer Nuclear and Electronic Densities for a Hooke-Coulomb Model for a Four-Psection System¨, International Journal of Quantum Chemistry 2012, DOI: 10.1002/qua.24368
C.G.
Rodríguez , AS Urbina, FJ Torres, D. Cazar , EV Ludeña, ¨Non-Born–Oppenheimer nuclear and electronic densities for a three-psection Hooke– Coulomb model¨ Computational and Theoretical Chemistry 1018 (2013) 26–34 Sebastián Manzano, Cesar H. Zambrano, Miguel Angel Méndez, Eric E. Dueno, Robert A. Cazar and F. Javier Torres ¨A theoretical study of the conformational preference of alkyl- and aryl – substituted pyrogallol[4]arenes and evidence of the accumulation of negative electrostatic potential within the cavity of their rccc conformers ¨ Molecular Simulation, 2013 http://www.tandfonline.com/doi/abs/10.1080/08927022.2013.806806
Awarded budget: $30000
Articles:
- B3LYP computational study of the interaction of molecular hydrogen [H2] with rccc R- Pyg [4] arenes [R = methyl, fluorine] functionalized with Li+.
- G-quadruple DNA: initial characterization of the mechanisms of oligomer formation by molecular mechanics.
- A theoretical study of the conformational preference of alkyl- and aryl-substituted pyrogallol[4]arenes and evidence of the accumulation of negative electrostatic potential within the cavity of their rccc conformers.
- Characterization by MALDI Mass Spectrometry of Cucurbit[n]uriles (n = 6, 7.8)
