Listar por tema "Density functional theory (DFT)"
Mostrando ítems 1-3 de 3
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Dimethylformamide Impurities as Propylene Polymerization Inhibito
(Cartagena de IndiasCampus Tecnológico, 2023-09-18)This research study examined how the use of dimethylformamide (DMF) as an inhibitor af fects the propylene polymerization process when using a Ziegler–Natta catalyst. Several experiments were carried out using TiCl4/MgCl2 ... -
Experimental–Density Functional Theory (DFT) Study of the Inhibitory Effect of Furan Residues in the Ziegler–Natta Catalyst during Polypropylene Synthesis
(Cartagena de IndiasCampus Tecnológico, 2023-09-21)In this experimental–theoretical study, the effect of furan on Ziegler–Natta catalyst produc tivity, melt flow index (MFI), and mechanical properties of polypropylene were investigated. Through the analysis of the global ... -
Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations
(Cartagena de Indias, 2021-02-24)A new set of compounds based on N- and S-heterocycles were investigated through Density Functional Theory (DFT) for their use as liquid organic hydrogen carriers (LOHCs). The hydrogenated forms of these compounds could ...
Universidad Tecnológica de Bolívar - 2017 Institución de Educación Superior sujeta a inspección y vigilancia por el Ministerio de Educación Nacional. Resolución No 961 del 26 de octubre de 1970 a través de la cual la Gobernación de Bolívar otorga la Personería Jurídica a la Universidad Tecnológica de Bolívar.