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Mostrando ítems 1-3 de 3

Computational study of heterogeneous catalytic systems. Kinetic and structural insights from Density Functional Theory

Millan Cabrera, Reisel (Universitat Politècnica de València, 2021-02-19)

[ES] En este trabajo estudiamos dos reacciones catalíticas relevantes para la industria y la localización del anión fluoruro en la zeolita RTH, sintetizada en medio fluoruro. El capítulo 3 es el primer capítulo de resultados, ...
Influence of Zeolite Surface in the Sorption of Methane from Molecular Dynamics

Combariza Montañez, Aldo Fabrizzio; Sastre Navarro, German Ignacio (2011-06-23)

We report results of molecular dynamics simulations on the transient and equilibrium surface adsorption of methane in a model Si-LTA zeolite structure with explicit silanol terminal groups. Using probability occupancy ...
Nanoparticle-induced rectification in a single cylindrical nanopore: Net currents from zero time-average potentials

Ali, Mubarak; Ramirez Hoyos, Patricio; Nasir, Saima; Nguyen, Quoc-Hung; Ensinger, Wolfgang; Mafé, Salvador (American Institute of Physics (AIP), 2014-01-27)

Rectification in nanopores is usually achieved by a fixed asymmetry in the pore geometry and charge distribution. We show here that nanoparticle blocking of a cylindrical pore induces rectifying properties that can support ...

Mostrando ítems 1-3 de 3