dor_id: 4107166

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100.1.#.a: Lara Peña, M.; Domínguez, H.

524.#.#.a: Lara Peña, M., et al. (2016). A computational model of an Einstein-Solid model to study gas sorption in solid surfaces: effects on the solid wall structure. Revista Mexicana de Física; Vol 62, No 6 Nov-Dec: 510-0. Recuperado de https://repositorio.unam.mx/contenidos/4107166

245.1.0.a: A computational model of an Einstein-Solid model to study gas sorption in solid surfaces: effects on the solid wall structure

502.#.#.c: Universidad Nacional Autónoma de México

561.1.#.a: Facultad de Ciencias, UNAM

264.#.0.c: 2016

264.#.1.c: 2016-01-01

653.#.#.a: Surface structure; reactive simulations; absorption, adsorption; chemical reaction

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041.#.7.h: eng

520.3.#.a: Sorption of carbon dioxide (CO2) on solid surfaces is studied by a Reactive Monte Carlo (RxMC) method. A simple model of the\linebreak A+B \rightleftharpoons C reaction is used to mimic the experimental reactions CO2 + Li2O \rightleftharpoons Li2CO3. Two different solid surfaces were constructed to study sorption of the gas, a face centered cubic (FCC) and a disordered walls. In each case the solids were composed of particles with two different models, the first one consisted of rigid particles and the second model considered particles which were allowed to vibrate inside the solid with a given spring constant, i.e. a solid of Einstein. Density profiles analysis showed that not only physisorption but also chemisorption was observed. Comparisons of gas absorption of the two walls with a cubic simple solid structure, reported previously, were carried out and it was observed that the disordered and the cubic simple walls present similar values. However, the FCC walls produced higher absorption than the others, in particular at low temperatures.

773.1.#.t: Revista Mexicana de Física; Vol 62, No 6 Nov-Dec (2016): 510-0

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Artículo

A computational model of an Einstein-Solid model to study gas sorption in solid surfaces: effects on the solid wall structure

Lara Peña, M.; Domínguez, H.

Facultad de Ciencias, UNAM, publicado en Revista Mexicana de Física, y cosechado de Revistas UNAM

Licencia de uso

Procedencia del contenido

Entidad o dependencia
Facultad de Ciencias, UNAM
Revista
Repositorio
Contacto
Revistas UNAM. Dirección General de Publicaciones y Fomento Editorial, UNAM en revistas@unam.mx

Cita

Lara Peña, M., et al. (2016). A computational model of an Einstein-Solid model to study gas sorption in solid surfaces: effects on the solid wall structure. Revista Mexicana de Física; Vol 62, No 6 Nov-Dec: 510-0. Recuperado de https://repositorio.unam.mx/contenidos/4107166

Descripción del recurso

Autor(es)
Lara Peña, M.; Domínguez, H.
Tipo
Artículo de Investigación
Área del conocimiento
Físico Matemáticas y Ciencias de la Tierra
Título
A computational model of an Einstein-Solid model to study gas sorption in solid surfaces: effects on the solid wall structure
Fecha
2016-01-01
Resumen
Sorption of carbon dioxide (CO2) on solid surfaces is studied by a Reactive Monte Carlo (RxMC) method. A simple model of the\linebreak A+B \rightleftharpoons C reaction is used to mimic the experimental reactions CO2 + Li2O \rightleftharpoons Li2CO3. Two different solid surfaces were constructed to study sorption of the gas, a face centered cubic (FCC) and a disordered walls. In each case the solids were composed of particles with two different models, the first one consisted of rigid particles and the second model considered particles which were allowed to vibrate inside the solid with a given spring constant, i.e. a solid of Einstein. Density profiles analysis showed that not only physisorption but also chemisorption was observed. Comparisons of gas absorption of the two walls with a cubic simple solid structure, reported previously, were carried out and it was observed that the disordered and the cubic simple walls present similar values. However, the FCC walls produced higher absorption than the others, in particular at low temperatures.
Tema
Surface structure; reactive simulations; absorption, adsorption; chemical reaction
Idioma
eng
ISSN
2683-2224 (digital); 0035-001X (impresa)

Enlaces