Monte Carlo simulations of <i>n</i>‑butane and <i>n</i>‑octane adsorbed onto graphite and a molecular model of activated carbon

In this work we report results of Monte Carlo simulations of n-butane and n-octane adsorbed onto graphite and a molecular model of activated carbon, with the aim to provide simplified models that will allow the study of these kind of systems with lower computational and time costs. A combination of...

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Autores principales: Farías Hermosilla, María Estefanía, Pérez Chávez, Néstor Ariel, Albesa, Alberto Gustavo
Formato: Articulo
Lenguaje:Inglés
Publicado: 2019
Materias:
Química
Coarse grain models
Graphite
Activated carbon
Alkanes
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/125876
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-125876
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Coarse grain models
Graphite
Activated carbon
Alkanes
spellingShingle Química
Coarse grain models
Graphite
Activated carbon
Alkanes
Farías Hermosilla, María Estefanía
Pérez Chávez, Néstor Ariel
Albesa, Alberto Gustavo
Monte Carlo simulations of <i>n</i>‑butane and <i>n</i>‑octane adsorbed onto graphite and a molecular model of activated carbon
topic_facet Química
Coarse grain models
Graphite
Activated carbon
Alkanes
description In this work we report results of Monte Carlo simulations of n-butane and n-octane adsorbed onto graphite and a molecular model of activated carbon, with the aim to provide simplified models that will allow the study of these kind of systems with lower computational and time costs. A combination of Coarse Grain models (CG) and Monte Carlo simulations (MC) were used. Adsorbates were reduced from four atoms to one pseudoatom and the adsorbent carbons from two atoms to one pseudoatom. We compare the results between atomistic models results and CG models for n-alkanes (single and mixture) adsorption on carbon surfaces, and we took into account the isosteric heat too. The simulation results showed an excellent agreement with the atomistic model for n-alkanes adsorption on graphite, using the CG model. However, for the activated carbons studied there is no longer such a good agreement between atomistic models and coarse-grained models.
format Articulo
Articulo
author Farías Hermosilla, María Estefanía
Pérez Chávez, Néstor Ariel
Albesa, Alberto Gustavo
author_facet Farías Hermosilla, María Estefanía
Pérez Chávez, Néstor Ariel
Albesa, Alberto Gustavo
author_sort Farías Hermosilla, María Estefanía
title Monte Carlo simulations of <i>n</i>‑butane and <i>n</i>‑octane adsorbed onto graphite and a molecular model of activated carbon
title_short Monte Carlo simulations of <i>n</i>‑butane and <i>n</i>‑octane adsorbed onto graphite and a molecular model of activated carbon
title_full Monte Carlo simulations of <i>n</i>‑butane and <i>n</i>‑octane adsorbed onto graphite and a molecular model of activated carbon
title_fullStr Monte Carlo simulations of <i>n</i>‑butane and <i>n</i>‑octane adsorbed onto graphite and a molecular model of activated carbon
title_full_unstemmed Monte Carlo simulations of <i>n</i>‑butane and <i>n</i>‑octane adsorbed onto graphite and a molecular model of activated carbon
title_sort monte carlo simulations of <i>n</i>‑butane and <i>n</i>‑octane adsorbed onto graphite and a molecular model of activated carbon
publishDate 2019
url http://sedici.unlp.edu.ar/handle/10915/125876
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