Simulación molecular de isotermas de adsorción para hidratos simples de metano y dióxido de carbono
F. Castillo-Borja y U.I. Bravo-Sánchez
Instituto Tecnológico de Aguascalientes, Departamento de Ingeniería Química, Av. López Mateos 1801 Ote, Fracc. Bona Gens, Aguascalientes, Ags, México, e-mail: floriannecb@gmail.com
Received 20 February 2015; ]]> accepted 20 November 2015
Resumen
En este trabajo se calcula el número de hidratación y la fracción de ocupación de los gases metano y dióxido de carbono en las cavidades de los hidratos simples tipo I. Los cálculos se obtuvieron utilizando simulaciones Monte Carlo. Los resultados se comparan con datos experimentales y los obtenidos aplicando la teoría de van der Waals y Platteeuw, la cual combina la termodinámica estadística con la teoría clásica de adsorción. Los números de hidratación calculados con ambas metodologías están dentro del rango de los valores experimentales para los dos hidratos. Para el hidrato de metano los resultados de las simulaciones Monte Carlo concuerdan en la tendencia observada con los calculados con la teoría de van der Waals y Platteeuw. En el caso del hidrato de dióxido de carbono la ocupación del gas en las cavidades del hidrato alcanza dos valores límite a diferentes presiones lo cual se puede deber a que se llenan primero las cavidades grandes y luego las cavidades más pequeñas al aumentar la presión.
Palabras clave: Monte Carlo gran canónico; clatratos; metano; dióxido de carbono.
Abstract
In this work the hydration number and fractional cage occupancy of simple methane and carbon dioxide sI clathrate hydrates are calculated by Monte Carlo simulations. The results are compared with experimental data and those obtained by applying the theory of van der Waals and Platteeuw, which combined statistical thermodynamics with the classical theory of adsorption. The hydration numbers estimated from both methodologies are within the range of experimental values for the two hydrates. The fractional cage occupancy obtained by Monte Carlo simulations for methane hydrate agrees on the trend with those calculated using the theory of van der Waals and Platteeuw. In the case of carbon dioxide hydrate, the occupation of cavities reaches two plateaus in pressure that may be due to that large cages are occupied first and then, when the pressure increases the small cages begin to be occupied.
Keywords: Grand canonical Monte Carlo; clathrate hydrates; methane; carbon dioxide.
PACS: 87.55.kh; 82.75.-z, 68.43.-h
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