Modeling and simulation of the adsorption and storage of hydrogen in calcite rock oil fields
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ORIGINAL PAPER
Modeling and simulation of the adsorption and storage of hydrogen in calcite rock oil fields Ernesto López-Chávez 1 & Alberto Garcia-Quiroz 1 & Yesica A. Peña-Castañeda 1 & Jose A. I. Diaz-Gongora 2 & Fray de Landa Castillo-Alvarado 3 & Williams Ramirez Carbellido 3 Received: 27 April 2020 / Accepted: 30 July 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Due to the thermodynamic conditions prevailing at very shallow depths of calcite stone oil fields, molecular hydrogen has been reported to be released from hydrocarbon or heavy oil located on the surface of the calcite stone. Since this region is physically inaccessible, there is a need to realize modeling and simulation of the hydrogen adsorption and storage process under reservoir conditions. Motivated by the previous problem, in this work, based on recent reports of hydrogen production from oil fields, we present a theoretical methodology to describe the process of hydrogen adsorption on naturally fractured and carbonated (limestone (CaCO3)) reservoirs and to quantify their storage capacity. Firstly, the calcite rock model was optimized inside a simulation cell containing a vacuum layer, for which energy optimization techniques based on density functional theory were used. Subsequently, using ab initio methods also based on DFT, calcite rock was characterized obtaining structural, electronic, vibrational, thermodynamic properties, and Mulliken population analysis of CaCO3. Finally, molecular dynamics simulations were performed in order to simulate the adsorption process and obtain percentages of hydrogen adsorption on (110) surface of the (2 × 2) CaCO3 supercell, for N = 3, 5, 10 hydrogen molecules. The molecular dynamics simulations showed that the surface of CaCO3 rock has hydrogen capacity of only 0.42 mass %. Keywords Hydrogen adsorption . Storage of hydrogen . Oil reservoir . Atomic simulations . Limestone rock
Introduction For some years, special attention has been paid to the production of hydrogen since the hydrogen energy is an important key solution to tackle the global temperature rise and the reduction of proven hydrocarbon reserves throughout the planet.
* Ernesto López-Chávez [email protected]; [email protected] 1
Universidad Autónoma de la Ciudad de México, Fray Servando Teresa de Mier 92, Col. Obrera, Alcaldía Cuauhtémoc, C. P. 06080 Mexico City, Mexico
2
Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada del Instituto Politécnico Nacional, Unidad Legaria, Calzada Legaria No. 694, Col. Irrigación, Alcaldía Miguel Hidalgo, C. P. 11500 Mexico City, Mexico
3
Escuela Superior de Fìsica y Matemáticas del Instituto Politécnico Nacional, Edificio 9 de la Unidad Profesional Adolfo López Mateos, Col. Lindavista, Alcaldía Gustavo A. Madero, C. P. 07738 Mexico City, Mexico
In order for hydrogen technology to become popular and to become a development lever for different nations, it is necessary to improve the methods of hydrogen production and storage, in addition to developing
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