TY - JOUR
T1 - Modeling and simulation of the adsorption and storage of hydrogen in calcite rock oil fields
AU - López-Chávez, Ernesto
AU - Garcia-Quiroz, Alberto
AU - Peña-Castañeda, Yesica A.
AU - Diaz-Gongora, Jose A.I.
AU - de Landa Castillo-Alvarado, Fray
AU - Carbellido, Williams Ramirez
N1 - Publisher Copyright:
© 2020, Springer-Verlag GmbH Germany, part of Springer Nature.
PY - 2020/9/1
Y1 - 2020/9/1
N2 - 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 %.
AB - 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 %.
KW - Atomic simulations
KW - Hydrogen adsorption
KW - Limestone rock
KW - Oil reservoir
KW - Storage of hydrogen
UR - http://www.scopus.com/inward/record.url?scp=85089730997&partnerID=8YFLogxK
U2 - 10.1007/s00894-020-04494-2
DO - 10.1007/s00894-020-04494-2
M3 - Artículo
C2 - 32829461
AN - SCOPUS:85089730997
SN - 1610-2940
VL - 26
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
IS - 9
M1 - 248
ER -