Exploring the use of zwitterionic liquids for hydrogen desorption and release from calcite rock oil reservoirs. A theoretical study.

• The simulation cell describes the physicochemical aspects of the hydrogen production. • The surface of calcite keeps hydrogen strongly bonded and the asphaltene helps to keep them in static equilibrium of forces. • The hydrogen is released from limestone rock surface by the asphaltene- zwitterionic liquids (ZL) system. A theoretical model is presented to describe the processes of release and desorption of molecular hydrogen from the depths of calcite rock oil fields via surfactants such as zwitterionic liquids. This model is based on molecular mechanics and dynamics, for which we built a supercell with a calcite crystalline unit cell in order to model the {1,0,4} surface and volume of the calcite rock; 42 H 2 molecules adsorbed and interacting strongly with the calcite surface stone were analyzed in this work; the effect of crude oil is simulated with an asphaltene macromolecule model. Finally, a branched geminal zwitterionic liquid (ZL) molecule is applied to initiate the process of hydrogen desorption and release. The aqueous medium of the oil field is simulated by the dielectric constant of water. The most stable molecules were obtained using forcite computational code. While the interaction energies were calculated by classical molecular mechanics using Dreiding force field. The dynamics of the H 2 desorption and release process from calcite rock of oil well is studied using the classical molecular dynamics. The purpose of the work is to theoretically demonstrate that ZL substances are capable of releasing and desorb hydrogen from the calcite surface in the depths of oil fields. The results indicate that ZL polar groups form cation-π interactions with the asphaltene benzene rings structure, and that, the carbonated chains of the former trap the latter to release molecular hydrogen. Finally, the aqueous medium desorbs hydrogen from the calcite surface and transports it to the surface of the oil field. [ABSTRACT FROM AUTHOR]