Absorbing behavior of hydrogen sulfide on ethylenediamine during sour gas sweetening
Open Access
- 1 May 2020
- journal article
- research article
- Published by Sami Publishing Company in Eurasian Chemical Communications
- Vol. 2 (7), 776-784
- https://doi.org/10.33945/sami/ecc.2020.7.5
Abstract
This research study discussed the hydrogen sulfide (H2S) behavior during the absorption on ethylenediamine(2HNCH2CH2NH2) in the course of the sour gas sweetening process. For this purpose, the molecular dynamics simulation was conducted on methane, ethane, and hydrogen sulfide (as sour gas) and ethylenediamine for investigating the oil sweetening process. Quantum method of density-functional theory with B3LYP method and basis set 6-311(+)G** was also employed to calculate the charge. Simulation results revealed that, the ethylenediamine molecules could absorb the hydrogen sulfide molecule. Despite the six sites on the ethylenediamine, hydrogen sulfide molecules will interact just with two sites. It was also observed that each ethylenediamine molecule could absorb 3-7 hydrogen sulfide molecules, whereas hydrogen sulfide interacted only with two nitrogen sites. In addition to interaction with ethylenediamine, hydrogen sulfide molecules also interact with each other. This gives rise to the condition in which the number of hydrogen sulfide molecules acting with ethylenediamine would be more than two molecules. Investigating the behavior of the H2S molecules absorbed on nitrogen showed the unique interacting behavior of these molecules and nitrogen of ethylenediamine. H2S molecules are absorbed by nitrogen through one of its hydrogen molecules. However, it was observed that the two hydrogen atoms exchange their places with each other, and nitrogen will interact by another H atom of H2S. At some steps of simulation, the hydrogen absorbed on one of the nitrogen atoms of ethylenediamine, will immigrate to the other nitrogen atom of ethylenediamine molecule and interact with that nitrogen.Keywords
This publication has 15 references indexed in Scilit:
- A reactive molecular dynamics simulation study of methane oxidation assisted by platinum/graphene-based catalystsProceedings of the Combustion Institute, 2019
- Interfacial control in perfluoropolymer mixed matrix membranes for natural gas sweeteningJournal of Industrial and Engineering Chemistry, 2018
- Chemical, computational and functional insights into the chemical stability of the Hedgehog pathway inhibitor GANT61Journal of Enzyme Inhibition and Medicinal Chemistry, 2018
- Molecular dynamics simulations on the effect of size and shape on the interactions between negative Au18(SR)14, Au102(SR)44 and Au144(SR)60 nanoparticles in physiological salineColloids and Surfaces A: Physicochemical and Engineering Aspects, 2016
- Interactions of water with the nonionic surfactant polyoxyethylene glycol alkyl ethers studied by phase-sensitive sum frequency generation and molecular dynamics simulationSurface Science, 2016
- A Close-up of the Effect of Iron Oxide Type on the Interfacial Interaction between Epoxy and Carbon Steel: Combined Molecular Dynamics Simulations and Quantum MechanicsThe Journal of Physical Chemistry C, 2016
- Molecular dynamics simulations of interfacial interactions between small nanoparticles during diffusion-limited aggregationApplied Surface Science, 2015
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulationsComputer Physics Communications, 2010
- Optimization of membrane unit for removing carbon dioxide from natural gasJournal of Membrane Science, 2006
- Fast Parallel Algorithms for Short-Range Molecular DynamicsJournal of Computational Physics, 1995