Despite kerogen's importance as the organic backbone for hydrocarbon production from source rocks such as gas shale, the interplay between kerogen's chemistry, morphology and mechanics remains unexplored. As the environmental impact of shale gas rises, identifying functional relations between its geochemical, transport, elastic and fracture properties from realistic molecular models of kerogens becomes all the more important. Here, by using a hybrid experimental-simulation method, we propose a panel of realistic molecular models of mature and immature kerogens that provide a detailed picture of kerogen's nanostructure without considering the presence of clays and other minerals in shales. We probe the models' strengths and limitations, and show that they predict essential features amenable to experimental validation, including pore distribution, vibrational density of states and stiffness. We also show that kerogen's maturation, which manifests itself as an increase in the sp(2)/sp(3) hybridization ratio, entails a crossover from plastic-to-brittle rupture mechanisms.

Realistic molecular model of kerogen's nanostructure

This review focuses on important stability issues facing amine-functionalized CO2 adsorbents, including amine-grafted and amine-impregnated silicas, zeolites, metal–organic frameworks and carbons. During the past couple of decades, major advances were achieved in understanding and improving the performance of such materials, particularly in terms of CO2 adsorptive properties such as adsorption capacity, selectivity and kinetics. Nonetheless, to pave the way toward commercialization of adsorption-based CO2 capture technologies, in addition to other attributes, adsorbent materials should be stable over many thousands of adsorption–desorption cycles. Adsorbent stability, which is of utmost importance as it determines adsorbent lifetime and operational costs of CO2 capture, is a multifaceted issue involving thermal, hydrothermal, and chemical stability. Here we discuss the impact of the adsorbent physical and chemical properties, the feed gas composition and characteristics, and the adsorption–desorption operational parameters on the long-term stability of amine-functionalized CO2 adsorbents. We also review important insights associated with the underlying deactivation pathways of the adsorbents upon exposure to high temperature, oxygen, dry CO2, sulfur-containing compounds, nitrogen oxides, oxygen and steam. Finally, specific recommendations are provided to address outstanding stability issues.

Stability of amine-functionalized CO2 adsorbents: a multifaceted puzzle.

Although hydrocarbon production from unconventional reservoirs, the so-called shale gas, has exploded recently, reliable predictions of resource availability and extraction are missing because conventional tools fail to account for their ultra-low permeability and complexity. Here, we use molecular simulation and statistical mechanics to show that continuum description--Darcy's law--fails to predict transport in shales nanoporous matrix (kerogen). The non-Darcy behaviour arises from strong adsorption in kerogen and the breakdown of hydrodynamics at the nanoscale, which contradict the assumption of viscous flow. Despite this complexity, all permeances collapse on a master curve with an unexpected dependence on alkane length. We rationalize this non-hydrodynamic behaviour using a molecular description capturing the scaling of permeance with alkane length and density. These results, which stress the need for a change of paradigm from classical descriptions to nanofluidic transport, have implications for shale gas but more generally for transport in nanoporous media.

/pdf/subcontinuum-mass-transport-of-condensed-hydrocarbons-in-1kq6lhg7mf.pdf

Subcontinuum mass transport of condensed hydrocarbons in nanoporous media

https://cyberleninka.org/article/n/1459363.pdf

Solid amine sorbents for CO2 capture by chemical adsorption: A review

Multi-scale multi-dimensional microstructure imaging of oil shale pyrolysis using X-ray micro-tomography, automated ultra-high resolution SEM, MAPS Mineralogy and FIB-SEM

Molecular basket sorbents polyethylenimine–SBA-15 for CO2 capture from flue gas: Characterization and sorption properties

Disclosed herein are methods for extracting a kerogen-based product from subsurface shale formations. The methods utilize in-situ reaction of kerogen involving liquid phase chemistry at ambient temperatures at pressures for the subsurface shale formation. These methods rely on chemically modifying the shale-bound kerogen to render it mobile using metal particulate catalysts. In the methods disclosed herein a fluid comprising metal is provided to the subsurface shale formation comprising kerogen in an inorganic matrix. A reducing agent is provided to the subsurface shale formation. The kerogen is converted by contacting the kerogen with a metal particulate catalyst formed from the metal; and a mobile kerogen-based product is formed. At least a portion of the mobile kerogen-based product is recovered. The kerogen-derived product can be upgraded to provide commercial products.

Preparation and use of nano-catalysts for in-situ reaction with kerogen

Three-dimensional (3D) structural models of the Green River kerogen based on the two-dimensional (2D) structure proposed by Siskin were generated using a combination of ab initio and molecular mechanics calculations. Several initial monomer conformations were generated using the simulated annealing procedure, followed by minimization via quantum mechanical calculations. 13C solid state nuclear magnetic resonance (SSNMR) spectra and atomic pair distribution functions (PDFs) were calculated based on these 3D models and compared to experimental results obtained on a Green River kerogen sample. The results show reasonably good agreement between calculated and experimental results, showing that this type of 3D modeling can be of value in the evaluation of 2D models. Moreover, this paper establishes a general methodology to develop 3D models for any existing or future 2D model of kerogens.

Three-Dimensional Structure of the Siskin Green River Oil Shale Kerogen Model: A Comparison between Calculated and Observed Properties

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Molecular basket sorbents polyethylenimine–SBA-15 for CO2 capture from flue gas: Characterization and sorption properties

Preparation and use of nano-catalysts for in-situ reaction with kerogen

Three-Dimensional Structure of the Siskin Green River Oil Shale Kerogen Model: A Comparison between Calculated and Observed Properties