Structural analysis of molecular materials using the pair distribution function

MW Terban, SJL Billinge - Chemical Reviews, 2021 - ACS Publications
This is a review of atomic pair distribution function (PDF) analysis as applied to the study of
molecular materials. The PDF method is a powerful approach to study short-and …

Transport of shale gas in microporous/nanoporous media: molecular to pore-scale simulations

H Yu, HY Xu, JC Fan, YB Zhu, FC Wang, HA Wu - Energy & Fuels, 2020 - ACS Publications
As the typical unconventional reservoir, shale gas is believed to be the most promising
alternative for the conventional resources in future energy patterns, attracting more and …

Comprehensive review: Study on heating rate characteristics and coupling simulation of oil shale pyrolysis

S Yang, H Wang, J Zheng, Y Pan, C Ji - Journal of Analytical and Applied …, 2023 - Elsevier
As an unconventional petroleum and gas resource, petroliferous shale pyrolysis can obtain
oil-retaining property-shale fuel similar to crude oil that can replace natural gas …

Realistic molecular model of kerogen's nanostructure

C Bousige, CM Ghimbeu, C Vix-Guterl… - Nature materials, 2016 - nature.com
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 …

[HTML][HTML] Multi-scale multi-dimensional microstructure imaging of oil shale pyrolysis using X-ray micro-tomography, automated ultra-high resolution SEM, MAPS …

T Saif, Q Lin, AR Butcher, B Bijeljic, MJ Blunt - Applied energy, 2017 - Elsevier
The complexity of unconventional rock systems is expressed both in the compositional
variance of the microstructure and the extensive heterogeneity of the pore space. Visualizing …

Subcontinuum mass transport of condensed hydrocarbons in nanoporous media

K Falk, B Coasne, R Pellenq, FJ Ulm… - Nature communications, 2015 - nature.com
Although hydrocarbon production from unconventional reservoirs, the so-called shale gas,
has exploded recently, reliable predictions of resource availability and extraction are …

Adsorption of methane in organic-rich shale nanopores: An experimental and molecular simulation study

J Xiong, X Liu, L Liang, Q Zeng - Fuel, 2017 - Elsevier
In this article, the adsorption behaviors of methane on organic-rich shales were investigated
through experimental and molecular simulation. The results showed that the methane …

Molecular simulation of bulk organic matter in type II shales in the middle of the oil formation window

J Collell, P Ungerer, G Galliero, M Yiannourakou… - Energy & …, 2014 - ACS Publications
In this work, we use molecular simulations to determine the structural and physical
properties of the organic matter present in type II shales in the middle of the oil generation …

Insight into the macromolecular structural differences between hard coal and deformed soft coal

X Liu, D Song, X He, B Nie, L Wang - Fuel, 2019 - Elsevier
Coalification and tectonic deformation have significant influence on the macromolecular
structure of coal. In this paper, Fourier transform infrared (FTIR) spectral and X-ray …

Activated desorption at heterogeneous interfaces and long-time kinetics of hydrocarbon recovery from nanoporous media

T Lee, L Bocquet, B Coasne - Nature communications, 2016 - nature.com
Hydrocarbon recovery from unconventional reservoirs (shale gas) is debated due to its
environmental impact and uncertainties on its predictability. But a lack of scientific …