Journal ArticleDOI
Realistic molecular model of kerogen's nanostructure
Colin Bousige,Camelia Matei Ghimbeu,Cathie Vix-Guterl,Andrew E. Pomerantz,Assiya Suleimenova,Gavin Vaughan,Gaston Garbarino,Mikhail Feygenson,Christoph Wildgruber,Franz-Josef Ulm,Roland J.-M. Pellenq,Roland J.-M. Pellenq,Roland J.-M. Pellenq,Benoit Coasne,Benoit Coasne +14 more
TLDR
A panel of realistic molecular models of mature and immature kerogens are proposed that provide a detailed picture of kerogen's nanostructure without considering the presence of clays and other minerals in shales and show that they predict essential features amenable to experimental validation.Abstract:
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.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Design and Mechanisms of Asymmetric Supercapacitors.
Yuanlong Shao,Maher F. El-Kady,Jingyu Sun,Yaogang Li,Qinghong Zhang,Meifang Zhu,Hongzhi Wang,Bruce Dunn,Richard B. Kaner +8 more
TL;DR: This review looks at the essential energy-storage mechanisms and performance evaluation criteria for asymmetric supercapacitors to understand the wide-ranging research conducted in this area and highlights several key scientific challenges.
Journal ArticleDOI
Efficient storage mechanisms for building better supercapacitors
Mathieu Salanne,Mathieu Salanne,Mathieu Salanne,Benjamin Rotenberg,Benjamin Rotenberg,Katsuhiko Naoi,Katsumi Kaneko,Pierre-Louis Taberna,Pierre-Louis Taberna,Clare P. Grey,Bruce Dunn,Patrice Simon,Patrice Simon,Patrice Simon +13 more
TL;DR: In this paper, the authors review recent progress, from both in situ experiments and advanced simulation techniques, in understanding the charge storage mechanism in carbon- and oxide-based supercapacitors.
Journal ArticleDOI
Application of organic petrography in North American shale petroleum systems: A review
Paul C. Hackley,Brian J. Cardott +1 more
TL;DR: In this article, a review of organic petrography applications in the North American shale plays through discussion of incident light photographic examples is presented. But, the work is limited to the use of high-resolution imaging techniques and in situ geochemical probing.
References
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Journal ArticleDOI
Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Book
Petroleum Formation and Occurrence
TL;DR: The early transformation of organic matter from organisms to geochemical fossils and Kerogen has been studied in the literature as mentioned in this paper, with a focus on the migration and accumulation of oil and gas.
Journal ArticleDOI
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
TL;DR: In this paper, a general all-atom force field for atomistic simulation of common organic molecules, inorganic small molecules, and polymers was developed using state-of-the-art ab initio and empirical parametrization techniques.
Journal ArticleDOI
ReaxFF: A Reactive Force Field for Hydrocarbons
TL;DR: In this paper, a force field for large-scale reactive chemical systems (1000s of atoms) is proposed. But the force field does not have Coulomb and Morse potentials to describe nonbond interactions between all atoms.