Changes in Type II Kerogen Density as a Function of Maturity:  Evidence from the Kimmeridge Clay Formation

Okiongbo, K. S.; Aplin, Andrew C.; Larter, Stephen R.

doi:10.1021/ef050194+

Cited by 221 publications

(100 citation statements)

References 18 publications

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“…The majority of the models give densities between 1.1 and 1.3 8 g cm -3 , values very close the commonly observed densities for type II kerogen 52 . PSDs are in 9 accordance with the experimental pores sizes of micropores, having diameters of a few Å.…”

Section: = Max{supporting

confidence: 82%

Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization

et al. 2017

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9Shale gas is an unconventional source of energy, which has attracted a lot of attention during the 10 last years. Kerogen is a prime constituent of shale formations and plays a crucial role in shale gas 11 technology. Significant experimental effort in the study of shales and kerogen has produced a 12 broad diversity of experimentally determined structural and thermodynamic properties even for 13 samples of the same well. Moreover, proposed methods reported in the literature for constructing 14 realistic bulk kerogen configurations have not been thoroughly investigated. One of the most 15 important characteristics of kerogens is their porosity due to its direct connection with their 16 transport properties and its potential as discriminating and classifying metric between samples. In 17 this study, Molecular Dynamics (MD) simulations are used to study the porosity of model 18 2 kerogens. The porosity is controlled effectively with systematic variation of the number and the 1 size of dummy LJ particles that are used during the construction of system's configuration. The 2 porosity of each sample is characterized with a newly proposed algorithm for analyzing the free 3 space of amorphous materials. It is found that with moderately sized configurations, it is possible 4 to construct percolated pores of interest in shale gas industry. 5

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Section: = Max{supporting

confidence: 82%

Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization

et al. 2017

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“…For type III OM, considering relatively evolved material with a HI as low as 50 mg HC/gC.org (Tissot and Welte, 1978), density is (massic volume 0.74 ) (Okiongbo et al, 2005). Pure carbon is considered as graphite, with a density at most (massic volume 0.45 ) (Roberts et al, 1990).…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Organic matter cracking: A source of fluid overpressure in subducting sediments

Raimbourg

Thiéry²,

Vacelet

et al. 2017

Tectonophysics

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“…The density of mature kerogen is known to be in the range 1.2 to 1.4 gÁcm À3 [61] which is a similar range to alginites, the macerals of coal of comparable composition to kerogen [62]. Molecular dynamics was used to build several possible models of mature kerogen, respecting the atomic composition of the organic matter, the percentage of aromatic carbon and the presence of minor groups involving oxygen, sulfur or nitrogen [59].…”

Section: A) B)mentioning

confidence: 99%

Molecular Simulation of Adsorption in Microporous Materials

Yiannourakou

Ungerer

LeBlanc

et al. 2013

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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Re´sume´-Mode´lisation mole´culaire de l'adsorption dans les solides microporeux -L'existence de logiciels industriels, la baisse du couˆt du calcul et la disponibilite´de champs de force e´prouve´s rendent la simulation mole´culaire de plus en plus attrayante pour les applications du domaine du ge´nie chimique. Nous pre´sentons ici plusieurs applications des techniques de simulation de Monte-Carlo, applique´es a`l'adsorption de fluides dans des solides microporeux (pores < 2 nm) comme les ze´olithes et des structures microporeuses a`base de carbone. L'adsorption a e´teḿ ode´lise´e par simulation dans l'ensemble Grand Canonique graˆce au logiciel MedeA Ò -GIBBS, en utilisant des grilles tridimensionnelles de valeurs pre´-calcule´es de l'e´nergie pour optimiser le temps calcul. MedeA Ò -GIBBS a aussi e´te´utilise´pour obtenir les potentiels chimiques ou les fugacite´s dans les phases fluides libres au moyen de l'ensemble Canonique (NVT) ou de l'ensemble isotherme-isobare (NPT). Les re´sultats de simulation ont e´te´compare´s avec des donne´es expe´rimentales d'isothermes d'adsorption de corps purs (gaz hydrocarbures, eau, aromatiques, e´thanethiol) dans plusieurs ze´olithes et a`plusieurs tempe´ratures. La coadsorption de me´langes (me´thane-e´thane, n-hexane-benze`ne) dans les ze´olithes a aussi e´te´e´tudie´e. Par exemple, l'inversion de se´lectivite´n-hexane/benze`ne entre la silicalite et les Na-faujasites est bien pre´dite avec des champs de force publie´s, et permettent de comprendre les me´canismes sousjacents. De meˆme, les isothermes d'adsorption des hydrocarbures le´gers et d'un mercaptan (e´thyl-thiol) sont bien de´crite. En ce qui concerne les adsorbants organiques (ke´roge`ne et charbons matures), des mode`les mole´culaires moyens ont e´te´construits en rendant compte des principaux traits connus de la structure chimique de ces mate´riaux. Par une simple relaxation ab ase de dynamique mole´culaire, nous avons pu obtenir des densite´s moyennes en bon accord avec les donne´es expe´rimentales disponibles, ce qui est tre`s encourageant. Nous avons aussi de´termine´les courbes isothermes d'exce`s d'adsorption en bon accord qualitatif avec celles re´cemment mesure´es sur des e´chantillons de charbon ou d'argiles en l'absence d'eau. Bien que pre´liminaires, ces re´sultats illustrent la puissance et la ge´ne´ralite´de la mode´lisation mole´culaire en vue de la compre´hension de syste`mes complexes dans des conditions ou`l'expe´rimentation est difficile.Abstract -Molecular Simulation of Adsorption in Microporous Materials -The development of industrial software, the decreasing cost of computing time, and the availability of well-tested Oil & Gas Science and Technology -Rev. IFP Energies nouvelles, Vol. 68 (2013), No. 6, pp. 977-994 Copyright Ó 2013, IFP Energies nouvelles DOI: 10.2516 forcefields make molecular simulation increasingly attractive for chemical engineers. We present here several applications of Monte-Carlo simulation techniques, applied to the adsorption of fluids in microporous solids such as...

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Changes in Type II Kerogen Density as a Function of Maturity: Evidence from the Kimmeridge Clay Formation

Cited by 221 publications

References 18 publications

Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization

Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization

Organic matter cracking: A source of fluid overpressure in subducting sediments

Molecular Simulation of Adsorption in Microporous Materials

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