Detailed Structural Characterization of the Organic Material in Rundle Ramsay Crossing and Green River Oil Shales

Siskin, Michael; Scouten, Charles G.; Rose, Kenneth D.; Aczel, T.; Colgrove, S. G.; Pabst, R.E.

doi:10.1007/978-94-011-0317-6_9

Cited by 65 publications

(109 citation statements)

References 13 publications

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“…For example, the molecule structure shown in Fig. 1 was proposed by Siskin et al (1995) to represent the composition of kerogen. However, as an amorphous material, there should be no regular units in kerogen.…”

Section: The Solid State Model Of Kerogenmentioning

confidence: 99%

“…The basis of the optimization of reaction conditions and production yield enhancement is the clarification of the structure and properties of the reactant: kerogen. Previously, several two dimensional (2D) structures of different types of kerogen have been proposed (Durand, 1980;Siskin et al, 1995;Lille et al, 2003;Kelemen et al, 2004;, among which, the structure of Green River kerogen proposed by Siskin et al (1995) is especially interesting. This is a type I kerogen capable of providing high oil production yield.…”

Section: Introductionmentioning

confidence: 99%

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Modeling the Kerogen 3D Molecular Structure

Zhang

Jamili

2015

Day 3 Thu, October 22, 2015

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During the past decade, there has been a surge in the production of shale oil and this trend is expected to continue in future due to the abundant shale oil reserve. Currently, one main issue with shale oil production is the low primary recovery factors still less than 10%. Therefore, efficient enhanced oil recovery methods are highly desired to improve shale oil recovery. As an essential component of shale, kerogen plays a key role in generation, adsorption, storage and migration of hydrocarbons in shale as well as the geomechanical properties of shale. On the other hand, during the shale oil extraction process, shale oil can be produced from kerogen by pyrolysis, hydrogenation, or thermal dissolution reactions. The basis to improve the efficiency of both recovery and extraction processes is to establish and clarify the molecular structure of kerogen. Previously, some 2D molecular structures of kerogen have been proposed based on some characterization techniques, such as nuclear magnetic resonance (NMR) and mass spectrospcoy. However, the physical and chemical properties of kerogen are essentially determined by its 3D stereochemical molecular configuration.In this work, according to the 2D molecular structure of Green River oil shale kerogen from literature, a 3D solid state model of kerogen was built based on molecular dynamics(MD) simulation method. The kerogen of Green River oil shale is a mixture of seven molecules that are held together by physical adsorption mechanism. This kerogen belongs to type I based on O/C (0.026) and H/C (1.57) ratios. An adsorption method was applied to combine the seven molecules together. By changing the adsorption sequences of the seven molecules, a total of 24 possible 3D nanocluster models of kerogen were obtained. Then the 3D nanocluster structure with the lowest energy was further applied to build the solid state model of kerogen at 298k under 1 atm based on a MD simulation method. The final 3D solid state model of kerogen was used to calculate the density, mechanical properties, NMR, IR and Raman spectra of kerogen. The theoretical results agree well with the experimental data. The density from the 3D structure was calculated as 0.968 g/cm 3 which falls in the range of experimental results from 0.95 to 1.45 g/cm 3 . The calculated Young's modulus, Poisson ratio, compressibility, bulk modulus and shear modulus are 3.50 GPa, 0.25, 370.64 TPa -1 , 2.63 GPa and 1.37 GPa respectively that matches the experimental results very well. The calculated spectral data are also in accord with the experimental results. These results will help us better understand the physical and chemical properties of Green River oil shale kerogen. Moreover, the calculated properties of kerogen can be applied to implement new techniques or improve existing methods for enhancing oil recovery from shale oil resources.

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Section: The Solid State Model Of Kerogenmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Modeling the Kerogen 3D Molecular Structure

Zhang

Jamili

2015

Day 3 Thu, October 22, 2015

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“…The first molecular models of sedimentary organic matter were built by coal scientists as early as 1942 by Fuchs and Sandhoff; then many other coal models based on an increasing number of analytical results from different techniques were built (Given, 1960;Spiro, 1981;Spiro and Kosky, 1982;Shinn, 1984;Solomon, 1981). Models for other types of sedimentary organic matter were constructed first for oil shales such as the Green River shale (Burlingame et al, 1968;Yen., 1976;Siskin et al, 1995), then for the three main types of kerogen at various maturity stages Vandenbroucke, 1986, 1987). Finally, the development of computerized molecular modelling enabled to build 3D molecular models satisfying not only bond lengths and directions (Faulon et al, 1990) but also minimum energy configurations (Kowalewski et al, 1996).…”

Section: Why Conceptual Models?mentioning

confidence: 99%

Kerogen: from Types to Models of Chemical Structure

Vandenbroucke

2003

Oil & Gas Science and Technology - Rev. IFP

153

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Résumé -Les kérogènes : de la notion de types aux modèles de structure chimique -Le but de cet article est de présenter, à travers une revue des développements conceptuels et analytiques en géochimie dans la période , les principales étapes qui ont conduit, à travers la préparation et l'analyse des kérogènes d'une part, et l'étude de systèmes pétroliers de référence d'autre part, aux notions de types, chemins d'évolution et modèles statistiques de structure chimique des kérogènes. Le kérogène est défini comme la matière organique des sédiments qui produit le pétrole, opposant ainsi le pétrole, soluble dans les solvants organiques courants, à son complément insoluble. Ce kérogène étant une matière organique complexe intimement mélangée aux minéraux des sédiments, la première tâche a été de mettre au point un protocole fiable pour son isolement, permettant ensuite son étude par des méthodes physicochimiques variées. En parallèle, le développement des permis d'exploration pétrolière, donnant accès aux échantillons de forage, permettait la comparaison géochimique de divers systèmes pétroliers. Les comparaisons furent faites non seulement entre les compositions chimiques des huiles, roches mères et kérogènes, mais aussi sur l'époque de production du pétrole. La notion de cinétique de craquage du kérogène en pétrole résultant de ces études de systèmes pétroliers, associée à l'observation d'une compensation des facteurs temps et température, conduisit à utiliser la pyrolyse en laboratoire pour évaluer le potentiel pétrolier restant à produire par le kérogène, et donc, à la construction de l'appareil Rock-Eval. Au milieu des années 1970, les principaux paramètres géochimiques des kérogènes de certaines séries pétrolières de référence étaient disponibles pour la définition des notions de type et de chemin d'évolution des kérogènes au cours de l'enfouissement géologique des sédiments. Un pas important dans la connaissance de la composition chimique du kérogène fut franchi dans les années 1980 avec l'utilisation de nouvelles techniques de pyrolyse analytique et préparative, et leur couplage avec différents détecteurs. Les produits de pyrolyse, considérés comme briques élémentaires issues du craquage thermique du kérogène, pouvaient ainsi être analysés et quantifiés au niveau moléculaire, sans les problèmes de représentativité rencontrés avec l'analyse des extraits naturels et dus aux pertes de composés volatils et de produits ayant migré hors des roches mères. Le développement parallèle de la résonance magnétique nucléaire du 13 C en phase solide permit l'analyse et la quantification des diverses formes du carbone et de son environnement chimique dans le kérogène, ce qui n'était pas possible auparavant sous forme quantitative par la spectroscopie infrarouge ou ultraviolette. L'analyse quantitative des briques moléculaires et des groupes fonctionnels qui les assemblaient dans le kérogène permit ainsi d'élaborer des modèles moléculaires statistiques de kérogènes dans le but de visualiser l'ensemble de leur composition atomiq...

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“…Eight marine source rocks include: a limestone source rock (A) from Turkey, and a total of seven marine shales from the Woodford Formation (W and WD), the Alum Formation (AS33), the New Albany Formation (N), Luxembourg (C), the Monte- Sample providers and data sources: WD (or WD-5), AS33, P64, MR83, N (or 931026-3) and G (or 930923-8) (Lewan and Ruble, 2002); D, K (Hutton, 1987(Hutton, , 1995; C (Robl et al, 1993;Inan et al, 1998) and A (Inan et al, 1998;Soylu et al, 2005); E31.2 (Machnikowska et al, 2002); W (Weng et al, 2003); GR (Siskin et al, 1995); and C29 (Shen and Huang, 2007). a wt%.…”

Section: Starting Materialsmentioning

confidence: 99%