Application of computational techniques to evaluate the sedimentary behaviour of maturity and petroleum secondary migration related geochemical parameters 5

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Project objective

Research objectives and content Molecular parameters have been widely used in organic geochemistry to constrain the organic facies and maturity of sediments and may recall petroleum migration. Despite this widespread use and copious laboratory and field data the details of the mechanisms affecting molecular structure in sediments remain very poorly understood. This obviously reduces the applicability of these parameters. To increase our knowledge regarding these mechanisms we will expand a computational model that has shown its ability to predict the time/temperature dependence of hopane-based maturity parameters, to steranes. Hereafter, we plan to use this computational model in combination with artificial maturation experiments and sedimentary data to unravel the diagenetic pathways of steroid compounds. Furthermore, we aim to apply a similar multidisciplinary approach to identify the driving forces behind the preferential removal of benzo[a]carbazole relative to benzo[c]carbazole during the secondary migration of oils in sediments. By means of molecular dynamics calculations we will calculate the relative stability of these carbazole isomers in oil and water and their heat of adsorption on rock surfaces. These data will be used to set up a model describing the oil composition change with secondary migration range Training content (objective, benefit and expected impact) The training content will involve getting (more) acquainted with geochemical models, experimental techniques used in this field of research and expanding my knowledge in the field of computational research, especially molecular dynamics. By this means I hope to obtain a clear picture of the applicability of computational modelling on a molecular scale in the field of organic geochemistry. Links with industry / industrial relevance (22) Secondary petroleum migration is of major interest to the petroleum industry, as is indicated by the participation of several companies (Norsk Hydro, Saga-oil, British gas oil) in two EEG-funded projects on this subject currently running at the host laboratory at the University of Newcastle. laboratory at the University of Newcastle. ffi & tl

Original text from CORDIS.

Participants

• UNIVERSITY OF NEWCASTLE UPON TYNE · NEWCASTLE UPON TYNECoordinatorUnited Kingdom
• Not availableCity levelNetherlands

Links

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