Kerogen models Sample Clauses

Kerogen models. In recent years, there have been increasing efforts to use atomistic simulations and provide molecular-level insight into shale gas behaviour in different types of kerogen. The structure of real kerogens is unknown and experimental techniques such as XPS, 13C NMR and S-XANES are utilised to characterise kerogen samples in terms of their elemental composition (H, C, O, S, N), functional groups containing carbon and hydrogen, oxygen, sulphur, and nitrogen, percentage of aromatic carbon with attachments, average number of aromatic carbons per polyaromatic cluster, and average aliphatic carbon chain length [9]. Our first objective is to generate new realistic and representative molecular models of kerogen, with primary focus on the porosity based on a systematic methodology. The unoccupied space in the structure is where most shale gas is hosted and the route of its transportation. Given the diverse experimentally determined characteristics of porosity, which indicate the unique characteristics of each shale field, the method that is sought here should preferably allow easy tuning of the porosity. In this way, it may be easier to map each constructed model with one or more shale reservoirs on the basis of their porosity. Capturing the correct characteristics of the pore, such as the pores size distribution (PSD), the limiting pore diameter distribution (LPD), the specific pore surface, the specific pore volume, will enable as later to have reliable calculation of the diffusion relevant fluids (shale gas and fracturing fluid). Our second objective is the development of a methodology and a general purpose software for the calculation of the characteristics of the porosity in amorphous materials. The approach should be accurate, fast, scalable with system size and applicable to any generated model for kerogen. Having a wealth of information on the pores is necessary for the categorization of the various models and at the same time, enables the systematic calculation of their barrier properties and the study of the shale gas transport through these materials.