Δημοσιεύσεις

Project Acronym: THERMOCLAY
Title: Thermo-physical, configuration and dynamic properties of clay/kerogens systems
Affiliation: national center for scientific research demokritos
Pi: Ioannis Economou
Research Field: chemical sciences and materials

Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization
by Vasileiadis, Manolis, Peristeras, Loukas D., Papavasileiou, Konstantinos D. and Economou, Ioannis G.
Abstract:
Shale gas is an unconventional source of energy, which has attracted a lot of attention during the last years. Kerogen is a prime constituent of shale formations and plays a crucial role in shale gas technology. Significant experimental effort in the study of shales and kerogen has produced a broad diversity of experimentally determined structural and thermodynamic properties even for samples of the same well. Moreover, proposed methods reported in the literature for constructing realistic bulk kerogen configurations have not been thoroughly investigated. One of the most important characteristics of kerogens is their porosity, due to its direct connection with their transport properties and its potential as discriminating and classifying metric between samples. In this study, molecular dynamics (MD) simulations are used to study the porosity of model kerogens. The porosity is controlled effectively with systematic variations of the number and the size of dummy LJ particles that are used during the construction of system’s configuration. The porosity of each sample is characterized with a newly proposed algorithm for analyzing the free space of amorphous materials. It is found that, with moderately sized configurations, it is possible to construct percolated pores of interest in the shale gas industry.
Reference:
Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization (Vasileiadis, Manolis, Peristeras, Loukas D., Papavasileiou, Konstantinos D. and Economou, Ioannis G.), In Energy & Fuels, volume 31, 2017.
Bibtex Entry:
@article{doi:10.1021-acs.energyfuels.7b00626,
 author = {Vasileiadis, Manolis and Peristeras, Loukas D. and Papavasileiou, Konstantinos D. and Economou, Ioannis G.},
 title = {Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization},
 journal = {Energy \& Fuels},
 volume = {31},
 number = {6},
 pages = {6004-6018},
 year = {2017},
 bibyear = {2017},
 doi = {10.1021/acs.energyfuels.7b00626},
 url = { http://dx.doi.org/10.1021/acs.energyfuels.7b00626},
 eprint = { http://dx.doi.org/10.1021/acs.energyfuels.7b00626},
 abstract = { Shale gas is an unconventional source of energy, which has attracted a lot of attention during the last years. Kerogen is a prime constituent of shale formations and plays a crucial role in shale gas technology. Significant experimental effort in the study of shales and kerogen has produced a broad diversity of experimentally determined structural and thermodynamic properties even for samples of the same well. Moreover, proposed methods reported in the literature for constructing realistic bulk kerogen configurations have not been thoroughly investigated. One of the most important characteristics of kerogens is their porosity, due to its direct connection with their transport properties and its potential as discriminating and classifying metric between samples. In this study, molecular dynamics (MD) simulations are used to study the porosity of model kerogens. The porosity is controlled effectively with systematic variations of the number and the size of dummy LJ particles that are used during the construction of system’s configuration. The porosity of each sample is characterized with a newly proposed algorithm for analyzing the free space of amorphous materials. It is found that, with moderately sized configurations, it is possible to construct percolated pores of interest in the shale gas industry. },
}