Imperial College London

Professor Erich A. Muller

Faculty of EngineeringDepartment of Chemical Engineering

Professor of Thermodynamics
 
 
 
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Contact

 

+44 (0)20 7594 1569e.muller Website

 
 
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Assistant

 

Miss Raluca Leonte +44 (0)20 7594 5557

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Herdes:2018:10.1021/acs.energyfuels.8b00200,
author = {Herdes, C and Petit, C and Mejia, A and Muller, EA},
doi = {10.1021/acs.energyfuels.8b00200},
journal = {Energy and Fuels},
pages = {5750--5762},
title = {Combined experimental, theoretical and molecular simulation approach for the description of the fluid phase behavior of hydrocarbon mixtures within shale rocks},
url = {http://dx.doi.org/10.1021/acs.energyfuels.8b00200},
volume = {32},
year = {2018}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - An experimental, theoretical and molecular simulation consolidated framework for the efficient characterization of the adsorption and fluid phase behaviorof multicomponent hydrocarbon mixtures within tight shale rocks is presented.Fluid molecules are described by means of a top-down coarse-grained modelwheresimple Mie intermolecular potentials areparametrizedby means of the statisticalassociatingfluid theory (SAFT). A four component (methane, pentane, decane, naphthalene) mixture is used a surrogate model with a composition representative of commonly encountered shale oils. Shales are modelledas a hierarchical network of nanoporous slits in contact with a mesoporous region. The rock model is informed by the characterization of four distinctand representative shale core samples through nitrogen adsorption, thermogravimetric analysis and contact angle measurements. Experimental results suggest the consideration of two types of pore surfaces; a carbonaceous wall representing the kerogen regions of a shale rock and an oxygenated wall representing the clay-based porosity.Molecular dynamics (MD)simulations are performed at constant overall compositionsat a temperature of 398.15 K(257 °F) and explorepressures from6.9 MPa up to 68.95 MPa (1000to 10000 psi).Simulationsrevealthat it is the organic nanopores of 1 nm and 2 nm that preferentially adsorb the heavier components, while the oxygenated counterparts show little selectivitybetween the adsorbed and free fluid.Upon desorption, this trend is intensified, as the gas phase in equilibrium with a carbon nanopore becomes increasing leaner (richerin light components)and almost completely depleted of the heavy components which remain trapped in the nanopores and surfaces of the mesopores.Oxygenated pores do not contribute tothis unusualbehavior, even for the very tight pores considered. The results presentedelucidate
AU - Herdes,C
AU - Petit,C
AU - Mejia,A
AU - Muller,EA
DO - 10.1021/acs.energyfuels.8b00200
EP - 5762
PY - 2018///
SN - 0887-0624
SP - 5750
TI - Combined experimental, theoretical and molecular simulation approach for the description of the fluid phase behavior of hydrocarbon mixtures within shale rocks
T2 - Energy and Fuels
UR - http://dx.doi.org/10.1021/acs.energyfuels.8b00200
UR - http://hdl.handle.net/10044/1/58909
VL - 32
ER -