We use cookies to ensure that we give you the best experience on our website. By continuing to browse this repository, you give consent for essential cookies to be used. You can read more about our Privacy and Cookie Policy.

Durham Research Online
You are in:

Understanding model crude oil component interactions on kaolinite silicate and aluminol surfaces : towards improved understanding of shale oil recovery.

Tian, Shansi and Erastova, Valentina and Lu, Shuangfang and Greenwell, Hugh Christopher and Underwood, Thomas and Xue, Haitao and Zeng, Fang and Chen, Guohui and Wu, Chunzheng and Zhao, Rixin (2018) 'Understanding model crude oil component interactions on kaolinite silicate and aluminol surfaces : towards improved understanding of shale oil recovery.', Energy & fuels., 32 (2). pp. 1155-1165.


Shale oil is currently of interest for unconventional resource exploration and development. Understanding the mechanism of interaction between the complex mixture of organic compounds in shale oil and minerals making up the reservoir rock-oil interface will assist recovery. In this study, molecular dynamics simulation is used to study the adsorption characteristics of a model oil mixture within nanoscale intra-particle pores of kaolinite minerals, which form pore filling structures in shale rock. To better understand the effects of oil composition, temperature and pressure on the adsorption properties of the model oil mixture, a range of temperatures (298 K, 323 K, 348 K and 373 K) and pressures (1 bar, 50 bar, 100 bar and 200 bar) representing up to reservoir conditions were used. This study shows that adsorption and arrangement of oil molecules is dependent on the surface of kaolinite and the distance away from it. The simulations show polar compounds are likely to be adsorbed on aluminol kaolinite basal surfaces, while alkanes preferentially adsorb on silicate surfaces. In addition, the number of oil molecule bound layers, and total adsorption amount on the silicate surface is greater than the aluminol surface. The density of adsorbed oil is reduced with increase in temperature, while the effect of pressure is not as significant. On the basis of performed molecular simulations, we show the adsorption rate of shale oil on the surfaces of kaolinite sheets and assess the removable capacity of the model oil. Keywords: shale oil, molecular dynamics, clay mineral, recovery.

Item Type:Article
Full text:(AM) Accepted Manuscript
Download PDF
Publisher Web site:
Publisher statement:This document is the Accepted Manuscript version of a Published Work that appeared in final form in Energy & fuels copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Date accepted:17 December 2017
Date deposited:11 January 2018
Date of first online publication:18 December 2017
Date first made open access:18 December 2018

Save or Share this output

Look up in GoogleScholar