Author Identifier

Aleksandr Abramov

Date of Award


Document Type



Edith Cowan University

Degree Name

Doctor of Philosophy


School of Engineering

First Supervisor

Professor Stefan Iglauer

Second Supervisor

Dr Alireza Keshavarz


The wettability of rocks under reservoir conditions is important to ensure and secure long term underground storage of carbon dioxide. The composition of those rocks vary significantly and are influenced by the fact that quartz is the second most abundant mineral in the earth's continental crust. Thus, the CO2 wettability of quartz dominates the overall CO2 trapping performance of storage and cap rocks. If depleted oil or gas reservoirs are used for storage of CO2 quartz surfaces of rocks in reservoirs which have been previously exposed to hydrocarbons might be covered with chemisorpt hydrocarbon molecules. The CO2 wettability of these chemically modified quartz is studied in this work with molecular dynamics.

To model quartz surfaces with chemisorpt hydrocarbons both CLAYFF and DREIDING force fields are coupled at atomic site charge level using the density functional theory and the Bader charge analysis. Augmented with modified charges of the OC bond, CLAYFF and the DREIDING force fields are applied to solve the practical problem of calculating the contact angle of a water droplet on alkylated quartz surfaces in a CO2 environment. A systematic computational study of wettability of fully hydroxylated and alkylated (001) -quartz surface in carbon dioxide atmosphere with respect to surface concentration of pentyl groups is performed. Alkylated quartz surfaces have been shown to be extremely hydrophobic even when the surface density of hydroxyl groups is close to the highest naturally observed. The study also verifies that a comprehensive description of wettability of alkylated quartz surface requires three parameters: the theoretical contact angle, the apparent contact angle and the hidden contact angle. These contact angles are determined at the tip level of pentyl groups and the level of the quartz surface. The hidden contact angle is calculated as the angle of a water "skirt", which is formed between the level of the quartz surface and the tip level of pentyl groups.

Additionally, the concept and the method of how to determine computational contact angles of a liquid droplet resting on a solid surface from individual snapshots of molecular dynamics simulations have been formulated, implemented and analysed in this work. Spherical coordinates to circumscribe a sphere around given configuration of water molecules form the basis of the method, which is thus natural and consistent with the droplet's geometric computational framework.

Access Note

Access to Chapters 5 and 6 of this thesis is not available.

Included in

Engineering Commons