Wettability of quartz surfaces under carbon dioxide geo-sequestration conditions. A theoretical study
type: CreativeWork
description: 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 grou…
abstract: 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 grou…
author: Abramov, Aleksandr
keywords: alkylated quartz, wettability, carbon dioxide, molecular dynamics, force fields, Engineering
date published: 2019-01-01T08:00:00Z
date modified: 2026-07-27T19:23:07Z
provider: Edith Cowan University
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: Edith Cowan University, Research Online, Perth, Western Australia