Please use this identifier to cite or link to this item: http://dlib.scu.ac.ir/handle/2123/20937
Title: Multiscale Modelling of Dynamic Contact Angles for CO2-Water-Silica Systems
subject: Dynamic Contact angles;Multiphase interactions;Molecular Dynamics;Coarse-grained molecular dynamics;Co2-water-silica system;! includes published articles
Publisher: University of Sydney
Faculty of Engineering
School of Civil Engineering
Description: The capillary and dynamic wetting behaviour in porous media is crucial in many engineering problems which are highly related to the multiphase interactions between fluids and solids. This thesis will focus on the behaviour of dynamic contact angle of the supercritical CO2/water flow in the silica slit as a function of the contact line velocity at both the nanoscale and microscale, which can help us gain an in-depth understanding of the dynamic processes in CO2 geosequestration in saline aquifers. Our molecular dynamics (MD) simulations calculate the contact angle quantitatively at different velocities at the nanoscale and also validate the molecular kinetic theory through the detailed analysis of the equilibrium jump distance and frequency of the water and CO2 molecules at the solid surfaces. While the MD simulations provide the results of dynamic contact angle at the nanoscale, which can be suitable for the nanopores of the low permeability rock, the dynamic contact angle behaviour at the microscale is also important and investigated in this thesis. This work also develops a coarse-grained molecular dynamic (CGMD) framework to model the liquid-vapour-solid interactions at the microscale. The newly developed CGMD framework has been applied and extended to the study of the dynamic contact angle for the CO2-water-silica system at the microscale. The microscale CGMD simulation of CO2-water-silica system shows that there is an increase in the CO2 contact angle as the increase of the contact line velocity at three different pressures. The dynamic contact angles under a water pressure of 18.9 MPa seem to be slightly larger than those under the water pressures of 9.41 MPa and 14.3 MPa. Moreover, the comparison between the MD and CGMD results suggests that there could be a pore size effect on the dynamic contact angle for the studied CO2-water-silica system.
Access is restricted to staff and students of the University of Sydney . UniKey credentials are required. Non university access may be obtained by visiting the University of Sydney Library.
URI: https://ses.library.usyd.edu.au/handle/2123/20937
More Information: http://hdl.handle.net/2123/20937
Appears in Collections:Postgraduate Theses

Files in This Item:
Click on the URI links for accessing contents.
Title: Multiscale Modelling of Dynamic Contact Angles for CO2-Water-Silica Systems
subject: Dynamic Contact angles;Multiphase interactions;Molecular Dynamics;Coarse-grained molecular dynamics;Co2-water-silica system;! includes published articles
Publisher: University of Sydney
Faculty of Engineering
School of Civil Engineering
Description: The capillary and dynamic wetting behaviour in porous media is crucial in many engineering problems which are highly related to the multiphase interactions between fluids and solids. This thesis will focus on the behaviour of dynamic contact angle of the supercritical CO2/water flow in the silica slit as a function of the contact line velocity at both the nanoscale and microscale, which can help us gain an in-depth understanding of the dynamic processes in CO2 geosequestration in saline aquifers. Our molecular dynamics (MD) simulations calculate the contact angle quantitatively at different velocities at the nanoscale and also validate the molecular kinetic theory through the detailed analysis of the equilibrium jump distance and frequency of the water and CO2 molecules at the solid surfaces. While the MD simulations provide the results of dynamic contact angle at the nanoscale, which can be suitable for the nanopores of the low permeability rock, the dynamic contact angle behaviour at the microscale is also important and investigated in this thesis. This work also develops a coarse-grained molecular dynamic (CGMD) framework to model the liquid-vapour-solid interactions at the microscale. The newly developed CGMD framework has been applied and extended to the study of the dynamic contact angle for the CO2-water-silica system at the microscale. The microscale CGMD simulation of CO2-water-silica system shows that there is an increase in the CO2 contact angle as the increase of the contact line velocity at three different pressures. The dynamic contact angles under a water pressure of 18.9 MPa seem to be slightly larger than those under the water pressures of 9.41 MPa and 14.3 MPa. Moreover, the comparison between the MD and CGMD results suggests that there could be a pore size effect on the dynamic contact angle for the studied CO2-water-silica system.
Access is restricted to staff and students of the University of Sydney . UniKey credentials are required. Non university access may be obtained by visiting the University of Sydney Library.
URI: https://ses.library.usyd.edu.au/handle/2123/20937
More Information: http://hdl.handle.net/2123/20937
Appears in Collections:Postgraduate Theses

Files in This Item:
Click on the URI links for accessing contents.
Title: Multiscale Modelling of Dynamic Contact Angles for CO2-Water-Silica Systems
subject: Dynamic Contact angles;Multiphase interactions;Molecular Dynamics;Coarse-grained molecular dynamics;Co2-water-silica system;! includes published articles
Publisher: University of Sydney
Faculty of Engineering
School of Civil Engineering
Description: The capillary and dynamic wetting behaviour in porous media is crucial in many engineering problems which are highly related to the multiphase interactions between fluids and solids. This thesis will focus on the behaviour of dynamic contact angle of the supercritical CO2/water flow in the silica slit as a function of the contact line velocity at both the nanoscale and microscale, which can help us gain an in-depth understanding of the dynamic processes in CO2 geosequestration in saline aquifers. Our molecular dynamics (MD) simulations calculate the contact angle quantitatively at different velocities at the nanoscale and also validate the molecular kinetic theory through the detailed analysis of the equilibrium jump distance and frequency of the water and CO2 molecules at the solid surfaces. While the MD simulations provide the results of dynamic contact angle at the nanoscale, which can be suitable for the nanopores of the low permeability rock, the dynamic contact angle behaviour at the microscale is also important and investigated in this thesis. This work also develops a coarse-grained molecular dynamic (CGMD) framework to model the liquid-vapour-solid interactions at the microscale. The newly developed CGMD framework has been applied and extended to the study of the dynamic contact angle for the CO2-water-silica system at the microscale. The microscale CGMD simulation of CO2-water-silica system shows that there is an increase in the CO2 contact angle as the increase of the contact line velocity at three different pressures. The dynamic contact angles under a water pressure of 18.9 MPa seem to be slightly larger than those under the water pressures of 9.41 MPa and 14.3 MPa. Moreover, the comparison between the MD and CGMD results suggests that there could be a pore size effect on the dynamic contact angle for the studied CO2-water-silica system.
Access is restricted to staff and students of the University of Sydney . UniKey credentials are required. Non university access may be obtained by visiting the University of Sydney Library.
URI: https://ses.library.usyd.edu.au/handle/2123/20937
More Information: http://hdl.handle.net/2123/20937
Appears in Collections:Postgraduate Theses

Files in This Item:
Click on the URI links for accessing contents.