Dynamic Wettability Alteration of Calcite, Silica and Illite Surfaces in Subsurface Environments: A Case Study of Asphaltene Self-Assembly at Solid Interfaces
Abstract
A basic understanding of dynamic wettability alteration at complex solid interfaces in varying fluidic environments representative of the subsurface environments is essential for engineering field-scale strategies to enhance energy recovery while reducing environmental impacts. In this study, we characterize dynamic wettability alteration at solid surfaces (e.g., calcite, silica and illite) resulting from the self-assembly and adsorption of polyaromatic macromolecules known as asphaltenes in heptane and toluene solvents at 200 bar and 313 K using classical molecular dynamics simulations. These conditions are chosen to be representative of the subsurface environments. On adding asphaltenes, the equilibrium contact angles on calcite, silica and illite surfaces which are in the range of 25–34° increased to 69–79°. The adsorption and self-assembly of asphaltene molecules on the solid surfaces and the accumulation on water/hydrocarbon interfaces reduces the spreading distances of water molecules and enhances the hydrophobicity of the solid surfaces. Moreover, the accumulation of asphaltene molecules at the water/liquid hydrocarbon interfaces results in a reduction of the interfacial tension of water/heptane and water/toluene, thus stabilizing the water droplet. The enhanced surface hydrophobicity contributes to the formation of layered structures of heptane and toluene close to the solid surfaces and reduces the self-diffusivities of these molecules closemore »
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE); Univ. of Utah, Salt Lake City, UT (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1596103
- Grant/Contract Number:
- SC0019285
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Applied Surface Science
- Additional Journal Information:
- Journal Volume: 505; Journal Issue: C; Journal ID: ISSN 0169-4332
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 42 ENGINEERING; Wettability; Contact angles; Hydrophobicity; Asphaltenes; Self-assembly; Diffusivity
Citation Formats
Mohammed, Sohaib, and Gadikota, Greeshma. Dynamic Wettability Alteration of Calcite, Silica and Illite Surfaces in Subsurface Environments: A Case Study of Asphaltene Self-Assembly at Solid Interfaces. United States: N. p., 2019.
Web. doi:10.1016/j.apsusc.2019.144516.
Mohammed, Sohaib, & Gadikota, Greeshma. Dynamic Wettability Alteration of Calcite, Silica and Illite Surfaces in Subsurface Environments: A Case Study of Asphaltene Self-Assembly at Solid Interfaces. United States. https://doi.org/10.1016/j.apsusc.2019.144516
Mohammed, Sohaib, and Gadikota, Greeshma. Fri .
"Dynamic Wettability Alteration of Calcite, Silica and Illite Surfaces in Subsurface Environments: A Case Study of Asphaltene Self-Assembly at Solid Interfaces". United States. https://doi.org/10.1016/j.apsusc.2019.144516. https://www.osti.gov/servlets/purl/1596103.
@article{osti_1596103,
title = {Dynamic Wettability Alteration of Calcite, Silica and Illite Surfaces in Subsurface Environments: A Case Study of Asphaltene Self-Assembly at Solid Interfaces},
author = {Mohammed, Sohaib and Gadikota, Greeshma},
abstractNote = {A basic understanding of dynamic wettability alteration at complex solid interfaces in varying fluidic environments representative of the subsurface environments is essential for engineering field-scale strategies to enhance energy recovery while reducing environmental impacts. In this study, we characterize dynamic wettability alteration at solid surfaces (e.g., calcite, silica and illite) resulting from the self-assembly and adsorption of polyaromatic macromolecules known as asphaltenes in heptane and toluene solvents at 200 bar and 313 K using classical molecular dynamics simulations. These conditions are chosen to be representative of the subsurface environments. On adding asphaltenes, the equilibrium contact angles on calcite, silica and illite surfaces which are in the range of 25–34° increased to 69–79°. The adsorption and self-assembly of asphaltene molecules on the solid surfaces and the accumulation on water/hydrocarbon interfaces reduces the spreading distances of water molecules and enhances the hydrophobicity of the solid surfaces. Moreover, the accumulation of asphaltene molecules at the water/liquid hydrocarbon interfaces results in a reduction of the interfacial tension of water/heptane and water/toluene, thus stabilizing the water droplet. The enhanced surface hydrophobicity contributes to the formation of layered structures of heptane and toluene close to the solid surfaces and reduces the self-diffusivities of these molecules close to the surface.},
doi = {10.1016/j.apsusc.2019.144516},
journal = {Applied Surface Science},
number = C,
volume = 505,
place = {United States},
year = {Fri Nov 15 00:00:00 EST 2019},
month = {Fri Nov 15 00:00:00 EST 2019}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 26 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Wetting morphologies at microstructured surfaces
journal, January 2005
- Seemann, R.; Brinkmann, M.; Kramer, E. J.
- Proceedings of the National Academy of Sciences, Vol. 102, Issue 6
Wetting and Dewetting of Complex Surface Geometries
journal, August 2008
- Herminghaus, Stephan; Brinkmann, Martin; Seemann, Ralf
- Annual Review of Materials Research, Vol. 38, Issue 1
Tunable wettability by counterion exchange at the surface of electrostatic self-assembled multilayers
journal, January 2008
- Wang, Liming; Lin, Yuan; Peng, Bo
- Chemical Communications, Issue 45
Effect of Surface Wettability on the Adsorption of Proteins and Detergents
journal, April 1998
- Sigal, George B.; Mrksich, Milan; Whitesides, George M.
- Journal of the American Chemical Society, Vol. 120, Issue 14
Effects of surface wettability and contact time on protein adhesion to biomaterial surfaces
journal, August 2007
- Xu, Li-Chong; Siedlecki, Christopher A.
- Biomaterials, Vol. 28, Issue 22
Effect of Surface Wettability on the Adhesion of Proteins
journal, August 2004
- Sethuraman, Ananthakrishnan; Han, Mina; Kane, Ravi S.
- Langmuir, Vol. 20, Issue 18
Wettability alteration in chalk
journal, November 2000
- Standnes, Dag C.; Austad, Tor
- Journal of Petroleum Science and Engineering, Vol. 28, Issue 3
Wettability alteration and improved oil recovery by spontaneous imbibition of seawater into chalk: Impact of the potential determining ions Ca2+, Mg2+, and SO42−
journal, July 2007
- Zhang, Peimao; Tweheyo, Medad T.; Austad, Tor
- Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 301, Issue 1-3
Adsorption of surfactants on minerals for wettability control in improved oil recovery processes
journal, June 2006
- Somasundaran, P.; Zhang, L.
- Journal of Petroleum Science and Engineering, Vol. 52, Issue 1-4
Fundamental studies of crude oil–surface water interactions and its relationship to reservoir wettability
journal, November 2004
- Drummond, Carlos; Israelachvili, Jacob
- Journal of Petroleum Science and Engineering, Vol. 45, Issue 1-2
Lotus effect in wetting and self-cleaning
journal, March 2016
- Zhang, Mingqian; Feng, Shile; Wang, Lei
- Biotribology, Vol. 5
The dream of staying clean: Lotus and biomimetic surfaces
journal, October 2007
- Solga, Andreas; Cerman, Zdenek; Striffler, Boris F.
- Bioinspiration & Biomimetics, Vol. 2, Issue 4
Wettability of Graphene
journal, March 2013
- Raj, Rishi; Maroo, Shalabh C.; Wang, Evelyn N.
- Nano Letters, Vol. 13, Issue 4
Wettability alteration of oil-wet carbonate by silica nanofluid
journal, January 2016
- Al-Anssari, Sarmad; Barifcani, Ahmed; Wang, Shaobin
- Journal of Colloid and Interface Science, Vol. 461
Comparative Study of Using Nanoparticles for Enhanced Oil Recovery: Wettability Alteration of Carbonate Rocks
journal, March 2015
- Nazari Moghaddam, Rasoul; Bahramian, Alireza; Fakhroueian, Zahra
- Energy & Fuels, Vol. 29, Issue 4
Wettability Alteration of Calcite by Nonionic Surfactants
journal, August 2018
- Das, Soumik; Nguyen, Quoc; Patil, Pramod D.
- Langmuir, Vol. 34, Issue 36
Wettability Alteration in a Tight Oil Reservoir
journal, October 2013
- Kathel, P.; Mohanty, K. K.
- Energy & Fuels, Vol. 27, Issue 11
Mechanistic study of wettability alteration of oil-wet sandstone surface using different surfactants
journal, March 2015
- Hou, Bao-feng; Wang, Ye-fei; Huang, Yong
- Applied Surface Science, Vol. 330
Molecular dynamics studies of interaction between asphaltenes and solvents
journal, July 2017
- Yaseen, Salah; Mansoori, G. Ali
- Journal of Petroleum Science and Engineering, Vol. 156
Asphaltene aggregation due to waterflooding (A molecular dynamics study)
journal, November 2018
- Yaseen, Salah; Mansoori, G. Ali
- Journal of Petroleum Science and Engineering, Vol. 170
Effects of Asphaltene Aggregation in Model Heptane–Toluene Mixtures on Stability of Water-in-Oil Emulsions
journal, December 1997
- McLean, Joseph D.; Kilpatrick, Peter K.
- Journal of Colloid and Interface Science, Vol. 196, Issue 1
Asphaltene Deposition during CO 2 Injection and Pressure Depletion: A Visual Study
journal, January 2012
- Zanganeh, Peyman; Ayatollahi, Shahab; Alamdari, Abdolmohammad
- Energy & Fuels, Vol. 26, Issue 2
Modeling Study of CO 2 -Induced Asphaltene Precipitation †
journal, March 2008
- Gonzalez, Doris L.; Vargas, Francisco M.; Hirasaki, George J.
- Energy & Fuels, Vol. 22, Issue 2
Study of Pressure and Temperature Effects on Asphaltene Stability in Presence of CO 2
journal, July 2006
- Verdier, Sylvain; Carrier, Hervé; Andersen, Simon I.
- Energy & Fuels, Vol. 20, Issue 4
Study on the Asphaltene Precipitation in CO 2 Flooding: A Perspective from Molecular Dynamics Simulation
journal, January 2018
- Fang, Timing; Wang, Muhan; Li, Jiawei
- Industrial & Engineering Chemistry Research, Vol. 57, Issue 3
The influence of CO2 on the structure of confined asphaltenes in calcite nanopores
journal, January 2019
- Mohammed, Sohaib; Gadikota, Greeshma
- Fuel, Vol. 236
Asphaltenes aggregation during petroleum reservoir air and nitrogen flooding
journal, February 2019
- Khalaf, Mohammed H.; Mansoori, G. Ali
- Journal of Petroleum Science and Engineering, Vol. 173
A new insight into asphaltenes aggregation onset at molecular level in crude oil (an MD simulation study)
journal, March 2018
- Khalaf, Mohammed H.; Mansoori, G. Ali
- Journal of Petroleum Science and Engineering, Vol. 162
Asphaltene aggregation onset during high-salinity waterflooding of reservoirs (a molecular dynamic study)
journal, September 2018
- Yaseen, Salah; Mansoori, G. Ali
- Petroleum Science and Technology, Vol. 36, Issue 21
Wettability Alteration of Clay in Solid-Stabilized Emulsions
journal, June 2011
- Jiang, Tianmin; Hirasaki, George J.; Miller, Clarence A.
- Energy & Fuels, Vol. 25, Issue 6
Investigating wettability alteration due to asphaltene precipitation: Imprints in surface multifractal characteristics
journal, August 2010
- Sayyad Amin, J.; Nikooee, E.; Ayatollahi, Sh.
- Applied Surface Science, Vol. 256, Issue 21
Relaxation and relaxation exchange NMR to characterise asphaltene adsorption and wettability dynamics in siliceous systems
journal, May 2018
- Shikhov, Igor; Li, Rupeng; Arns, Christoph H.
- Fuel, Vol. 220
Evaluation of Asphaltene Degradation on Highly Ordered TiO 2 Nanotubular Arrays via Variations in Wettability
journal, February 2011
- Tang, Xinhu; Li, Dongyang
- Langmuir, Vol. 27, Issue 3
Controlling Mineral Morphologies and Structures in Biological and Synthetic Systems
journal, November 2008
- Meldrum, Fiona C.; Cölfen, Helmut
- Chemical Reviews, Vol. 108, Issue 11
Influence of HCOO – on Calcite Growth from First-Principles
journal, August 2015
- Addari, Danilo; Satta, Alessandra
- The Journal of Physical Chemistry C, Vol. 119, Issue 34
Deformation twinning and the role of amino acids and magnesium in calcite hardness from molecular simulation
journal, January 2015
- Côté, A. S.; Darkins, R.; Duffy, D. M.
- Physical Chemistry Chemical Physics, Vol. 17, Issue 31
Interaction of alcohols with the calcite surface
journal, January 2015
- Bovet, N.; Yang, M.; Javadi, M. S.
- Physical Chemistry Chemical Physics, Vol. 17, Issue 5
Advances in atomistic simulations of mineral surfaces
journal, January 2009
- Geysermans, P.; Noguera, C.
- Journal of Materials Chemistry, Vol. 19, Issue 42
Molecular dynamics simulations of surfactants at the silica–water interface: Anionic vs nonionic headgroups
journal, October 2011
- Tummala, Naga Rajesh; Shi, Liu; Striolo, Alberto
- Journal of Colloid and Interface Science, Vol. 362, Issue 1
Molecular Dynamics Simulation of Water/CO2-quartz Interfacial Properties: Application to Subsurface Gas Injection
journal, January 2013
- McCaughan, Jack; Iglauer, Stefan; Bresme, Fernando
- Energy Procedia, Vol. 37
Molecular dynamics simulations of water on a hydrophilic silica surface at high air pressures
journal, October 2014
- Zambrano, H. A.; Walther, J. H.; Jaffe, R. L.
- Journal of Molecular Liquids, Vol. 198
Potential for enhanced gas recovery and CO2 storage in the Marcellus Shale in the Eastern United States
journal, October 2013
- Godec, Michael; Koperna, George; Petrusak, Robin
- International Journal of Coal Geology, Vol. 118
Water contact angles on quartz surfaces under supercritical CO2 sequestration conditions: Experimental and molecular dynamics simulation studies
journal, November 2015
- Chen, Cong; Wan, Jiamin; Li, Weizhong
- International Journal of Greenhouse Gas Control, Vol. 42
Water Contact Angle Dependence with Hydroxyl Functional Groups on Silica Surfaces under CO 2 Sequestration Conditions
journal, November 2015
- Chen, Cong; Zhang, Ning; Li, Weizhong
- Environmental Science & Technology, Vol. 49, Issue 24
Pressure and Temperature Dependence of Contact Angles for CO 2 /Water/Silica Systems Predicted by Molecular Dynamics Simulations
journal, May 2016
- Chen, Cong; Dong, Bo; Zhang, Ning
- Energy & Fuels, Vol. 30, Issue 6
Contact angles from Young’s equation in molecular dynamics simulations
journal, August 2017
- Jiang, Hao; Müller-Plathe, Florian; Panagiotopoulos, Athanassios Z.
- The Journal of Chemical Physics, Vol. 147, Issue 8
Hydrogen bonds at silica–CO 2 saturated water interface under geologic sequestration conditions
journal, July 2016
- Chen, Cong; Zhang, Ning; Li, Weizhong
- Molecular Physics, Vol. 114, Issue 20
Interaction between hydroxyl group and water saturated supercritical CO 2 revealed by a molecular dynamics simulation study
journal, April 2017
- Chen, C.; Zhang, N.; Shen, W. J.
- Journal of Molecular Liquids, Vol. 231
Molecular dynamics computations of brine–CO2 interfacial tensions and brine–CO2–quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration
journal, November 2012
- Iglauer, S.; Mathew, M. S.; Bresme, F.
- Journal of Colloid and Interface Science, Vol. 386, Issue 1
Molecular Simulation of Carbon Dioxide, Brine, and Clay Mineral Interactions and Determination of Contact Angles
journal, January 2014
- Tenney, Craig M.; Cygan, Randall T.
- Environmental Science & Technology, Vol. 48, Issue 3
Molecular Dynamics Methodology for the Evaluation of the Chemical Alteration of Wettability with Organosilanes
journal, December 2015
- Moncayo-Riascos, Ivan; de León, Jennifer; Hoyos, Bibian A.
- Energy & Fuels, Vol. 30, Issue 5
Atomistic Molecular Dynamics Simulations of Crude Oil/Brine Displacement in Calcite Mesopores
journal, March 2016
- Sedghi, Mohammad; Piri, Mohammad; Goual, Lamia
- Langmuir, Vol. 32, Issue 14
Molecular dynamics simulation of wetting behavior at CO2/water/solid interfaces
journal, July 2010
- Liu, ShuYan; Yang, XiaoNing; Qin, Yan
- Chinese Science Bulletin, Vol. 55, Issue 21
Molecular Dynamics Simulations of CO 2 /Water/Quartz Interfacial Properties: Impact of CO 2 Dissolution in Water
journal, May 2015
- Javanbakht, Gina; Sedghi, Mohammad; Welch, William
- Langmuir, Vol. 31, Issue 21
Experimental investigation of main controls to methane adsorption in clay-rich rocks
journal, December 2012
- Ji, Liming; Zhang, Tongwei; Milliken, Kitty L.
- Applied Geochemistry, Vol. 27, Issue 12
The importance of shale composition and pore structure upon gas storage potential of shale gas reservoirs
journal, June 2009
- Ross, Daniel J. K.; Marc Bustin, R.
- Marine and Petroleum Geology, Vol. 26, Issue 6
Nanoporosity Characteristics of Some Natural Clay Minerals and Soils
journal, December 2004
- Aringhieri, R.
- clays and clay minerals, Vol. 52, Issue 6
Molecular Simulations of Methane Adsorption Behavior in Illite Nanopores Considering Basal and Edge Surfaces
journal, January 2018
- Hao, Youzhi; Yuan, Lanfeng; Li, Peichao
- Energy & Fuels, Vol. 32, Issue 4
A New Transferable Forcefield for Simulating the Mechanics of CaCO 3 Crystals
journal, September 2011
- Xiao, Shijun; Edwards, Scott A.; Gräter, Frauke
- The Journal of Physical Chemistry C, Vol. 115, Issue 41
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
journal, January 2004
- Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G.
- The Journal of Physical Chemistry B, Vol. 108, Issue 4
Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces
journal, July 2008
- Argyris, Dimitrios; Tummala, Naga Rajesh; Striolo, Alberto
- The Journal of Physical Chemistry C, Vol. 112, Issue 35
Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores
journal, July 2016
- Phan, Anh; Cole, David R.; Weiß, R. Gregor
- ACS Nano, Vol. 10, Issue 8
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996
- Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian
- Journal of the American Chemical Society, Vol. 118, Issue 45
Evidence for Island Structures as the Dominant Architecture of Asphaltenes
journal, April 2011
- Sabbah, Hassan; Morrow, Amy L.; Pomerantz, Andrew E.
- Energy & Fuels, Vol. 25, Issue 4
Effect of Asphaltene Structure on Association and Aggregation Using Molecular Dynamics
journal, April 2013
- Sedghi, Mohammad; Goual, Lamia; Welch, William
- The Journal of Physical Chemistry B, Vol. 117, Issue 18
Asphaltene Aggregation and Impact of Alkylphenols
journal, May 2014
- Goual, Lamia; Sedghi, Mohammad; Wang, Xiaoxiao
- Langmuir, Vol. 30, Issue 19
Role of ion-pair interactions on asphaltene stabilization by alkylbenzenesulfonic acids
journal, February 2015
- Goual, Lamia; Sedghi, Mohammad
- Journal of Colloid and Interface Science, Vol. 440
Quantitative Molecular Representation of Asphaltenes and Molecular Dynamics Simulation of Their Aggregation †
journal, March 2009
- Boek, Edo S.; Yakovlev, Dmitry S.; Headen, Thomas F.
- Energy & Fuels, Vol. 23, Issue 3
Molecular Insights into Glass Transition in Condensed Core Asphaltenes
journal, January 2017
- Venkataraman, Pradeep; Zygourakis, Kyriakos; Chapman, Walter G.
- Energy & Fuels, Vol. 31, Issue 2
Simulation of Asphaltene Aggregation through Molecular Dynamics: Insights and Limitations
journal, January 2017
- Headen, T. F.; Boek, E. S.; Jackson, G.
- Energy & Fuels, Vol. 31, Issue 2
A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984
- Nosé, Shūichi
- Molecular Physics, Vol. 52, Issue 2
Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985
- Hoover, William G.
- Physical Review A, Vol. 31, Issue 3
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
journal, June 1993
- Darden, Tom; York, Darrin; Pedersen, Lee
- The Journal of Chemical Physics, Vol. 98, Issue 12
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
journal, September 2015
- Abraham, Mark James; Murtola, Teemu; Schulz, Roland
- SoftwareX, Vol. 1-2
Experimental investigations of the wettability of clays and shales
journal, January 2009
- Borysenko, Artem; Clennell, Ben; Sedev, Rossen
- Journal of Geophysical Research, Vol. 114, Issue B7
Characterization of wettability alteration of calcite, quartz and kaolinite: Surface energy analysis
journal, July 2011
- Alipour Tabrizy, V.; Denoyel, R.; Hamouda, A. A.
- Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 384, Issue 1-3
Effect of Temperature on Wettability of Oil/Brine/Rock Systems
journal, April 2017
- Lu, Yingda; Najafabadi, Nariman Fathi; Firoozabadi, Abbas
- Energy & Fuels, Vol. 31, Issue 5
The wettability of mineral surfaces containing adsorbed asphaltene
journal, September 1991
- González, Gaspar; Moreira, Maria B. C.
- Colloids and Surfaces, Vol. 58, Issue 3
Solid–Liquid Work of Adhesion
journal, April 2017
- Tadmor, Rafael; Das, Ratul; Gulec, Semih
- Langmuir, Vol. 33, Issue 15
The Effect of Hydration on the Structure and Transport Properties of Confined Carbon Dioxide and Methane in Calcite Nanopores
journal, August 2018
- Mohammed, Sohaib; Gadikota, Greeshma
- Frontiers in Energy Research, Vol. 6
Transport Mechanism of Guest Methane in Water-Filled Nanopores
journal, May 2017
- Bui, Tai; Phan, Anh; Cole, David R.
- The Journal of Physical Chemistry C, Vol. 121, Issue 29
CO 2 –C 4 H 10 Mixtures Simulated in Silica Slit Pores: Relation between Structure and Dynamics
journal, June 2015
- Le, Thu; Striolo, Alberto; Cole, David R.
- The Journal of Physical Chemistry C, Vol. 119, Issue 27
Propane simulated in silica pores: Adsorption isotherms, molecular structure, and mobility
journal, January 2015
- Le, Thu; Striolo, Alberto; Cole, David R.
- Chemical Engineering Science, Vol. 121
Molecular dynamics simulations of oil transport through inorganic nanopores in shale
journal, May 2016
- Wang, Sen; Javadpour, Farzam; Feng, Qihong
- Fuel, Vol. 171
Molecular Dynamics Simulation of n -Alkanes and CO 2 Confined by Calcite Nanopores
journal, January 2018
- Santos, Mirella S.; Franco, Luís F. M.; Castier, Marcelo
- Energy & Fuels, Vol. 32, Issue 2
A molecular dynamics investigation into the adsorption behavior inside {001} kaolinite and {1014} calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water
journal, April 2017
- Fazelabdolabadi, Babak; Alizadeh-Mojarad, Aliasghar
- Applied Nanoscience, Vol. 7, Issue 5
Molecular dynamics study of interfacial properties in CO 2 enhanced oil recovery
journal, July 2018
- Wang, Runxi; Peng, Fengjie; Song, Kunlun
- Fluid Phase Equilibria, Vol. 467
Combined Experimental, Theoretical, and Molecular Simulation Approach for the Description of the Fluid-Phase Behavior of Hydrocarbon Mixtures within Shale Rocks
journal, April 2018
- Herdes, Carmelo; Petit, Camille; Mejía, Andres
- Energy & Fuels, Vol. 32, Issue 5
GCMC simulations on the adsorption mechanisms of CH4 and CO2 in K-illite and their implications for shale gas exploration and development
journal, July 2018
- Chen, Guohui; Lu, Shuangfang; Liu, Keyu
- Fuel, Vol. 224
Molecular simulations of competitive adsorption of carbon dioxide – methane mixture on illitic clay surfaces
journal, September 2018
- Chong, Leebyn; Myshakin, Evgeniy M.
- Fluid Phase Equilibria, Vol. 472
The role of calcite and silica interfaces on the aggregation and transport of asphaltenes in confinement
journal, January 2019
- Mohammed, Sohaib; Gadikota, Greeshma
- Journal of Molecular Liquids, Vol. 274
Ordering layers of [bmim][PF6] ionic liquid on graphite surfaces: Molecular dynamics simulation
journal, April 2008
- Maolin, Sha; Fuchun, Zhang; Guozhong, Wu
- The Journal of Chemical Physics, Vol. 128, Issue 13
Oil adsorption in shale nanopores and its effect on recoverable oil-in-place
journal, August 2015
- Wang, Sen; Feng, Qihong; Javadpour, Farzam
- International Journal of Coal Geology, Vol. 147-148
Asphaltene Adsorption, a Literature Review
journal, April 2014
- Adams, Jeramie J.
- Energy & Fuels, Vol. 28, Issue 5
Effect of CO 2 on the Interfacial and Transport Properties of Water/Binary and Asphaltenic Oils: Insights from Molecular Dynamics
journal, January 2018
- Mohammed, Sohaib; Mansoori, G. Ali
- Energy & Fuels, Vol. 32, Issue 4
Molecular insights on the interfacial and transport properties of supercritical CO2/brine/crude oil ternary system
journal, August 2018
- Mohammed, Sohaib; Mansoori, G. Ali
- Journal of Molecular Liquids, Vol. 263
Aggregation and Partitioning of Model Asphaltenes at Toluene−Water Interfaces: Molecular Dynamics Simulations
journal, October 2009
- Kuznicki, Tetyana; Masliyah, Jacob H.; Bhattacharjee, Subir
- Energy & Fuels, Vol. 23, Issue 10
Molecular Dynamics Simulations of Asphaltenes at the Oil–Water Interface: From Nanoaggregation to Thin-Film Formation
journal, January 2013
- Mikami, Yohei; Liang, Yunfeng; Matsuoka, Toshifumi
- Energy & Fuels, Vol. 27, Issue 4
Molecular Dynamics Simulation of Self-Aggregation of Asphaltenes at an Oil/Water Interface: Formation and Destruction of the Asphaltene Protective Film
journal, January 2015
- Liu, Juan; Zhao, Yapu; Ren, Sili
- Energy & Fuels, Vol. 29, Issue 2
Estimation of interfacial tension between organic liquids and water
journal, November 1993
- Demond, Avery H.; Lindner, Angela S.
- Environmental Science & Technology, Vol. 27, Issue 12
Measurement of Self-Diffusion Coefficient of Asphaltene in Pyridine by Pulsed Field Gradient Spin−Echo 1 H NMR
journal, September 2001
- Norinaga, Koyo; Wargardalam, Verina J.; Takasugi, Susumu
- Energy & Fuels, Vol. 15, Issue 5
MD simulation of self-diffusion and structure in some n-alkanes over a wide temperature range at high pressures
journal, July 2012
- Feng, Huajie; Gao, Wei; Nie, Jingjing
- Journal of Molecular Modeling, Vol. 19, Issue 1
Self-diffusion of toluene in polystyrene solutions
journal, October 1989
- Pickup, Stephen; Blum, Frank D.
- Macromolecules, Vol. 22, Issue 10
Synergistic Adsorption of Polyaromatic Compounds on Silica Surfaces Studied by Molecular Dynamics Simulation
journal, February 2018
- Xiong, Yong; Li, Zhen; Cao, Tiantian
- The Journal of Physical Chemistry C, Vol. 122, Issue 8