Dynamic Wettability Alteration of Calcite, Silica and Illite Surfaces in Subsurface Environments: A Case Study of Asphaltene Self-Assembly at Solid Interfaces

Mohammed, Sohaib; Gadikota, Greeshma

doi:10.1016/j.apsusc.2019.144516

Title: Dynamic Wettability Alteration of Calcite, Silica and Illite Surfaces in Subsurface Environments: A Case Study of Asphaltene Self-Assembly at Solid Interfaces

Journal Article · 15 November 2019 · Applied Surface Science

DOI: https://doi.org/10.1016/j.apsusc.2019.144516 · OSTI ID:1596103

^[1]; Gadikota, Greeshma ^[1]

Cornell Univ., Ithaca, NY (United States)

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.

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Research Organization:: 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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019285

OSTI ID:: 1596103

Journal Information:: Applied Surface Science, Vol. 505, Issue C; ISSN 0169-4332

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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References (104)

Wetting morphologies at microstructured surfaces Seemann, R.; Brinkmann, M.; Kramer, E. J. Proceedings of the National Academy of Sciences, Vol. 102, Issue 6 https://doi.org/10.1073/pnas.0407721102	journal	January 2005
Wetting and Dewetting of Complex Surface Geometries Herminghaus, Stephan; Brinkmann, Martin; Seemann, Ralf Annual Review of Materials Research, Vol. 38, Issue 1 https://doi.org/10.1146/annurev.matsci.38.060407.130335	journal	August 2008
Tunable wettability by counterion exchange at the surface of electrostatic self-assembled multilayers Wang, Liming; Lin, Yuan; Peng, Bo Chemical Communications, Issue 45 https://doi.org/10.1039/b813557f	journal	January 2008
Effect of Surface Wettability on the Adsorption of Proteins and Detergents Sigal, George B.; Mrksich, Milan; Whitesides, George M. Journal of the American Chemical Society, Vol. 120, Issue 14 https://doi.org/10.1021/ja970819l	journal	April 1998
Effects of surface wettability and contact time on protein adhesion to biomaterial surfaces Xu, Li-Chong; Siedlecki, Christopher A. Biomaterials, Vol. 28, Issue 22 https://doi.org/10.1016/j.biomaterials.2007.03.032	journal	August 2007
Effect of Surface Wettability on the Adhesion of Proteins Sethuraman, Ananthakrishnan; Han, Mina; Kane, Ravi S. Langmuir, Vol. 20, Issue 18 https://doi.org/10.1021/la049454q	journal	August 2004
Wettability alteration in chalk Standnes, Dag C.; Austad, Tor Journal of Petroleum Science and Engineering, Vol. 28, Issue 3 https://doi.org/10.1016/S0920-4105(00)00084-X	journal	November 2000
Wettability alteration and improved oil recovery by spontaneous imbibition of seawater into chalk: Impact of the potential determining ions Ca2+, Mg2+, and SO42− Zhang, Peimao; Tweheyo, Medad T.; Austad, Tor Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 301, Issue 1-3 https://doi.org/10.1016/j.colsurfa.2006.12.058	journal	July 2007
Adsorption of surfactants on minerals for wettability control in improved oil recovery processes Somasundaran, P.; Zhang, L. Journal of Petroleum Science and Engineering, Vol. 52, Issue 1-4 https://doi.org/10.1016/j.petrol.2006.03.022	journal	June 2006
Fundamental studies of crude oil–surface water interactions and its relationship to reservoir wettability Drummond, Carlos; Israelachvili, Jacob Journal of Petroleum Science and Engineering, Vol. 45, Issue 1-2 https://doi.org/10.1016/j.petrol.2004.04.007	journal	November 2004
Lotus effect in wetting and self-cleaning Zhang, Mingqian; Feng, Shile; Wang, Lei Biotribology, Vol. 5 https://doi.org/10.1016/j.biotri.2015.08.002	journal	March 2016
The dream of staying clean: Lotus and biomimetic surfaces Solga, Andreas; Cerman, Zdenek; Striffler, Boris F. Bioinspiration & Biomimetics, Vol. 2, Issue 4 https://doi.org/10.1088/1748-3182/2/4/S02	journal	October 2007
Wettability of Graphene Raj, Rishi; Maroo, Shalabh C.; Wang, Evelyn N. Nano Letters, Vol. 13, Issue 4 https://doi.org/10.1021/nl304647t	journal	March 2013
Wettability alteration of oil-wet carbonate by silica nanofluid Al-Anssari, Sarmad; Barifcani, Ahmed; Wang, Shaobin Journal of Colloid and Interface Science, Vol. 461 https://doi.org/10.1016/j.jcis.2015.09.051	journal	January 2016
Comparative Study of Using Nanoparticles for Enhanced Oil Recovery: Wettability Alteration of Carbonate Rocks Nazari Moghaddam, Rasoul; Bahramian, Alireza; Fakhroueian, Zahra Energy & Fuels, Vol. 29, Issue 4 https://doi.org/10.1021/ef5024719	journal	March 2015
Wettability Alteration of Calcite by Nonionic Surfactants Das, Soumik; Nguyen, Quoc; Patil, Pramod D. Langmuir, Vol. 34, Issue 36 https://doi.org/10.1021/acs.langmuir.8b02098	journal	August 2018
Wettability Alteration in a Tight Oil Reservoir Kathel, P.; Mohanty, K. K. Energy & Fuels, Vol. 27, Issue 11 https://doi.org/10.1021/ef4012752	journal	October 2013
Mechanistic study of wettability alteration of oil-wet sandstone surface using different surfactants Hou, Bao-feng; Wang, Ye-fei; Huang, Yong Applied Surface Science, Vol. 330 https://doi.org/10.1016/j.apsusc.2014.12.185	journal	March 2015
Molecular dynamics studies of interaction between asphaltenes and solvents Yaseen, Salah; Mansoori, G. Ali Journal of Petroleum Science and Engineering, Vol. 156 https://doi.org/10.1016/j.petrol.2017.05.018	journal	July 2017
Asphaltene aggregation due to waterflooding (A molecular dynamics study) Yaseen, Salah; Mansoori, G. Ali Journal of Petroleum Science and Engineering, Vol. 170 https://doi.org/10.1016/j.petrol.2018.06.043	journal	November 2018
Effects of Asphaltene Aggregation in Model Heptane–Toluene Mixtures on Stability of Water-in-Oil Emulsions McLean, Joseph D.; Kilpatrick, Peter K. Journal of Colloid and Interface Science, Vol. 196, Issue 1 https://doi.org/10.1006/jcis.1997.5177	journal	December 1997
Asphaltene Deposition during CO ₂ Injection and Pressure Depletion: A Visual Study Zanganeh, Peyman; Ayatollahi, Shahab; Alamdari, Abdolmohammad Energy & Fuels, Vol. 26, Issue 2 https://doi.org/10.1021/ef2012744	journal	January 2012
Modeling Study of CO ₂ -Induced Asphaltene Precipitation ^† Gonzalez, Doris L.; Vargas, Francisco M.; Hirasaki, George J. Energy & Fuels, Vol. 22, Issue 2 https://doi.org/10.1021/ef700369u	journal	March 2008
Study of Pressure and Temperature Effects on Asphaltene Stability in Presence of CO ₂ Verdier, Sylvain; Carrier, Hervé; Andersen, Simon I. Energy & Fuels, Vol. 20, Issue 4 https://doi.org/10.1021/ef050430g	journal	July 2006
Study on the Asphaltene Precipitation in CO ₂ Flooding: A Perspective from Molecular Dynamics Simulation Fang, Timing; Wang, Muhan; Li, Jiawei Industrial & Engineering Chemistry Research, Vol. 57, Issue 3 https://doi.org/10.1021/acs.iecr.7b03700	journal	January 2018
The influence of CO2 on the structure of confined asphaltenes in calcite nanopores Mohammed, Sohaib; Gadikota, Greeshma Fuel, Vol. 236 https://doi.org/10.1016/j.fuel.2018.08.124	journal	January 2019
Asphaltenes aggregation during petroleum reservoir air and nitrogen flooding Khalaf, Mohammed H.; Mansoori, G. Ali Journal of Petroleum Science and Engineering, Vol. 173 https://doi.org/10.1016/j.petrol.2018.10.037	journal	February 2019
A new insight into asphaltenes aggregation onset at molecular level in crude oil (an MD simulation study) Khalaf, Mohammed H.; Mansoori, G. Ali Journal of Petroleum Science and Engineering, Vol. 162 https://doi.org/10.1016/j.petrol.2017.12.045	journal	March 2018
Asphaltene aggregation onset during high-salinity waterflooding of reservoirs (a molecular dynamic study) Yaseen, Salah; Mansoori, G. Ali Petroleum Science and Technology, Vol. 36, Issue 21 https://doi.org/10.1080/10916466.2018.1506809	journal	September 2018
Wettability Alteration of Clay in Solid-Stabilized Emulsions Jiang, Tianmin; Hirasaki, George J.; Miller, Clarence A. Energy & Fuels, Vol. 25, Issue 6 https://doi.org/10.1021/ef2000079	journal	June 2011
Investigating wettability alteration due to asphaltene precipitation: Imprints in surface multifractal characteristics Sayyad Amin, J.; Nikooee, E.; Ayatollahi, Sh. Applied Surface Science, Vol. 256, Issue 21 https://doi.org/10.1016/j.apsusc.2010.04.036	journal	August 2010
Relaxation and relaxation exchange NMR to characterise asphaltene adsorption and wettability dynamics in siliceous systems Shikhov, Igor; Li, Rupeng; Arns, Christoph H. Fuel, Vol. 220 https://doi.org/10.1016/j.fuel.2018.02.059	journal	May 2018
Evaluation of Asphaltene Degradation on Highly Ordered TiO ₂ Nanotubular Arrays via Variations in Wettability Tang, Xinhu; Li, Dongyang Langmuir, Vol. 27, Issue 3 https://doi.org/10.1021/la104203f	journal	February 2011
Controlling Mineral Morphologies and Structures in Biological and Synthetic Systems Meldrum, Fiona C.; Cölfen, Helmut Chemical Reviews, Vol. 108, Issue 11 https://doi.org/10.1021/cr8002856	journal	November 2008
Influence of HCOO ^– on Calcite Growth from First-Principles Addari, Danilo; Satta, Alessandra The Journal of Physical Chemistry C, Vol. 119, Issue 34 https://doi.org/10.1021/acs.jpcc.5b04161	journal	August 2015
Deformation twinning and the role of amino acids and magnesium in calcite hardness from molecular simulation Côté, A. S.; Darkins, R.; Duffy, D. M. Physical Chemistry Chemical Physics, Vol. 17, Issue 31 https://doi.org/10.1039/C5CP03370E	journal	January 2015
Interaction of alcohols with the calcite surface Bovet, N.; Yang, M.; Javadi, M. S. Physical Chemistry Chemical Physics, Vol. 17, Issue 5 https://doi.org/10.1039/C4CP05235H	journal	January 2015
Advances in atomistic simulations of mineral surfaces Geysermans, P.; Noguera, C. Journal of Materials Chemistry, Vol. 19, Issue 42 https://doi.org/10.1039/b903642c	journal	January 2009
Molecular dynamics simulations of surfactants at the silica–water interface: Anionic vs nonionic headgroups Tummala, Naga Rajesh; Shi, Liu; Striolo, Alberto Journal of Colloid and Interface Science, Vol. 362, Issue 1 https://doi.org/10.1016/j.jcis.2011.06.033	journal	October 2011
Molecular Dynamics Simulation of Water/CO2-quartz Interfacial Properties: Application to Subsurface Gas Injection McCaughan, Jack; Iglauer, Stefan; Bresme, Fernando Energy Procedia, Vol. 37 https://doi.org/10.1016/j.egypro.2013.06.457	journal	January 2013
Molecular dynamics simulations of water on a hydrophilic silica surface at high air pressures Zambrano, H. A.; Walther, J. H.; Jaffe, R. L. Journal of Molecular Liquids, Vol. 198 https://doi.org/10.1016/j.molliq.2014.06.003	journal	October 2014
Potential for enhanced gas recovery and CO2 storage in the Marcellus Shale in the Eastern United States Godec, Michael; Koperna, George; Petrusak, Robin International Journal of Coal Geology, Vol. 118 https://doi.org/10.1016/j.coal.2013.05.007	journal	October 2013
Water contact angles on quartz surfaces under supercritical CO2 sequestration conditions: Experimental and molecular dynamics simulation studies Chen, Cong; Wan, Jiamin; Li, Weizhong International Journal of Greenhouse Gas Control, Vol. 42 https://doi.org/10.1016/j.ijggc.2015.09.019	journal	November 2015
Water Contact Angle Dependence with Hydroxyl Functional Groups on Silica Surfaces under CO ₂ Sequestration Conditions Chen, Cong; Zhang, Ning; Li, Weizhong Environmental Science & Technology, Vol. 49, Issue 24 https://doi.org/10.1021/acs.est.5b03646	journal	November 2015
Pressure and Temperature Dependence of Contact Angles for CO ₂ /Water/Silica Systems Predicted by Molecular Dynamics Simulations Chen, Cong; Dong, Bo; Zhang, Ning Energy & Fuels, Vol. 30, Issue 6 https://doi.org/10.1021/acs.energyfuels.6b00171	journal	May 2016
Contact angles from Young’s equation in molecular dynamics simulations Jiang, Hao; Müller-Plathe, Florian; Panagiotopoulos, Athanassios Z. The Journal of Chemical Physics, Vol. 147, Issue 8 https://doi.org/10.1063/1.4994088	journal	August 2017
Hydrogen bonds at silica–CO ₂ saturated water interface under geologic sequestration conditions Chen, Cong; Zhang, Ning; Li, Weizhong Molecular Physics, Vol. 114, Issue 20 https://doi.org/10.1080/00268976.2016.1203466	journal	July 2016
Interaction between hydroxyl group and water saturated supercritical CO 2 revealed by a molecular dynamics simulation study Chen, C.; Zhang, N.; Shen, W. J. Journal of Molecular Liquids, Vol. 231 https://doi.org/10.1016/j.molliq.2017.02.008	journal	April 2017
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 Iglauer, S.; Mathew, M. S.; Bresme, F. Journal of Colloid and Interface Science, Vol. 386, Issue 1 https://doi.org/10.1016/j.jcis.2012.06.052	journal	November 2012
Molecular Simulation of Carbon Dioxide, Brine, and Clay Mineral Interactions and Determination of Contact Angles Tenney, Craig M.; Cygan, Randall T. Environmental Science & Technology, Vol. 48, Issue 3 https://doi.org/10.1021/es404075k	journal	January 2014
Molecular Dynamics Methodology for the Evaluation of the Chemical Alteration of Wettability with Organosilanes Moncayo-Riascos, Ivan; de León, Jennifer; Hoyos, Bibian A. Energy & Fuels, Vol. 30, Issue 5 https://doi.org/10.1021/acs.energyfuels.5b02074	journal	December 2015
Atomistic Molecular Dynamics Simulations of Crude Oil/Brine Displacement in Calcite Mesopores Sedghi, Mohammad; Piri, Mohammad; Goual, Lamia Langmuir, Vol. 32, Issue 14 https://doi.org/10.1021/acs.langmuir.5b04713	journal	March 2016
Molecular dynamics simulation of wetting behavior at CO2/water/solid interfaces Liu, ShuYan; Yang, XiaoNing; Qin, Yan Chinese Science Bulletin, Vol. 55, Issue 21 https://doi.org/10.1007/s11434-010-3287-0	journal	July 2010
Molecular Dynamics Simulations of CO ₂ /Water/Quartz Interfacial Properties: Impact of CO ₂ Dissolution in Water Javanbakht, Gina; Sedghi, Mohammad; Welch, William Langmuir, Vol. 31, Issue 21 https://doi.org/10.1021/acs.langmuir.5b00445	journal	May 2015
Experimental investigation of main controls to methane adsorption in clay-rich rocks Ji, Liming; Zhang, Tongwei; Milliken, Kitty L. Applied Geochemistry, Vol. 27, Issue 12 https://doi.org/10.1016/j.apgeochem.2012.08.027	journal	December 2012
The importance of shale composition and pore structure upon gas storage potential of shale gas reservoirs Ross, Daniel J. K.; Marc Bustin, R. Marine and Petroleum Geology, Vol. 26, Issue 6 https://doi.org/10.1016/j.marpetgeo.2008.06.004	journal	June 2009
Nanoporosity Characteristics of Some Natural Clay Minerals and Soils Aringhieri, R. clays and clay minerals, Vol. 52, Issue 6 https://doi.org/10.1346/CCMN.2004.0520604	journal	December 2004
Molecular Simulations of Methane Adsorption Behavior in Illite Nanopores Considering Basal and Edge Surfaces Hao, Youzhi; Yuan, Lanfeng; Li, Peichao Energy & Fuels, Vol. 32, Issue 4 https://doi.org/10.1021/acs.energyfuels.8b00070	journal	January 2018
A New Transferable Forcefield for Simulating the Mechanics of CaCO ₃ Crystals Xiao, Shijun; Edwards, Scott A.; Gräter, Frauke The Journal of Physical Chemistry C, Vol. 115, Issue 41 https://doi.org/10.1021/jp202743v	journal	September 2011
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G. The Journal of Physical Chemistry B, Vol. 108, Issue 4 https://doi.org/10.1021/jp0363287	journal	January 2004
Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces Argyris, Dimitrios; Tummala, Naga Rajesh; Striolo, Alberto The Journal of Physical Chemistry C, Vol. 112, Issue 35 https://doi.org/10.1021/jp803234a	journal	July 2008
Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores Phan, Anh; Cole, David R.; Weiß, R. Gregor ACS Nano, Vol. 10, Issue 8 https://doi.org/10.1021/acsnano.6b02942	journal	July 2016
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Evidence for Island Structures as the Dominant Architecture of Asphaltenes Sabbah, Hassan; Morrow, Amy L.; Pomerantz, Andrew E. Energy & Fuels, Vol. 25, Issue 4 https://doi.org/10.1021/ef101522w	journal	April 2011
Effect of Asphaltene Structure on Association and Aggregation Using Molecular Dynamics Sedghi, Mohammad; Goual, Lamia; Welch, William The Journal of Physical Chemistry B, Vol. 117, Issue 18 https://doi.org/10.1021/jp401584u	journal	April 2013
Asphaltene Aggregation and Impact of Alkylphenols Goual, Lamia; Sedghi, Mohammad; Wang, Xiaoxiao Langmuir, Vol. 30, Issue 19 https://doi.org/10.1021/la500615k	journal	May 2014
Role of ion-pair interactions on asphaltene stabilization by alkylbenzenesulfonic acids Goual, Lamia; Sedghi, Mohammad Journal of Colloid and Interface Science, Vol. 440 https://doi.org/10.1016/j.jcis.2014.10.043	journal	February 2015
Quantitative Molecular Representation of Asphaltenes and Molecular Dynamics Simulation of Their Aggregation ^† Boek, Edo S.; Yakovlev, Dmitry S.; Headen, Thomas F. Energy & Fuels, Vol. 23, Issue 3 https://doi.org/10.1021/ef800876b	journal	March 2009
Molecular Insights into Glass Transition in Condensed Core Asphaltenes Venkataraman, Pradeep; Zygourakis, Kyriakos; Chapman, Walter G. Energy & Fuels, Vol. 31, Issue 2 https://doi.org/10.1021/acs.energyfuels.6b02322	journal	January 2017
Simulation of Asphaltene Aggregation through Molecular Dynamics: Insights and Limitations Headen, T. F.; Boek, E. S.; Jackson, G. Energy & Fuels, Vol. 31, Issue 2 https://doi.org/10.1021/acs.energyfuels.6b02161	journal	January 2017
A molecular dynamics method for simulations in the canonical ensemble Nosé, Shūichi Molecular Physics, Vol. 52, Issue 2 https://doi.org/10.1080/00268978400101201	journal	June 1984
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems Darden, Tom; York, Darrin; Pedersen, Lee The Journal of Chemical Physics, Vol. 98, Issue 12 https://doi.org/10.1063/1.464397	journal	June 1993
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers Abraham, Mark James; Murtola, Teemu; Schulz, Roland SoftwareX, Vol. 1-2 https://doi.org/10.1016/j.softx.2015.06.001	journal	September 2015
Experimental investigations of the wettability of clays and shales Borysenko, Artem; Clennell, Ben; Sedev, Rossen Journal of Geophysical Research, Vol. 114, Issue B7 https://doi.org/10.1029/2008JB005928	journal	January 2009
Characterization of wettability alteration of calcite, quartz and kaolinite: Surface energy analysis Alipour Tabrizy, V.; Denoyel, R.; Hamouda, A. A. Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 384, Issue 1-3 https://doi.org/10.1016/j.colsurfa.2011.03.021	journal	July 2011
Effect of Temperature on Wettability of Oil/Brine/Rock Systems Lu, Yingda; Najafabadi, Nariman Fathi; Firoozabadi, Abbas Energy & Fuels, Vol. 31, Issue 5 https://doi.org/10.1021/acs.energyfuels.7b00370	journal	April 2017
The wettability of mineral surfaces containing adsorbed asphaltene González, Gaspar; Moreira, Maria B. C. Colloids and Surfaces, Vol. 58, Issue 3 https://doi.org/10.1016/0166-6622(91)80229-H	journal	September 1991
Solid–Liquid Work of Adhesion Tadmor, Rafael; Das, Ratul; Gulec, Semih Langmuir, Vol. 33, Issue 15 https://doi.org/10.1021/acs.langmuir.6b04437	journal	April 2017
The Effect of Hydration on the Structure and Transport Properties of Confined Carbon Dioxide and Methane in Calcite Nanopores Mohammed, Sohaib; Gadikota, Greeshma Frontiers in Energy Research, Vol. 6 https://doi.org/10.3389/fenrg.2018.00086	journal	August 2018
Transport Mechanism of Guest Methane in Water-Filled Nanopores Bui, Tai; Phan, Anh; Cole, David R. The Journal of Physical Chemistry C, Vol. 121, Issue 29 https://doi.org/10.1021/acs.jpcc.7b02713	journal	May 2017
CO ₂ –C ₄ H ₁₀ Mixtures Simulated in Silica Slit Pores: Relation between Structure and Dynamics Le, Thu; Striolo, Alberto; Cole, David R. The Journal of Physical Chemistry C, Vol. 119, Issue 27 https://doi.org/10.1021/acs.jpcc.5b03160	journal	June 2015
Propane simulated in silica pores: Adsorption isotherms, molecular structure, and mobility Le, Thu; Striolo, Alberto; Cole, David R. Chemical Engineering Science, Vol. 121 https://doi.org/10.1016/j.ces.2014.08.022	journal	January 2015
Molecular dynamics simulations of oil transport through inorganic nanopores in shale Wang, Sen; Javadpour, Farzam; Feng, Qihong Fuel, Vol. 171 https://doi.org/10.1016/j.fuel.2015.12.071	journal	May 2016
Molecular Dynamics Simulation of n -Alkanes and CO ₂ Confined by Calcite Nanopores Santos, Mirella S.; Franco, Luís F. M.; Castier, Marcelo Energy & Fuels, Vol. 32, Issue 2 https://doi.org/10.1021/acs.energyfuels.7b02451	journal	January 2018
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 Fazelabdolabadi, Babak; Alizadeh-Mojarad, Aliasghar Applied Nanoscience, Vol. 7, Issue 5 https://doi.org/10.1007/s13204-017-0563-1	journal	April 2017
Molecular dynamics study of interfacial properties in CO 2 enhanced oil recovery Wang, Runxi; Peng, Fengjie; Song, Kunlun Fluid Phase Equilibria, Vol. 467 https://doi.org/10.1016/j.fluid.2018.03.022	journal	July 2018
Combined Experimental, Theoretical, and Molecular Simulation Approach for the Description of the Fluid-Phase Behavior of Hydrocarbon Mixtures within Shale Rocks Herdes, Carmelo; Petit, Camille; Mejía, Andres Energy & Fuels, Vol. 32, Issue 5 https://doi.org/10.1021/acs.energyfuels.8b00200	journal	April 2018
GCMC simulations on the adsorption mechanisms of CH4 and CO2 in K-illite and their implications for shale gas exploration and development Chen, Guohui; Lu, Shuangfang; Liu, Keyu Fuel, Vol. 224 https://doi.org/10.1016/j.fuel.2018.03.061	journal	July 2018
Molecular simulations of competitive adsorption of carbon dioxide – methane mixture on illitic clay surfaces Chong, Leebyn; Myshakin, Evgeniy M. Fluid Phase Equilibria, Vol. 472 https://doi.org/10.1016/j.fluid.2018.05.019	journal	September 2018
The role of calcite and silica interfaces on the aggregation and transport of asphaltenes in confinement Mohammed, Sohaib; Gadikota, Greeshma Journal of Molecular Liquids, Vol. 274 https://doi.org/10.1016/j.molliq.2018.10.163	journal	January 2019
Ordering layers of [bmim][PF6] ionic liquid on graphite surfaces: Molecular dynamics simulation Maolin, Sha; Fuchun, Zhang; Guozhong, Wu The Journal of Chemical Physics, Vol. 128, Issue 13 https://doi.org/10.1063/1.2898497	journal	April 2008
Oil adsorption in shale nanopores and its effect on recoverable oil-in-place Wang, Sen; Feng, Qihong; Javadpour, Farzam International Journal of Coal Geology, Vol. 147-148 https://doi.org/10.1016/j.coal.2015.06.002	journal	August 2015
Asphaltene Adsorption, a Literature Review Adams, Jeramie J. Energy & Fuels, Vol. 28, Issue 5 https://doi.org/10.1021/ef500282p	journal	April 2014
Effect of CO ₂ on the Interfacial and Transport Properties of Water/Binary and Asphaltenic Oils: Insights from Molecular Dynamics Mohammed, Sohaib; Mansoori, G. Ali Energy & Fuels, Vol. 32, Issue 4 https://doi.org/10.1021/acs.energyfuels.8b00488	journal	January 2018
Molecular insights on the interfacial and transport properties of supercritical CO2/brine/crude oil ternary system Mohammed, Sohaib; Mansoori, G. Ali Journal of Molecular Liquids, Vol. 263 https://doi.org/10.1016/j.molliq.2018.05.009	journal	August 2018
Aggregation and Partitioning of Model Asphaltenes at Toluene−Water Interfaces: Molecular Dynamics Simulations Kuznicki, Tetyana; Masliyah, Jacob H.; Bhattacharjee, Subir Energy & Fuels, Vol. 23, Issue 10 https://doi.org/10.1021/ef9004576	journal	October 2009
Molecular Dynamics Simulations of Asphaltenes at the Oil–Water Interface: From Nanoaggregation to Thin-Film Formation Mikami, Yohei; Liang, Yunfeng; Matsuoka, Toshifumi Energy & Fuels, Vol. 27, Issue 4 https://doi.org/10.1021/ef301610q	journal	January 2013
Molecular Dynamics Simulation of Self-Aggregation of Asphaltenes at an Oil/Water Interface: Formation and Destruction of the Asphaltene Protective Film Liu, Juan; Zhao, Yapu; Ren, Sili Energy & Fuels, Vol. 29, Issue 2 https://doi.org/10.1021/ef5019737	journal	January 2015
Estimation of interfacial tension between organic liquids and water Demond, Avery H.; Lindner, Angela S. Environmental Science & Technology, Vol. 27, Issue 12 https://doi.org/10.1021/es00048a004	journal	November 1993
Measurement of Self-Diffusion Coefficient of Asphaltene in Pyridine by Pulsed Field Gradient Spin−Echo ¹ H NMR Norinaga, Koyo; Wargardalam, Verina J.; Takasugi, Susumu Energy & Fuels, Vol. 15, Issue 5 https://doi.org/10.1021/ef0100597	journal	September 2001
MD simulation of self-diffusion and structure in some n-alkanes over a wide temperature range at high pressures Feng, Huajie; Gao, Wei; Nie, Jingjing Journal of Molecular Modeling, Vol. 19, Issue 1 https://doi.org/10.1007/s00894-012-1514-0	journal	July 2012
Self-diffusion of toluene in polystyrene solutions Pickup, Stephen; Blum, Frank D. Macromolecules, Vol. 22, Issue 10 https://doi.org/10.1021/ma00200a025	journal	October 1989
Synergistic Adsorption of Polyaromatic Compounds on Silica Surfaces Studied by Molecular Dynamics Simulation Xiong, Yong; Li, Zhen; Cao, Tiantian The Journal of Physical Chemistry C, Vol. 122, Issue 8 https://doi.org/10.1021/acs.jpcc.7b10907	journal	February 2018