Publications
(Asai 2022A) - Asai, P.; Deo, M.; Jin, J.; Miller, J.D. and Butt, D., “Non-Equilibrium Molecular Dynamics Simulation to Evaluate the Effect of Confinement on Fluid Flow in Silica Nanopores,” Fuel, 317, 123373 (2022).
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(Sengul 2022A) - Sengul, M.Y., Ndayishimiye, A., Lee, W., Seo, J.-H., Fan, Z., Shin, Y.K., Gomez, E.D., Randall, C.A. and van Duin, A.C.T., "Atomistic level aqueous dissolution dynamics of NASICON-type Li1+xAlxTi2-x(PO4)3 (LATP)," Phys. Chem. Chem. Phys., 24 (7), 4125-4130 (2022).
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(Duong 2022A) - Duong, P.H.H., Shin, Y.K., Kuehl, V.A., Afroz, M.M., Hoberg, J.O., Parkinson, B.A., van Duin, A.C.T. and Li-Oakey, K.D., “Mechanistic Study of pH effect on organic solvent nanofiltration using carboxylated covalent organic framework as a modeling and experimental platform,” Sep. Purif. Technol., 282, 120028 (2022).
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(Dasgupta 2022A) - Dasgupta, N.; Chen, C. and van Duin, A.C.T., “Development and Application of ReaxFF Methodology for Understanding the Chemical Dynamics of Metal Carbonates in Aqueous Solutions,” Phys. Chem. Chem. Phys., 24(5), 3322-3337 (2022).
(Jin 2021A) - Jin, J.; Asai, P.; Wang, X.; Miller, J.D. and Deo, M., "Simulation and Analysis of Slip Flow of Water at Hydrophobic Silica Surfaces of Nanometer Slit Pores," Colloids Surf., A, 626, 127032 (2021).
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(Mohammed 2021D) - Mohammed, S.; Liu, M. and Gadikota, G., “Resolving the Organization of CO2 Molecules Confined in Silica Nanopores Using In-Situ Small-Angle Neutron Scattering and Molecular Dynamics Simulations,” Environ. Sci.: Nano, 8, 2006-2018 (2021).
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(Mohammed 2021C) - Mohammed, S.; Sunkara, A.K.; Casey Elizabeth Walike, C.E. and Gadikota, G., “The Role of Surface Hydrophobicity of Silica Surfaces on the Structure and Dynamics of CO2 and CH4 Confined in Silica Nanopores,” Front. Clim. (2021).
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(Muraleedharan 2021) - Muraleedharan, M. G.; Asgar, H.; Hahn, S. H.; Dasgupta, N.; Gadikota, G. and Adri C. T. van Duin, A.C.T., “Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 °C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements,” ACS Earth Space Chem., 5, 5, 1006-1019 (2021).
(Agrawal 2021) - Agrawal, S.; Elmehlawy, M. and Hoepfner, M. P., "Effect of Confinement on the Density and Diffusivity of Organic Molecules in Single-Digit Nanopores Relative to Bulk Fluid Behavior," The Journal of Physical Chemistry C (2021).
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(Mohammed 2021B) - Mohammed, S.; Asgar, H.; Deo, Benmore, C. J. and Gadikota, G., " Structure of Ice Confined in Silica Nanopores,” Phys. Chem. Chem. Phys. (2021).
(Edgin 2021) - Edgin, M.G.; Medina-Rodriguez, B.; Kaszuba, J.; Dewey, J. and Alvarado, V., “Geochemical reactions and alteration of pore architecture in saturated shale after injection of stimulation fluid,” Fuel, 120815 (2021).
(Rao 2021A) - Rao, Q.; Xia, Y.; Li, J.; McConnell; J., Sutherland, J. and Li, Z., “A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water,” Mol. Simul., (2021).
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(Asgar 2021A) - Asgar, H.; Jin, J.; Miller, J; Kuzmenko, I. and Gadikota, G., “Contrasting Thermally-Induced Structural and Microstructural Evolution of Alumino-Silicates with Tubular and Planar Arrangements: Case Study of Halloysite and Kaolinite,” Colloids Surf., A, 613, 126106 (2021).
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(Sen 2020) - Sen, S.; Risbud, S. and Bartl. M. "Thermodynamic and Kinetic Transitions of Liquids in Nanoconfinement," Acc. Chem. Res., 53(12), 2869-2878 (2020).
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(Mohammed 2020D) -Mohammed, S.; Asgar, H.; Kuzmenko, I. and Gadikota, G., "Self-Assembly of Silica Nanoparticles at Water Hydrocarbon Interfaces: Insights from In Operando Small-Angle X-ray Scattering Measurements and Molecular Dynamics Simulations," Energy Fuels, 34(10), 12545-12555 (2020).
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(Mohammed 2020C) -Mohammed, S.; Liu, M.; Liu, Y. and Gadikota, G., “Probing the Core-Shell Organization of Nano-Confined Methane in Cylindrical Silica Pores Using In-Situ Small-Angle Neutron Scattering and Molecular Dynamics Simulations,” Energy Fuels, 34(12), 15246-15256 (2020).
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(Dasgupta 2020C) - Dasgupta, N.; Shin, Y.K.; Fedkin, M. and van Duin, A.C.T., "ReaxFF molecular dynamics simulations of electrolyte water systems at supercritical temperature," Journal of Chemical Physics 152, 204502 (2020).
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(Asgar 2020B) - Asgar, H.; Seifert, S.; Kuzmenko, I.; Bartl, M. and Gadikota, G., “Mechanistic insights into the colloidal assembly of mesoporous silica using in-operando cross-scale X-ray scattering and spectroscopic measurements,” Materiala, 12, 100764 (2020).
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(Vo 2020B) - Vo, T.; He, B.; Blum, M.; Damone, A. and Newell, P., “Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF,” Comput. Mater. Sci., 183, 109881 (2020).
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(Dasgupta 2020B) - Dasgupta, N.; Yilmaz, D.E.; van Duin, A.C.T., “Simulations of the Biodegradation of Citrate based polymers using accelerated reactive molecular dynamics,” J. Phys. Chem. B, 124(25), 5311–5322 (2020).
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(Goral 2020B) - Goral, J.; Panja, P.; Deo, M.; Andrew, M.; Linden, S.; Schwarz, J.-O. and Wiegmann, A., “Confinement Effect on Porosity and Permeability of Shales,” Sci. Rep., 10(49) (2020).
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(Hahn 2020) - Hahn, S.; Liu, H.; Kim, S. and van Duin, A.C.T., “Atomistic Understanding of Surface Wear Process of Sodium Silicate Glass in Dry versus Humid Environments,” J. Am. Ceram. Soc., 103(5), 3060– 3069, (2020).
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(He 2020) - He, B.; Schuler, L. and Newell, P., “A numerical-homogenization based phase-field fracture modeling of linear elastic heterogeneous porous media,” Comput. Mater. Sci., 176, 109519 (2020).
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(Li 2020) - Li, J.; Rao, Q.; Xia, Y.; Hoepfner, M. and Deo, M., “Confinement-mediated phase behavior of hydrocarbon fluids: Insights from Monte Carlo simulations,” Langmuir, 36(26), 7277-7288 (2020).
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(Xia 2020C) - Xia, Y.; Cho, H.; Deo, M.; Risbud, S.; Bartl, M. and Sen, S., “Layer-by-Layer Freezing of Nanoconfined Water,” Sci. Rep., 10, 5327 (2020).
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(Xia 2020B) - Xia, Y.; Cho, H.; Risbud, S.; Bartl, M. and Sen, S., “Coexistence of Structural and Dynamical Heterogeneity in Liquids Under Nanoconfinement,” Front. Phys., 8(130), doi: 10.3389/fphy, (2020).
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(Mohammed 2020B) - Mohammed, S. and Gadikota, G., “Exploring the Role of Inorganic and Organic Interfaces on CO2 and CH4 Partitioning: Case Study of Silica, Illite, Calcite, and Kerogen Nanopores on Gas Adsorption and Nanoscale Transport Behaviors,” Energy Fuels, 34(3), 3578-3590 (2020).
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(Goral 2020A) - Goral, J.; Deo, M.; McLennan, J.; Huang, H. and Mattson, E. “Macro- and micro-compression testing of shales,” J. Pet. Sci. Eng., 191, 107034 (2020).
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(Atmani 2020) - Atmani, L.; Valdenaire, P.-L.; Pellenq, R.; Bichara, C.; Van Damme, H.; van Duin, A.C.T.; Ulm, F.-J. and Lessale, J.-M, “Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose,” Energy Fuels, 34(2), 1537-1547 (2020).
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(Dasgupta 2020A) - Dasgupta, N.; Shin, Y.; Fedkin, M. and van Duin, A.C.T., “ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature,” Comput. Mater. Sci., 172, 109349 (2020).
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(Asgar 2020A) - Asgar, H.; Semeykina, V.; Hunt, M.; Mohammed, S.; Kuzmenko, I.; Zharov, I. and Gadikota, G., “Thermally-Induced morphological evolution of spherical silica nanoparticles using in-operando X-ray scattering measurements,” Colloids Surf., A, 586, 124260 (2020).
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(Jin 2020) - Jin, J.; Wang, X.; Wick, C.; Dang, L. and Miller, J., “Silica Surface States and Their Wetting Characteristics,” Surf. Innovations, 8(3), 145-157 (2020).
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(Muraleedharan 2020B) - Muraleedharan, M.; Asgar, H.; Mohammed, S.; Gadikota, G. and van Duin, A.C.T., “Elucidating Thermally Induced Structural and Chemical Transformations in Kaolinite Using Reactive Molecular Dynamics Simulations and X-ray Scattering Measurements,” Chem. Mater., 32(2), 651–662 (2020).
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(Xia 2020) - Xia, Y.; Blumers, A.; Li, Z.; Luo, L.; Tang, Y.-H.; Kane, J.; Goral, J.; Huang, H.; Deo, M. and Andrew, M., “A GPU-accelerated package for simulation of flow in nanoporous source rocks with many-body dissipative particle dynamics,” Comput. Phys. Commun., 247, 106874 (2020).
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(Ndayishimiye 2020) - Ndayishimiye, A.; Sengul, M.; Bang, S.; Tsuji, K.; Takashima, K.; de Beauvoir, T.; Thibaut, J.-M.; Denux, D.; Ellisalde, C.; van Duin, A.C.T.; Goglio, G. and Randall, C., “Low temperature sintering of Zinc Oxide: A comparative study between hydrothermal sintering and the cold sintering process,” J. Eur. Ceram. Soc., 40(4), 1312-1324 (2020).
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(Deng 2020) - Deng, L.; Urata, S.; Takimoto, Y.; Miyjima, T.; Hahn, S.H.; van Duin, A.C.T. and Du, J., “Structural Features of Sodium Silicate Glasses from Rigid Ion and ReaxFF Reactive Force Field Based Molecular Dynamics Simulations,” J. Am. Ceram. Soc., 103(3), 1600-1614 (2020).
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(Vo 2020A) - Vo, T.; Reeder, B.; Damone, A. and Newell, P., “Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamic Study,” Nanomaterials, 10(1), 54 (2020).
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(Muraleedharan 2020A) - Muraleedharan, M.; Herz-Thyhsen, R.; Dewey, J.; Kaszuba, J. and van Duin, A. C.T., “Understanding the chemistry of cation leaching in illite/water interfacial system using reactive molecular dynamics simulations and hydrothermal experiments,” Acta Materiala, 186, 564-574 (2020).
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(Mohammed 2020A) - Mohammed, S. and Gadikota, G., “The Influence of Self-Assembly of Polyaromatic Macromolecules on the Dynamic Wettability Alteration of Calcite, Silica and Illite Surfaces,” Appl. Surf. Sci., 505, 144516 (2020).
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(Goral 2019) - Goral, J.; Walton, I.; Andrew, M. and Deo, M., “Pore system characterization of organic-rich shales using nanoscale resolution 3D imaging,” Fuel, 258, 116049 (2019).
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(Gao 2019) - Gao, Y.; Shin, Y.K.; Martinez, D.; Manogharan, G. and van Duin, A.C.T., “A ReaxFF Molecular Dynamics Study of Molecular-Level Interactions During Binder Jetting 3D-Printing,” Phys. Chem. Chem. Phys., 21(38), 21517-21529 (2019).
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(Mohammed 2019) - Mohammed, S. and Gadikota, G., “CO2-Induced displacement and diffusive transport of shale geofluids in silica nanopores of varying sizes,” J. CO2 Util., 32, 37-45 (2019).
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(Asgar 2019) - Aasgar, H.; Ilvansky, J. and Gadikota, G., “Designing CO2‐Responsive Multifunctional Nanoscale Fluids with Tunable Hydrogel Behavior for Subsurface Energy Recovery,” Energy Fuels, 33(7), 5988-5995 (2019).
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(Mei 2019) - Mei, H.; Yang, Y.; van Duin, A.C.T.; Sinnott, S.B.; Mauro, J.C.; Liu, L. and Fu, Z., “Effects of Water on the Mechanical Properties of Silica Glass using Molecular Dynamics,” Acta Materiala, 178, 36-44 (2019).
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(Ganeshan 2019) - Ganeshan, K.; Hossain, M.J. and van Duin, A.C.T., “Multiply Accelerated ReaxFF Molecular Dynamics: Coupling Parallel Replica Dynamics with Collective Variable Hyper Dynamics,” Mol. Simul., 45(14-15), 1265-1272 (2019).
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(Lin 2019) - Lin, C.-L. and Miller, J., “Spatial characterization of heterogeneous nanopore surfaces from XCT scans of Niobrara shale,” Colloids Surf. A, 572, 129 - 137 (2019).
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(Sengul 2019) - Sengul, M.Y.; Guo, J.; Randall, C.A. and van Duin, A.C.T., “Water-Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study,” Angew. Chem., Int. Ed. , 58(36), 12420-12424 (2019).
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