Bridging molecular-scale interfacial science with continuum-scale models

Ilgen, Anastasia G.; Borguet, Eric; Geiger, Franz M.; Gibbs, Julianne M.; Grassian, Vicki H.; Jun, Young-Shin; Kabengi, Nadine; Kubicki, James D.

doi:10.1038/s41467-024-49598-y

Bridging molecular-scale interfacial science with continuum-scale models

Journal Article · Sat Jun 22 00:00:00 EDT 2024 · Nature Communications

DOI:https://doi.org/10.1038/s41467-024-49598-y· OSTI ID:2397387

^[1]; ^[2]; ^[3]; ^[4]; ^[5]; ^[6]; ^[7]; ^[8]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Temple Univ., Philadelphia, PA (United States)
Northwestern Univ., Evanston, IL (United States)
Univ. of Alberta, Edmonton, AB (Canada)
Univ. of California, San Diego, CA (United States)
Washington Univ., St. Louis, MO (United States)
Georgia State Univ., Atlanta, GA (United States)
Univ. of Texas at El Paso, TX (United States)

Solid–water interfaces are crucial for clean water, conventional and renewable energy, and effective nuclear waste management. However, reflecting the complexity of reactive interfaces in continuum-scale models is a challenge, leading to oversimplified representations that often fail to predict real-world behavior. This is because these models use fixed parameters derived by averaging across a wide physicochemical range observed at the molecular scale. Recent studies have revealed the stochastic nature of molecular-level surface sites that define a variety of reaction mechanisms, rates, and products even across a single surface. To bridge the molecular knowledge and predictive continuum-scale models, we propose to represent surface properties with probability distributions rather than with discrete constant values derived by averaging across a heterogeneous surface. This conceptual shift in continuum-scale modeling requires exponentially rising computational power. By incorporating our molecular-scale understanding of solid–water interfaces into continuum-scale models we can pave the way for next generation critical technologies and novel environmental solutions.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: NA0003525; SC0023342; SC0023390

OSTI ID:: 2397387

Report Number(s):: SAND--2024-08818J

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 15; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (101)

Age dependence of mineral dissolution and precipitation rates Reeves, Daniel; Rothman, Daniel H. Global Biogeochemical Cycles, Vol. 27, Issue 3 https://doi.org/10.1002/gbc.20082	journal	September 2013
Toward catchment hydro‐biogeochemical theories Li, Li; Sullivan, Pamela L.; Benettin, Paolo WIREs Water, Vol. 8, Issue 1 https://doi.org/10.1002/wat2.1495	journal	December 2020
A Single-Site Model for Divalent Transition and Heavy Metal Adsorption over a Range of Metal Concentrations Criscenti, Louise J.; Sverjensky, Dimitri A. Journal of Colloid and Interface Science, Vol. 253, Issue 2 https://doi.org/10.1006/jcis.2002.8529	journal	September 2002
Polarization of water molecules at a charged interface: second harmonic studies of the silica/water interface Ong, Shaowei; Zhao, Xiaolin; Eisenthal, Kenneth B. Chemical Physics Letters, Vol. 191, Issue 3-4 https://doi.org/10.1016/0009-2614(92)85309-X	journal	April 1992
The dissolution kinetics of amorphous silica into sodium chloride solutions: effects of temperature and ionic strength Icenhower, Jonathan P.; Dove, Patricia M. Geochimica et Cosmochimica Acta, Vol. 64, Issue 24 https://doi.org/10.1016/S0016-7037(00)00487-7	journal	December 2000
The impact of mineral reactive surface area variation on simulated mineral reactions and reaction rates Qin, Fanqi; Beckingham, Lauren E. Applied Geochemistry, Vol. 124 https://doi.org/10.1016/j.apgeochem.2020.104852	journal	January 2021
An integrated flow microcalorimetry, infrared spectroscopy and density functional theory approach to the study of chromate complexation on hematite and ferrihdyrite Kabengi, Nadine J.; Chrysochoou, Maria; Bompoti, Nefeli Chemical Geology, Vol. 464 https://doi.org/10.1016/j.chemgeo.2017.01.017	journal	August 2017
Kinetic concepts for quantitative prediction of fluid-solid interactions Luttge, Andreas; Arvidson, Rolf S.; Fischer, Cornelius Chemical Geology, Vol. 504 https://doi.org/10.1016/j.chemgeo.2018.11.016	journal	January 2019
Ionic surface propensity controls pH in nanopores Zhu, Yaguang; Derami, Hamed Gholami; Gupta, Prashant Chem, Vol. 8, Issue 11 https://doi.org/10.1016/j.chempr.2022.07.021	journal	November 2022
Catalyst: The roles of chemistry in clean water for all Jun, Young-Shin Chem, Vol. 9, Issue 6 https://doi.org/10.1016/j.chempr.2023.04.002	journal	June 2023
Reversed Hofmeister series—The rule rather than the exception Schwierz, Nadine; Horinek, Dominik; Sivan, Uri Current Opinion in Colloid & Interface Science, Vol. 23 https://doi.org/10.1016/j.cocis.2016.04.003	journal	June 2016
Second-harmonic generation and theoretical studies of protonation at the water/α-TiO2 (110) interface Fitts, Jeffrey P.; Machesky, Michael L.; Wesolowski, David J. Chemical Physics Letters, Vol. 411, Issue 4-6 https://doi.org/10.1016/j.cplett.2005.03.152	journal	August 2005
Application of surface complexation modeling on adsorption of uranium at water-solid interface: A review Sun, Yubing; Li, Ying Environmental Pollution, Vol. 278 https://doi.org/10.1016/j.envpol.2021.116861	journal	June 2021
Interactions of biopolymers with silica surfaces: Force measurements and electronic structure calculation studies Kwon, Kideok D.; Vadillo-Rodriguez, Virginia; Logan, Bruce E. Geochimica et Cosmochimica Acta, Vol. 70, Issue 15 https://doi.org/10.1016/j.gca.2006.05.016	journal	August 2006
Structure of hydrated Zn2+ at the rutile TiO2 (110)-aqueous solution interface: Comparison of X-ray standing wave, X-ray absorption spectroscopy, and density functional theory results Zhang, Zhan; Fenter, Paul; Kelly, Shelly D. Geochimica et Cosmochimica Acta, Vol. 70, Issue 16 https://doi.org/10.1016/j.gca.2006.06.325	journal	August 2006
How predictable are dissolution rates of crystalline material? Fischer, Cornelius; Arvidson, Rolf S.; Lüttge, Andreas Geochimica et Cosmochimica Acta, Vol. 98 https://doi.org/10.1016/j.gca.2012.09.011	journal	December 2012
Testing hypotheses of albite dissolution mechanisms at near-equilibrium using Si isotope tracers Zhu, Chen; Zhang, Yilun; Rimstidt, J. Donald Geochimica et Cosmochimica Acta, Vol. 303 https://doi.org/10.1016/j.gca.2021.03.023	journal	June 2021
Effective kinetics driven by dynamic concentration gradients under coupled transport and reaction Le Traon, Charlotte; Aquino, Tomás; Bouchez, Camille Geochimica et Cosmochimica Acta, Vol. 306 https://doi.org/10.1016/j.gca.2021.04.033	journal	August 2021
Improved kinetics for mineral dissolution reactions in pore-scale reactive transport modeling Schabernack, Jonas; Fischer, Cornelius Geochimica et Cosmochimica Acta, Vol. 334 https://doi.org/10.1016/j.gca.2022.08.003	journal	October 2022
Pore-scale numerical simulation of low salinity water flooding using the lattice Boltzmann method Akai, Takashi; Blunt, Martin J.; Bijeljic, Branko Journal of Colloid and Interface Science, Vol. 566 https://doi.org/10.1016/j.jcis.2020.01.065	journal	April 2020
Reactive transport modeling for CO2 geological sequestration Xu, Tianfu; Zheng, Liange; Tian, Hailong Journal of Petroleum Science and Engineering, Vol. 78, Issue 3-4 https://doi.org/10.1016/j.petrol.2011.09.005	journal	September 2011
Heterogeneous Nucleation and Growth of Nanoparticles at Environmental Interfaces Jun, Young-Shin; Kim, Doyoon; Neil, Chelsea W. Accounts of Chemical Research, Vol. 49, Issue 9 https://doi.org/10.1021/acs.accounts.6b00208	journal	August 2016
Structure–Activity Map of Ceria Nanoparticles, Nanocubes, and Mesoporous Architectures Sayle, Thi X. T.; Caddeo, Francesco; Zhang, Xueqiang Chemistry of Materials, Vol. 28, Issue 20 https://doi.org/10.1021/acs.chemmater.6b02536	journal	August 2016
Oxide– and Silicate–Water Interfaces and Their Roles in Technology and the Environment Bañuelos, José Leobardo; Borguet, Eric; Brown, Gordon E. Chemical Reviews, Vol. 123, Issue 10 https://doi.org/10.1021/acs.chemrev.2c00130	journal	May 2023
The Multiple States of Environmental DNA and What Is Known about Their Persistence in Aquatic Environments Mauvisseau, Quentin; Harper, Lynsey R.; Sander, Michael Environmental Science & Technology, Vol. 56, Issue 9 https://doi.org/10.1021/acs.est.1c07638	journal	April 2022
Incorporating Nanoscale Effects into a Continuum-Scale Reactive Transport Model for CO ₂ -Deteriorated Cement Li, Qingyun; Steefel, Carl I.; Jun, Young-Shin Environmental Science & Technology, Vol. 51, Issue 18 https://doi.org/10.1021/acs.est.7b00594	journal	September 2017
A Unified Surface Complexation Modeling Approach for Chromate Adsorption on Iron Oxides Bompoti, Nefeli Maria; Chrysochoou, Maria; Machesky, Michael L. Environmental Science & Technology, Vol. 53, Issue 11 https://doi.org/10.1021/acs.est.9b01183	journal	May 2019
Dissolved Organic Matter Affects Arsenic Mobility and Iron(III) (hydr)oxide Formation: Implications for Managed Aquifer Recharge Wu, Xuanhao; Bowers, Brandon; Kim, Doyoon Environmental Science & Technology, Vol. 53, Issue 24 https://doi.org/10.1021/acs.est.9b04873	journal	October 2019
Fe³⁺ Addition Promotes Arsenopyrite Dissolution and Iron(III) (Hydr)oxide Formation and Phase Transformation Neil, Chelsea W.; Jun, Young-Shin Environmental Science & Technology Letters, Vol. 3, Issue 1 https://doi.org/10.1021/acs.estlett.5b00311	journal	December 2015
Moving beyond the Solvent-Tip Approximation to Determine Site-Specific Variations of Interfacial Water Structure through 3D Force Microscopy Nakouzi, Elias; Stack, Andrew G.; Kerisit, Sebastien The Journal of Physical Chemistry C, Vol. 125, Issue 2 https://doi.org/10.1021/acs.jpcc.0c07901	journal	December 2020
Structure of the Silica/Divalent Electrolyte Interface: Molecular Insight into Charge Inversion with Increasing pH Rashwan, Mokhtar; Rehl, Benjamin; Sthoer, Adrien The Journal of Physical Chemistry C, Vol. 124, Issue 49 https://doi.org/10.1021/acs.jpcc.0c09747	journal	November 2020
Bimodal or Trimodal? The Influence of Starting pH on Site Identity and Distribution at the Low Salt Aqueous/Silica Interface Darlington, Akemi M.; Gibbs-Davis, Julianne M. The Journal of Physical Chemistry C, Vol. 119, Issue 29 https://doi.org/10.1021/acs.jpcc.5b02480	journal	July 2015
Bimodal Acidity at the Amorphous Silica/Water Interface Pfeiffer-Laplaud, Morgane; Costa, Dominique; Tielens, Frederik The Journal of Physical Chemistry C, Vol. 119, Issue 49 https://doi.org/10.1021/acs.jpcc.5b02854	journal	November 2015
Water Structure at the Buried Silica/Aqueous Interface Studied by Heterodyne-Detected Vibrational Sum-Frequency Generation Myalitsin, Anton; Urashima, Shu-hei; Nihonyanagi, Satoshi The Journal of Physical Chemistry C, Vol. 120, Issue 17 https://doi.org/10.1021/acs.jpcc.6b03275	journal	April 2016
Bovine Serum Albumin Adsorption on TiO₂ Nanoparticle Surfaces: Effects of pH and Coadsorption of Phosphate on Protein–Surface Interactions and Protein Structure Xu, Zhenzhu; Grassian, Vicki H. The Journal of Physical Chemistry C, Vol. 121, Issue 39 https://doi.org/10.1021/acs.jpcc.7b07525	journal	September 2017
Relating Interfacial Order to Sum Frequency Generation with Ab Initio Simulations of the Aqueous Al ₂ O ₃ (0001) and (112̅0) Interfaces DelloStritto, Mark; Piontek, Stefan M.; Klein, Michael L. The Journal of Physical Chemistry C, Vol. 122, Issue 37 https://doi.org/10.1021/acs.jpcc.8b02809	journal	August 2018
Salinity-Induced Reduction of Interfacial Energies and Kinetic Factors during Calcium Carbonate Nucleation on Quartz Li, Qingyun; Jun, Young-Shin The Journal of Physical Chemistry C, Vol. 123, Issue 23 https://doi.org/10.1021/acs.jpcc.9b00378	journal	May 2019
Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability Rehl, Benjamin; Gibbs, Julianne M. The Journal of Physical Chemistry Letters, Vol. 12, Issue 11 https://doi.org/10.1021/acs.jpclett.0c03565	journal	March 2021
A New Imaginary Term in the Second-Order Nonlinear Susceptibility from Charged Interfaces Ma, Emily; Ohno, Paul E.; Kim, Jeongmin The Journal of Physical Chemistry Letters, Vol. 12, Issue 24 https://doi.org/10.1021/acs.jpclett.1c01103	journal	June 2021
pH-Dependent Inversion of Hofmeister Trends in the Water Structure of the Electrical Double Layer DeWalt-Kerian, Emma L.; Kim, Sun; Azam, Md. Shafiul The Journal of Physical Chemistry Letters, Vol. 8, Issue 13 https://doi.org/10.1021/acs.jpclett.7b01005	journal	June 2017
The Topmost Water Structure at a Charged Silica/Aqueous Interface Revealed by Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy Urashima, Shu-hei; Myalitsin, Anton; Nihonyanagi, Satoshi The Journal of Physical Chemistry Letters, Vol. 9, Issue 14 https://doi.org/10.1021/acs.jpclett.8b01650	journal	June 2018
Surface Site Density of Synthetic Goethites and Its Relationship to Atomic Surface Roughness and Crystal Size Livi, Kenneth J. T.; Villalobos, Mario; Ramasse, Quentin Langmuir, Vol. 39, Issue 1 https://doi.org/10.1021/acs.langmuir.2c02818	journal	December 2022
Surface Adsorption of Suwannee River Humic Acid on TiO₂ Nanoparticles: A Study of pH and Particle Size Jayalath, Sanjaya; Wu, Haibin; Larsen, Sarah C. Langmuir, Vol. 34, Issue 9 https://doi.org/10.1021/acs.langmuir.8b00300	journal	January 2018
Implementing Heterogeneous Crystal Surface Reactivity in Reactive Transport Simulations: The Example of Calcite Dissolution Karimzadeh, Lotfollah; Fischer, Cornelius ACS Earth and Space Chemistry, Vol. 5, Issue 9 https://doi.org/10.1021/acsearthspacechem.1c00099	journal	August 2021
Attenuated Total Reflection-Fourier Transform Infrared and Atomic Force Microscopy-Infrared Spectroscopic Investigation of Suwannee River Fulvic Acid and Its Interactions with α-FeOOH Kim, Deborah; Grassian, Vicki H. ACS Earth and Space Chemistry, Vol. 6, Issue 1 https://doi.org/10.1021/acsearthspacechem.1c00288	journal	December 2021
Effects of Phosphate, Silicate, and Bicarbonate on Arsenopyrite Dissolution and Secondary Mineral Precipitation Wu, Xuanhao; Burnell, Samantha; Neil, Chelsea W. ACS Earth and Space Chemistry, Vol. 4, Issue 4 https://doi.org/10.1021/acsearthspacechem.9b00273	journal	February 2020
Real-Space Charge Density Profiling of Electrode–Electrolyte Interfaces with Angstrom Depth Resolution Bonagiri, Lalith Krishna Samanth; Panse, Kaustubh S.; Zhou, Shan ACS Nano, Vol. 16, Issue 11 https://doi.org/10.1021/acsnano.2c10819	journal	November 2022
In Situ Observations of Nanoparticle Early Development Kinetics at Mineral−Water Interfaces Jun, Young-Shin; Lee, Byeongdu; Waychunas, Glenn A. Environmental Science & Technology, Vol. 44, Issue 21 https://doi.org/10.1021/es101491e	journal	November 2010
Formation of Iron(III) (Hydr)oxides on Polyaspartate- and Alginate-Coated Substrates: Effects of Coating Hydrophilicity and Functional Group Ray, Jessica R.; Lee, Byeongdu; Baltrusaitis, Jonas Environmental Science & Technology, Vol. 46, Issue 24 https://doi.org/10.1021/es302124g	journal	December 2012
Water Chemistry Impacts on Arsenic Mobilization from Arsenopyrite Dissolution and Secondary Mineral Precipitation: Implications for Managed Aquifer Recharge Neil, Chelsea W.; Yang, Y. Jeffrey; Schupp, Don Environmental Science & Technology, Vol. 48, Issue 8 https://doi.org/10.1021/es405119q	journal	March 2014
Interfacial Energies for Heterogeneous Nucleation of Calcium Carbonate on Mica and Quartz Li, Qingyun; Fernandez-Martinez, Alejandro; Lee, Byeongdu Environmental Science & Technology, Vol. 48, Issue 10 https://doi.org/10.1021/es405141j	journal	May 2014
Different Arsenate and Phosphate Incorporation Effects on the Nucleation and Growth of Iron(III) (Hydr)oxides on Quartz Neil, Chelsea W.; Lee, Byeongdu; Jun, Young-Shin Environmental Science & Technology, Vol. 48, Issue 20 https://doi.org/10.1021/es503251z	journal	October 2014
In Situ FTIR-ATR Analysis and Titration of Carboxylic Acid-Terminated SAMs Gershevitz, Olga; Sukenik, Chaim N. Journal of the American Chemical Society, Vol. 126, Issue 2 https://doi.org/10.1021/ja037610u	journal	January 2004
Interfacial Acidities, Charge Densities, Potentials, and Energies of Carboxylic Acid-Functionalized Silica/Water Interfaces Determined by Second Harmonic Generation Konek, Christopher T.; Musorrafiti, Michael J.; Al-Abadleh, Hind A. Journal of the American Chemical Society, Vol. 126, Issue 38 https://doi.org/10.1021/ja0474300	journal	September 2004
Jammed Acid−Base Reactions at Interfaces Gibbs-Davis, Julianne M.; Kruk, Jennifer J.; Konek, Christopher T. Journal of the American Chemical Society, Vol. 130, Issue 46 https://doi.org/10.1021/ja804302s	journal	November 2008
Elucidating the Bimodal Acid−Base Behavior of the Water−Silica Interface from First Principles Leung, Kevin; Nielsen, Ida M. B.; Criscenti, Louise J. Journal of the American Chemical Society, Vol. 131, Issue 51 https://doi.org/10.1021/ja906190t	journal	December 2009
Probing Heterogeneous Charge Distributions at the α-Al ₂ O ₃ (0001)/H ₂ O Interface Piontek, Stefan M.; DelloStritto, Mark; Mandal, Bijoya Journal of the American Chemical Society, Vol. 142, Issue 28 https://doi.org/10.1021/jacs.0c01366	journal	July 2020
Water Structure in the Electrical Double Layer and the Contributions to the Total Interfacial Potential at Different Surface Charge Densities Rehl, Benjamin; Ma, Emily; Parshotam, Shyam Journal of the American Chemical Society, Vol. 144, Issue 36 https://doi.org/10.1021/jacs.2c01830	journal	August 2022
Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces Tuladhar, Aashish; Dewan, Shalaka; Pezzotti, Simone Journal of the American Chemical Society, Vol. 142, Issue 15 https://doi.org/10.1021/jacs.9b13273	journal	April 2020
On Inverse Adsorption Chromatography. 2. Determination of Isotherms and Heats of Adsorption as well as Energy Distributions of Adsorption Sites Bakaev, V. A.; Bakaeva, T. I.; Pantano, C. G. The Journal of Physical Chemistry C, Vol. 111, Issue 20 https://doi.org/10.1021/jp067735w	journal	May 2007
Aluminosilicate Dissolution Kinetics: A General Stochastic Model Zhang, Li; Lüttge, Andreas The Journal of Physical Chemistry B, Vol. 112, Issue 6 https://doi.org/10.1021/jp073430l	journal	February 2008
Hydrogen-Bond Structure and Dynamics at the Interface between Water and Carboxylic Acid-Functionalized Self-Assembled Monolayers ^† Winter, Nicolas; Vieceli, John; Benjamin, Ilan The Journal of Physical Chemistry B, Vol. 112, Issue 2 https://doi.org/10.1021/jp0734833	journal	January 2008
Defect Structure of Ultrathin Ceria Films on Pt(111): Atomic Views from Scanning Tunnelling Microscopy Grinter, David C.; Ithnin, Roslinda; Pang, Chi L. The Journal of Physical Chemistry C, Vol. 114, Issue 40 https://doi.org/10.1021/jp102895k	journal	June 2010
Exponential Sensitivity and Speciation of Al(III), Sc(III), Y(III), La(III), and Gd(III) at Fused Silica/Water Interfaces Jordan, David S.; Saslow, Sarah A.; Geiger, Franz M. The Journal of Physical Chemistry A, Vol. 115, Issue 50 https://doi.org/10.1021/jp208843v	journal	December 2011
A New Hypothesis for the Dissolution Mechanism of Silicates Kubicki, James D.; Sofo, Jorge O.; Skelton, Adam A. The Journal of Physical Chemistry C, Vol. 116, Issue 33 https://doi.org/10.1021/jp300623v	journal	August 2012
Kinetic Monte Carlo Simulations of Silicate Dissolution: Model Complexity and Parametrization Kurganskaya, Inna; Luttge, Andreas The Journal of Physical Chemistry C, Vol. 117, Issue 47 https://doi.org/10.1021/jp408845m	journal	November 2013
Structures and Energetics of Erbium Chloride Complexes in Aqueous Solution Soderholm, L.; Skanthakumar, S.; Wilson, Richard E. The Journal of Physical Chemistry A, Vol. 113, Issue 22 https://doi.org/10.1021/jp9012366	journal	June 2009
Free Energy Relationships in the Electric Double Layer and Alkali Earth Speciation at the Fused Silica/Water Interface Malin, Jessica N.; Holland, Joseph G.; Geiger, Franz M. The Journal of Physical Chemistry C, Vol. 113, Issue 41 https://doi.org/10.1021/jp905881h	journal	September 2009
Specific Cation Effects on the Bimodal Acid–Base Behavior of the Silica/Water Interface Azam, Md. Shafiul; Weeraman, Champika N.; Gibbs-Davis, Julianne M. The Journal of Physical Chemistry Letters, Vol. 3, Issue 10 https://doi.org/10.1021/jz300255x	journal	April 2012
Experimental Correlation Between Interfacial Water Structure and Mineral Reactivity Dewan, Shalaka; Yeganeh, Mohsen S.; Borguet, Eric The Journal of Physical Chemistry Letters, Vol. 4, Issue 11 https://doi.org/10.1021/jz4007417	journal	May 2013
Environmentally Abundant Anions Influence the Nucleation, Growth, Ostwald Ripening, and Aggregation of Hydrous Fe(III) Oxides Hu, Yandi; Lee, Byeongdu; Bell, Christopher Langmuir, Vol. 28, Issue 20 https://doi.org/10.1021/la300791w	journal	May 2012
Hydrophobicity of Hydroxylated Amorphous Fused Silica Surfaces Isaienko, Oleksandr; Borguet, Eric Langmuir, Vol. 29, Issue 25 https://doi.org/10.1021/la401259r	journal	June 2013
Structure of Water at Charged Interfaces: A Molecular Dynamics Study Dewan, Shalaka; Carnevale, Vincenzo; Bankura, Arindam Langmuir, Vol. 30, Issue 27 https://doi.org/10.1021/la5011055	journal	June 2014
Mapping the electrostatic force field of single molecules from high-resolution scanning probe images Hapala, Prokop; Švec, Martin; Stetsovych, Oleksandr Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11560	journal	May 2016
Evidence for auto-catalytic mineral dissolution from surface-specific vibrational spectroscopy Schaefer, Jan; Backus, Ellen H. G.; Bonn, Mischa Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05762-9	journal	August 2018
Towards single-species selectivity of membranes with subnanometre pores Epsztein, Razi; DuChanois, Ryan M.; Ritt, Cody L. Nature Nanotechnology, Vol. 15, Issue 6 https://doi.org/10.1038/s41565-020-0713-6	journal	June 2020
Environmental dimensions of the protein corona Wheeler, Korin E.; Chetwynd, Andrew J.; Fahy, Kira M. Nature Nanotechnology, Vol. 16, Issue 6 https://doi.org/10.1038/s41565-021-00924-1	journal	June 2021
Water at charged interfaces Gonella, Grazia; Backus, Ellen H. G.; Nagata, Yuki Nature Reviews Chemistry, Vol. 5, Issue 7 https://doi.org/10.1038/s41570-021-00293-2	journal	June 2021
Direct assessment of the acidity of individual surface hydroxyls Wagner, Margareta; Meyer, Bernd; Setvin, Martin Nature, Vol. 592, Issue 7856 https://doi.org/10.1038/s41586-021-03432-3	journal	April 2021
The apparent activation energy and pre-exponential kinetic factor for heterogeneous calcium carbonate nucleation on quartz Li, Qingyun; Jun, Young-Shin Communications Chemistry, Vol. 1, Issue 1 https://doi.org/10.1038/s42004-018-0056-5	journal	September 2018
Water orientation and hydrogen-bond structure at the fluorite/water interface Khatib, Rémi; Backus, Ellen H. G.; Bonn, Mischa Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep24287	journal	April 2016
Defining silica–water interfacial chemistry under nanoconfinement using lanthanides Ilgen, Anastasia G.; Kabengi, Nadine; Leung, Kevin Environmental Science: Nano, Vol. 8, Issue 2 https://doi.org/10.1039/D0EN00971G	journal	January 2021
Engineered defects in cerium oxides: tuning chemical reactivity for biomedical, environmental, & energy applications Seal, Sudipta; Jeyaranjan, Aadithya; Neal, Craig J. Nanoscale, Vol. 12, Issue 13 https://doi.org/10.1039/D0NR01203C	journal	January 2020
Interaction of beta-lactoglobulin and bovine serum albumin with iron oxide (α-Fe₂O₃) nanoparticles in the presence and absence of pre-adsorbed phosphate Ustunol, Irem B.; Coward, Elizabeth K.; Quirk, Eleanor Environmental Science: Nano, Vol. 8, Issue 10 https://doi.org/10.1039/D1EN00388G	journal	January 2021
Molecular hydrophobicity at a macroscopically hydrophilic surface Cyran, Jenée D.; Donovan, Michael A.; Vollmer, Doris Proceedings of the National Academy of Sciences, Vol. 116, Issue 5 https://doi.org/10.1073/pnas.1819000116	journal	January 2019
Ion correlations drive charge overscreening and heterogeneous nucleation at solid–aqueous electrolyte interfaces Lee, Sang Soo; Koishi, Ayumi; Bourg, Ian C. Proceedings of the National Academy of Sciences, Vol. 118, Issue 32 https://doi.org/10.1073/pnas.2105154118	journal	August 2021
The Monte Carlo Method Metropolis, Nicholas; Ulam, S. Journal of the American Statistical Association, Vol. 44, Issue 247 https://doi.org/10.1080/01621459.1949.10483310	journal	September 1949
The influence of concentration on specific ion effects at the silica/water interface Azam, Md Shafiul; Darlington, Akemi; Gibbs-Davis, Julianne M. Journal of Physics: Condensed Matter, Vol. 26, Issue 24 https://doi.org/10.1088/0953-8984/26/24/244107	journal	May 2014
Adsorption of bovine serum albumin on silicon dioxide nanoparticles: Impact of p H on nanoparticle–protein interactions Givens, Brittany E.; Diklich, Nina D.; Fiegel, Jennifer Biointerphases, Vol. 12, Issue 2 https://doi.org/10.1116/1.4982598	journal	June 2017
Direct observation of anisotropic growth of water films on minerals driven by defects and surface tension Yalcin, Sibel Ebru; Legg, Benjamin A.; Yeşilbaş, Merve Science Advances, Vol. 6, Issue 30 https://doi.org/10.1126/sciadv.aaz9708	journal	July 2020
Optical imaging of surface chemistry and dynamics in confinement Macias-Romero, Carlos; Nahalka, Igor; Okur, Halil I. Science, Vol. 357, Issue 6353 https://doi.org/10.1126/science.aal4346	journal	July 2017
Environmental Aspects of Oxide Nanoparticles: Probing Oxide Nanoparticle Surface Processes Under Different Environmental Conditions Sit, Izaac; Wu, Haibin; Grassian, Vicki H. Annual Review of Analytical Chemistry, Vol. 14, Issue 1 https://doi.org/10.1146/annurev-anchem-091420-092928	journal	July 2021
Classical and Nonclassical Nucleation and Growth Mechanisms for Nanoparticle Formation Jun, Young-Shin; Zhu, Yaguang; Wang, Ying Annual Review of Physical Chemistry, Vol. 73, Issue 1 https://doi.org/10.1146/annurev-physchem-082720-100947	journal	April 2022
Adsorption at Nanoconfined Solid–Water Interfaces Ilgen, Anastasia G.; Leung, Kevin; Criscenti, Louise J. Annual Review of Physical Chemistry, Vol. 74, Issue 1 https://doi.org/10.1146/annurev-physchem-083022-030802	journal	April 2023
Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles Kubicki, James D.; Kabengi, Nadine; Chrysochoou, Maria Geochemical Transactions, Vol. 19, Issue 1 https://doi.org/10.1186/s12932-018-0053-8	journal	March 2018
Probing the Lipid Membrane Dipole Potential by Atomic Force Microscopy Yang, Yi; Mayer, Kathryn M.; Wickremasinghe, Nissanka S. Biophysical Journal, Vol. 95, Issue 11 https://doi.org/10.1529/biophysj.108.136507	journal	December 2008
The dissolution kinetics of quartz in sodium chloride solutions at 25 degrees to 300 degrees C Dove, P. M. American Journal of Science, Vol. 294, Issue 6 https://doi.org/10.2475/ajs.294.6.665	journal	June 1994
The role of electrolyte anions (ClO 4 (super -) , NO 3 (super -) , and Cl (super -) ) in divalent metal (M (super 2+) ) adsorption on oxide and hydroxide surfaces in salt solutions Criscenti, L. J. American Journal of Science, Vol. 299, Issue 10 https://doi.org/10.2475/ajs.299.10.828	journal	December 1999
Dissolution rate variability at carbonate surfaces: 4D X-ray micro-tomography and stochastic modeling investigations Guren, Marthe Grønlie; Renard, François; Noiriel, Catherine Frontiers in Water, Vol. 5 https://doi.org/10.3389/frwa.2023.1185608	journal	June 2023
A Statistical Approach for Analysis of Dissolution Rates Including Surface Morphology Trindade Pedrosa, Elisabete; Kurganskaya, Inna; Fischer, Cornelius Minerals, Vol. 9, Issue 8 https://doi.org/10.3390/min9080458	journal	July 2019
Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles Kubicki, James; Kabengi, Nadine; Chrysochoou, Maria figshare https://doi.org/10.6084/m9.figshare.c.4020517	collection	January 2018

Similar Records

Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

Technical Report · Sat Oct 01 00:00:00 EDT 2011 · OSTI ID:1030400

Continuum prediction of scale-dependent, anisotropic fluctuating kinetic energy in gas-solid flows

Journal Article · Wed Apr 18 00:00:00 EDT 2018 · Chemical Engineering Science · OSTI ID:1832982

Machine Learning for Adaptive Model Refinement to Bridge Scales

Technical Report · Thu Apr 15 00:00:00 EDT 2021 · OSTI ID:1769741

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
computational chemistry
environmental chemistry
geochemistry

Bridging molecular-scale interfacial science with continuum-scale models

Citation Formats

References (101)

Similar Records

Related Subjects