1986 …2019
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Research Output 1986 2019

2019

Assessment of Modeling Uncertainties Using a Multistart Optimization Tool for Surface Complexation Equilibrium Parameters (MUSE)

Bompoti, N. M., Chrysochoou, M. & Machesky, M. L., Apr 18 2019, In : ACS Earth and Space Chemistry. 3, 4, p. 473-483 11 p.

Research output: Contribution to journalArticle

Complexation
complexation
Chromates
chromate
chromates

A Unified Surface Complexation Modeling Approach for Chromate Adsorption on Iron Oxides

Bompoti, N. M., Chrysochoou, M. & Machesky, M. L., Jun 4 2019, In : Environmental Science and Technology. 53, 11, p. 6352-6361 10 p.

Research output: Contribution to journalArticle

Chromates
chromate
Complexation
complexation
iron oxide

Experimentation and modeling of surface chemistry of the silica-water interface for low salinity waterflooding at elevated temperatures

Duffy, T. S., Raman, B., Hall, D. M., Machesky, M. L., Johns, R. T. & Lvov, S. N., Jun 5 2019, In : Colloids and Surfaces A: Physicochemical and Engineering Aspects. 570, p. 233-243 11 p.

Research output: Contribution to journalArticle

Well flooding
experimentation
salinity
Surface chemistry
Silicon Dioxide

Oxalic Acid Adsorption on Rutile: Molecular Dynamics and ab Initio Calculations

Biriukov, D., Kroutil, O., Kabeláč, M., Ridley, M. K., Machesky, M. L. & Předota, M., Jun 18 2019, In : Langmuir. 35, 24, p. 7617-7630 14 p.

Research output: Contribution to journalArticle

Oxalic Acid
oxalic acid
Oxalic acid
rutile
Molecular dynamics

Oxalic Acid Adsorption on Rutile: Experiments and Surface Complexation Modeling to 150 °c

Machesky, M. L., Ridley, M. K., Biriukov, D., Kroutil, O. & Předota, M., Jun 18 2019, In : Langmuir. 35, 24, p. 7631-7640 10 p.

Research output: Contribution to journalArticle

Oxalic Acid
oxalic acid
Oxalic acid
Complexation
rutile
2018

Adsorption of molecular and atomic ions on rutile surfaces from simulations using scaled charges

Biriukov, D., Predota, M., Kroutil, O., Kabelac, M., Ridley, M. & Machesky, M., 2018.

Research output: Contribution to conferencePaper

Adsorption of oxalic acid on rutile surfaces

Biriukov, D., Predota, M., Kroutil, O., Ridley, M. & Machesky, M., 2018.

Research output: Contribution to conferencePaper

Oxalic Acid
Oxalates
Adsorption
Surface-Active Agents
Paint

Carbonate adsorption on ferrihydrite under atmospheric conditions: Experimental and modeling

Bompoti, N., Chrysochoou, M., Villalobos, M. & Machesky, M., 2018.

Research output: Contribution to conferencePaper

ferrihydrite
adsorption
carbonate
modeling
iron oxide

Dave, Don, Moira, me and the HECC

Machesky, M., 2018.

Research output: Contribution to conferencePaper

1960s
1990s
Oak Ridge
Hydrogen
Forerunner
glyphosate
herbicide
drainage
river
acid

S(t)imulating collaboration with Dave Wesolowski: From alpha (rutile) to zeta (potential)

Predota, M., Machesky, M., Wesolowski, D. J. & Cummings, P., 2018.

Research output: Contribution to conferencePaper

rutile
water
electrokinetics
field theory (physics)
diffusivity

The MUSE: A multi- start optimization algorithm for surface complexation parameters in complex systems

Chrysochoou, M., Bompoti, N. & Machesky, M., 2018.

Research output: Contribution to conferencePaper

complexation
parameter
adsorption
chromate
ferrihydrite
2017

Calorimetric study of alkali and alkaline-earth cation adsorption and exchange at the quartz-solution interface

Allen, N., Machesky, M. L., Wesolowski, D. J. & Kabengi, N., Oct 15 2017, In : Journal of Colloid And Interface Science. 504, p. 538-548 11 p.

Research output: Contribution to journalArticle

Quartz
Alkalies
Cations
Ion exchange
Positive ions

Ion Exchange Thermodynamics at the Rutile-Water Interface: Flow Microcalorimetric Measurements and Surface Complexation Modeling of Na-K-Rb-Cl-NO3 Adsorption

Hawkins, T., Allen, N., Machesky, M. L., Wesolowski, D. J. & Kabengi, N., May 23 2017, In : Langmuir. 33, 20, p. 4934-4941 8 p.

Research output: Contribution to journalArticle

flow measurement
Flow measurement
Complexation
rutile
Ion exchange

Surface structure of ferrihydrite: Insights from modeling surface charge

Bompoti, N., Chrysochoou, M. & Machesky, M. L., Aug 5 2017, In : Chemical Geology. 464, p. 34-45 12 p.

Research output: Contribution to journalArticle

ferrihydrite
Surface charge
Surface structure
Protons
modeling
2016

Advances in Surface Complexation Modeling for Chromium Adsorption on Iron Oxide

Bompoti, N., Chrysochoou, M. & Machesky, M. L., Jan 1 2016, In : Geotechnical Special Publication. 2016-January, 273 GSP, p. 1-11 11 p.

Research output: Contribution to journalConference article

Complexation
Iron oxides
complexation
iron oxide
chromium

Molecular Origins of the Zeta Potential

Předota, M., Machesky, M. L. & Wesolowski, D. J., Oct 11 2016, In : Langmuir. 32, 40, p. 10189-10198 10 p.

Research output: Contribution to journalArticle

Zeta potential
electrokinetics
Electrostatics
rutile
Helmholtz equation
2015

Constrained Surface Complexation Modeling: Rutile in RbCl, NaCl, and NaCF3SO3 Media to 250 °C

Machesky, M. L., Předota, M., Ridley, M. K. & Wesolowski, D. J., Jul 9 2015, In : Journal of Physical Chemistry C. 119, 27, p. 15204-15215 12 p.

Research output: Contribution to journalArticle

Complexation
rutile
Molecular dynamics
molecular dynamics
Titration

Experimental study of strontium adsorption on anatase nanoparticles as a function of size with a density functional theory and CD model interpretation

Ridley, M. K., Machesky, M. L. & Kubicki, J. D., Jan 20 2015, In : Langmuir. 31, 2, p. 703-713 11 p.

Research output: Contribution to journalArticle

Strontium
Charge distribution
strontium
anatase
Titanium dioxide
2014

Adsorption of zwitterionic fluoroquinolone antibacterials to goethite: A charge distribution-multisite complexation model

Paul, T., Liu, J., Machesky, M. L. & Strathmann, T., Aug 15 2014, In : Journal of Colloid And Interface Science. 428, p. 63-72 10 p.

Research output: Contribution to journalArticle

Ofloxacin
Charge distribution
Fluoroquinolones
Complexation
Adsorption

Dielectric properties of water at rutile and graphite surfaces: Effect of molecular structure

Parez, S., Předota, M. & Machesky, M. L., Mar 6 2014, In : Journal of Physical Chemistry C. 118, 9, p. 4818-4834 17 p.

Research output: Contribution to journalArticle

Graphite
rutile
Dielectric properties
Molecular structure
dielectric properties
environmental technology
Ofloxacin
anatase
Fluoroquinolones
Photocatalysts
2013

Anatase nanoparticle surface reactivity in NaCl media: A CD-MUSIC model interpretation of combined experimental and density functional theory studies

Ridley, M. K., Machesky, M. L. & Kubicki, J. D., Jul 9 2013, In : Langmuir. 29, 27, p. 8572-8583 12 p.

Research output: Contribution to journalArticle

Charge distribution
anatase
Titanium dioxide
charge distribution
Density functional theory

Electric double layer at the rutile (110) surface. 4. effect of temperature and ph on the adsorption and dynamics of ions

Předota, M., Machesky, M. L., Wesolowski, D. J. & Cummings, P. T., Nov 7 2013, In : Journal of Physical Chemistry C. 117, 44, p. 22852-22866 15 p.

Research output: Contribution to journalArticle

rutile
Ions
Adsorption
Surface charge
adsorption
Dairies
Metabolites
Waste Water
metabolite
Estrogens
2012

Comment on "structure and dynamics of liquid water on rutile TiO 2 (110)"

Wesolowski, D. J., Sofo, J. O., Bandura, A. V., Zhang, Z., Mamontov, E., Předota, M., Kumar, N., Kubicki, J. D., Kent, P. R. C., Vlcek, L., Machesky, M. L., Fenter, P. A., Cummings, P. T., Anovitz, L. M., Skelton, A. A. & Rosenqvist, J., Apr 5 2012, In : Physical Review B - Condensed Matter and Materials Physics. 85, 16, 167401.

Research output: Contribution to journalReview article

rutile
Water
Liquids
liquids
water

Surface complexation of the zwitterionic fluoroquinolone antibiotic ofloxacin to nano-anatase TiO2 photocatalyst surfaces

Paul, T., Machesky, M. L. & Strathmann, T., Nov 6 2012, In : Environmental Science and Technology. 46, 21, p. 11896-11904 9 p.

Research output: Contribution to journalArticle

Ofloxacin
anatase
Fluoroquinolones
Photocatalysts
Complexation

Surface speciation of yttrium and neodymium sorbed on rutile: Interpretations using the charge distribution model

Ridley, M. K., Hiemstra, T., Machesky, M. L., Wesolowski, D. J. & van Riemsdijk, W. H., Oct 15 2012, In : Geochimica et Cosmochimica Acta. 95, p. 227-240 14 p.

Research output: Contribution to journalArticle

Neodymium
Yttrium
neodymium
yttrium
Charge distribution
2011

Comparison of cation adsorption by isostructural rutile and cassiterite

Machesky, M. L., Wesolowski, D., Rosenqvist, J., Předota, M., Vlcek, L., Ridley, M., Kohli, V., Zhang, Z., Fenter, P., Cummings, P., Lvov, S., Fedkin, M., Rodriguez-Santiago, V., Kubicki, J. & Bandura, A., Apr 19 2011, In : Langmuir. 27, 8, p. 4585-4593 9 p.

Research output: Contribution to journalArticle

rutile
Cations
Positive ions
Adsorption
cations

Degradation kinetics and mechanism of antibiotic ceftiofur in recycled water derived from a beef farm

Li, X., Zheng, W., Machesky, M. L., Yates, S. R. & Katterhenry, M., Sep 28 2011, In : Journal of Agricultural and Food Chemistry. 59, 18, p. 10176-10181 6 p.

Research output: Contribution to journalArticle

Beef
ceftiofur
Farms
beef
antibiotics
2010

Molecular dynamics simulations of rutile/aqueous solution interface

Předotav, M., Wesolowski, D. J., Machesky, M. L. & Cummings, P. T., Jan 1 2010, Water-Rock Interaction. CRC Press, p. 815-818 4 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

rutile
aqueous solution
temperature effect
computer simulation
ion

Molecular dynamics simulations of rutile/aqueous solution interface

Předota, M., Wesolowski, D. J., Machesky, M. L. & Cummings, P. T., 2010, Water-Rock Interaction - Proceedings of the 13th International Conference on Water-Rock Interaction, WRI-13. p. 815-818 4 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

rutile
aqueous solution
temperature effect
computer simulation
ion

Phosphorus speciation in stream bed sediments from an agricultural watershed: Solid-phase associations and sorption behavior

Machesky, M. L., Holm, T. R. & Slowikowski, J. A., May 6 2010, In : Aquatic Geochemistry. 16, 4, p. 639-662 24 p.

Research output: Contribution to journalArticle

stream bed
Watersheds
sorption
Phosphorus
phosphorus
2009

Adsorption of ions on zirconium oxide surfaces from aqueous solutions at high temperatures

Palmer, D. A., Machesky, M. L., Bénézeth, P., Wesolowski, D. J., Anovitz, L. M. & Deshon, J. C., Jul 1 2009, In : Journal of Solution Chemistry. 38, 7, p. 907-924 18 p.

Research output: Contribution to journalArticle

zirconium oxides
Adsorption
Vapor Pressure
Ions
aqueous solutions

Charging properties of cassiterite (α-SnO2) surfaces in NaCl and RbCl ionic media

Rosenqvist, J., Machesky, M. L., Vlcek, L., Cummings, P. T. & Wesolowski, D. J., Sep 15 2009, In : Langmuir. 25, 18, p. 10852-10862 11 p.

Research output: Contribution to journalArticle

charging
Complexation
Surface charge
Molecular dynamics
Protonation

Effect of amines on the surface charge properties of iron oxides

Bénézeth, P., Wesolowski, D. J., Palmer, D. A. & Machesky, M. L., Jul 1 2009, In : Journal of Solution Chemistry. 38, 7, p. 925-945 21 p.

Research output: Contribution to journalArticle

Surface Properties
Surface charge
iron oxides
Amines
amines

Inner-sphere complexation of cations at the rutile-water interface: A concise surface structural interpretation with the CD and MUSIC model

Ridley, M. K., Hiemstra, T., van Riemsdijk, W. H. & Machesky, M. L., Apr 1 2009, In : Geochimica et Cosmochimica Acta. 73, 7, p. 1841-1856 16 p.

Research output: Contribution to journalArticle

Charge distribution
rutile
Complexation
complexation
Cations
2008

Ion adsorption on metal oxide surfaces to hydrothermal conditions

Wesolowski, D. J., Machesky, M. L., Ridley, M. K., Palmer, D. A., Zhang, Z., Fenter, P., Předota, M. & Cummings, P. T., Dec 22 2008, ECS Transactions - Interfacial Electrochemistry and Chemistry in High Temperature Media. 27 ed. p. 167-180 14 p. (ECS Transactions; vol. 11, no. 27).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Sorption
Adsorption
Oxides
Positive ions
Ions

Surface protonation at the rutile (110) interface: Explicit incorporation of solvation structure within the refined MUSIC model framework

Machesky, M. L., Předota, M., Wesolowski, D. J., Vlcek, L., Cummings, P. T., Rosenqvist, J., Ridley, M. K., Kubicki, J. D., Bandura, A. V., Kumar, N. & Sofo, J. O., Nov 4 2008, In : Langmuir. 24, 21, p. 12331-12339 9 p.

Research output: Contribution to journalArticle

Protonation
Solvation
rutile
solvation
Molecular dynamics

The protonation behavior of metal oxide surfaces to hydrothermal conditions

Machesky, M. L., Wesolowski, D. J., Ridley, M. K., Palmer, D. A., Rosenqvist, J., Lvov, S. N., Fedkin, M., Pf̌edota, M. & Vlcek, L., Dec 22 2008, ECS Transactions - Interfacial Electrochemistry and Chemistry in High Temperature Media. 27 ed. p. 151-166 16 p. (ECS Transactions; vol. 11, no. 27).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Protonation
Oxides
Metals
2007

Electric double layer at metal oxide surfaces: Static properties of the cassiterite-water interface

Vlcek, L., Zhang, Z., Machesky, M. L., Fenter, P., Rosenqvist, J., Wesolowski, D. J., Anovitz, L. M., Predota, M. & Cummings, P. T., Apr 24 2007, In : Langmuir. 23, 9, p. 4925-4937 13 p.

Research output: Contribution to journalArticle

Oxides
metal oxides
Metals
Water
water

Structure of rutile TiO2 (1 1 0) in water and 1 molal Rb+ at pH 12: Inter-relationship among surface charge, interfacial hydration structure, and substrate structural displacements

Zhang, Z., Fenter, P., Sturchio, N. C., Bedzyk, M. J., Machesky, M. L. & Wesolowski, D. J., Feb 15 2007, In : Surface Science. 601, 4, p. 1129-1143 15 p.

Research output: Contribution to journalArticle

Surface charge
Hydration
rutile
hydration
Oxygen
2006

Chapter 12 Ion adsorption into the hydrothermal regime: experimental and modeling approaches

Machesky, M. L., Wesolowski, D. J., Palmer, D. A., Ridley, M. K., Bénézeth, P., Lvov, S. N. & Fedkin, M. V., Jan 1 2006, Interface Science and Technology. C ed. Elsevier, p. 324-358 35 p. (Interface Science and Technology; vol. 11, no. C).

Research output: Chapter in Book/Report/Conference proceedingChapter

Adsorption
Ions

Characterization and surface-reactivity of nanocrystalline anatase in aqueous solutions

Ridley, M. K., Hackley, V. A. & Machesky, M. L., Dec 19 2006, In : Langmuir. 22, 26, p. 10972-10982 11 p.

Research output: Contribution to journalArticle

Titration
anatase
titration
Titanium dioxide
Electrophoretic mobility

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, Z., Fenter, P., Kelly, S. D., Catalano, J. G., Bandura, A. V., Kubicki, J. D., Sofo, J. O., Wesolowski, D. J., Machesky, M. L., Sturchio, N. C. & Bedzyk, M. J., Aug 15 2006, In : Geochimica et Cosmochimica Acta. 70, 16, p. 4039-4056 18 p.

Research output: Contribution to journalArticle

X ray absorption spectroscopy
standing wave
atomic absorption spectroscopy
rutile
X-ray spectroscopy

Zn2+ and Sr2+ adsorption at the TiO2 (110)-electrolyte interface: Influence of ionic strength, coverage, and anions

Zhang, Z., Fenter, P., Cheng, L., Sturchio, N. C., Bedzyk, M. J., Machesky, M. L., Anovitz, L. M. & Wesolowski, D. J., Mar 1 2006, In : Journal of Colloid And Interface Science. 295, 1, p. 50-64 15 p.

Research output: Contribution to journalArticle

Ionic strength
Electrolytes
Anions
Negative ions
Ions
2005

Second-harmonic generation and theoretical studies of protonation at the water/α-TiO2 (1 1 0) interface

Fitts, J. P., Machesky, M. L., Wesolowski, D. J., Shang, X., Kubicki, J. D., Flynn, G. W., Heinz, T. F. & Eisenthal, K. B., Aug 15 2005, In : Chemical Physics Letters. 411, 4-6, p. 399-403 5 p.

Research output: Contribution to journalArticle

Protonation
Harmonic generation
harmonic generations
Water
water

Sediment quality and quantity issues related to the restoration of backwater lakes along the Illinois River waterway

Machesky, M. L., Slowikowski, J. A., Cahill, R. A., Bogner, W. C., Marlin, J. C., Holm, T. R. & Darmody, R. G., Jul 29 2005, In : Aquatic Ecosystem Health and Management. 8, 1, p. 33-40 8 p.

Research output: Contribution to journalArticle

Illinois River
backwater
waterways
lakes
sediments

Surface complexation of neodymium at the rutile-water interface: A potentiometric and modeling study in NaCl media to 250°C

Ridley, M. K., Machesky, M. L., Wesolowski, D. J. & Palmer, D. A., Jan 1 2005, In : Geochimica et Cosmochimica Acta. 69, 1, p. 63-81 19 p.

Research output: Contribution to journalArticle

Neodymium
neodymium
rutile
Complexation
complexation
2004

Electric double layer at the rutile (110) surface. 1. Structure of surfaces and interfacial water from molecular dynamics by use of ab initio potentials

Předota, M., Bandura, A. V., Cummings, P. T., Kubicki, J. D., Wesolowski, D. J., Chialvo, A. A. & Machesky, M. L., Aug 12 2004, In : Journal of Physical Chemistry B. 108, 32, p. 12049-12060 12 p.

Research output: Contribution to journalArticle

Molecular Dynamics Simulation
rutile
Molecular dynamics
molecular dynamics
Water