Modeling of sorption processes at surfaces and interfaces of minerals and organoclays

Daniel Tunega
University of Natural Resources and Applied Life Sciences Vienna (BOKU Wien)
Institute for Soil Research, BOKU

VSC project / type: 70544 / funded

VSC-4 / status: 2019-10-22 - 2020-10-21 / active
VSC-3 / status: 2015-04-17 - 2020-10-19 / active
VSC-2 / status: 2014-05-19 - 2019-07-01 / finished

Publications:

  • Ondruch Pavel, Kucerik Jiri, Tunega Daniel, Silva Nadeesha J., Aquino Adelia J. A., Schaumann Gabriele E.
    Influence of water molecule bridges on sequestration of phenol in soil organic matter of sapric histosol
    ENVIRONMENTAL CHEMISTRY 16, 541 (2019)

  • Petrov Drazen, Tunega Daniel, Gerzabek Martin H., Oostenbrink Chris
    Molecular modelling of sorption processes of a range of diverse small organic molecules in Leonardite humic acid
    EUROPEAN JOURNAL OF SOIL SCIENCE None, (2019)

  • Tunega Daniel, Gerzabek Martin H., Haberhauer Georg, Lischka Hans, Solc Roland, Aquino Adelia J. A.
    Adsorption process of polar and nonpolar compounds in a nanopore model of humic substances
    EUROPEAN JOURNAL OF SOIL SCIENCE None, (2019)

  • Shancita I., Campbell Loudon Lee, Wu Chi-Chin, Aquino Adelia J. A., Walck Scott D., Tunega Daniel, Pantoya Michelle L.
    Effect of Hydration on Promoting Oxidative Reactions with Aluminum Oxide and Oxyhydroxide Nanoparticles
    JOURNAL OF PHYSICAL CHEMISTRY C 123, 15017 (2019)

  • Ridley Moira K., Lischka Hans, Tunega Daniel, Aquino Adelia J. A.
    Solvent effect on Al(III) hydrolysis constants from density functional theory
    MOLECULAR PHYSICS 117, 1507 (2019)

  • Scholtzova Eva, Tunega Daniel
    Density functional theory study of the stability of the tetrabutylphosphonium and tetrabutylammonium montmorillonites
    CLAY MINERALS 54, 41 (2019)

  • Laurent Christophe V. F. P., Breslmayr Erik, Tunega Daniel, Ludwig Roland, Oostenbrink Chris
    Interaction between Cellobiose Dehydrogenase and Lytic Polysaccharide Monooxygenase
    BIOCHEMISTRY 58, 1226 (2019)

  • Scholtzova Eva, Jankovic L'ubos, Tunega Daniel
    Stability of Tetrabutylphosphonium Beidellite Organoclay
    JOURNAL OF PHYSICAL CHEMISTRY C 122, 8380 (2018)

  • Padhye Richa, Aquino Adelia J. A., Tunega Daniel, Pantoya Michelle L.
    Fluorination of an Alumina Surface: Modeling Aluminum-Fluorine Reaction Mechanisms
    ACS APPLIED MATERIALS & INTERFACES 9, 24290 (2017)

  • Kubicki James D., Tunega Daniel, Kraemer Stephan
    A density functional theory investigation of oxalate and Fe(II) adsorption onto the (010) goethite surface with implications for ligand- and reduction-promoted dissolution
    CHEMICAL GEOLOGY 464, 14 (2017)

  • Aquino Adelia J. A., Tunega Daniel
    Ab lnitio Molecular Dynamics Simulations on the Hydrated Structures of Na+-Nafion Models
    JOURNAL OF PHYSICAL CHEMISTRY C 121, 11215 (2017)

  • Petrov Drazen, Tunega Daniel, Gerzabek Martin H., Oostenbrink Chris
    Molecular Dynamics Simulations of the Standard Leonardite Humic Acid: Microscopic Analysis of the Structure and Dynamics
    ENVIRONMENTAL SCIENCE & TECHNOLOGY 51, 5414 (2017)

  • Pasalic Hasan, Aquino Adelia J. A., Tunega Daniel, Haberhauer Georg, Gerzabek Martin H., Lischka Hans
    Cation-pi interactions in competition with cation microhydration: a theoretical study of alkali metal cation-pyrene complexes
    JOURNAL OF MOLECULAR MODELING 23, 131 (2017)

  • Scholtzova Eva, Madejova Jana, Jankovic L'ubos, Tunega Daniel
    STRUCTURAL AND SPECTROSCOPIC CHARACTERIZATION OF MONTMORILLONITE INTERCALATED WITH N-BUTYLAMMONIUM CATIONS (N=1-4) - MODELING AND EXPERIMENTAL STUDY
    CLAYS AND CLAY MINERALS 64, 401 (2016)

  • Schampera B., Tunega D., Solc R., Woche S. K., Mikutta R., Wirth R., Dultz S., Guggenberger G.
    External surface structure of organoclays analyzed by transmission electron microscopy and X-ray photoelectron spectroscopy in combination with molecular dynamics simulations
    JOURNAL OF COLLOID AND INTERFACE SCIENCE 478, 188 (2016)

  • Padhye Richa, Aquino Adelia J. A., Tunega Daniel, Pantoya Michelle L.
    Effect of Polar Environments on the Aluminum Oxide Shell Surrounding Aluminum Particles: Simulations of Surface Hydroxyl Bonding and Charge
    ACS APPLIED MATERIALS & INTERFACES 8, 13926 (2016)

  • Schampera B., Solc R., Tunega D., Dultz S.
    Experimental and molecular dynamics study on anion diffusion in organically modified bentonite
    APPLIED CLAY SCIENCE 120, 91 (2016)

  • Schampera B., Solc R., Woche S. K., Mikutta R., Dultz S., Guggenberger G., Tunega D.
    Surface structure of organoclays as examined by X-ray photoelectron spectroscopy and molecular dynamics simulations
    CLAY MINERALS 50, 353 (2015)

  • Suendermann Axel, Solc Roland, Tunega Daniel, Haberhauer Georg, Gerzabek Martin H., Oostenbrink Chris
    Vienna Soil-Organic-Matter Modeler-Generating condensed-phase models of humic substances
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING 62, 253 (2015)

  • Scholtzova Eva, Kuckova Lenka, Kozisek Jozef, Tunega Daniel
    Structural and spectroscopic characterization of ettringite mineral-combined DFT and experimental study
    JOURNAL OF MOLECULAR STRUCTURE 1100, 215 (2015)

  • Scholtzova Eva, Tunega Daniel, Speziale Sergio
    Mechanical properties of ettringite and thaumasite-DFT and experimental study
    CEMENT AND CONCRETE RESEARCH 77, 9 (2015)

  • Solc Roland, Tunega Daniel, Gerzabek Martin H., Woche Susanne K., Bachmann Joerg
    Wettability of organically coated tridymite surface - molecular dynamics study
    PURE AND APPLIED CHEMISTRY 87, 405 (2015)

  • Kersten Michael, Tunega Daniel, Georgieva Ivelina, Vlasova Nataliya, Branscheid Robert
    Adsorption of the Herbicide 4-Chloro-2-methylphenoxyacetic Acid (MCPA) by Goethite
    ENVIRONMENTAL SCIENCE & TECHNOLOGY 48, 11803 (2014)

  • Scholtzova Eva, Madejova Jana, Tunega Daniel
    Structural properties of montmorillonite intercalated with tetraalkylammonium cations-Computational and experimental study
    VIBRATIONAL SPECTROSCOPY 74, 120 (2014)

  • Scholtzova Eva, Kuckova Lenka, Kozisek Jozef, Palkova Helena, Tunega Daniel
    Experimental and computational study of thaumasite structure
    CEMENT AND CONCRETE RESEARCH 59, 66 (2014)



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