A5076551501- Phase Equilibria and Thermodynamics
- Spectroscopy and Quantum Chemical Studies
- Machine Learning in Materials Science
- Electronic and Structural Properties of Oxides
- Hydrocarbon exploration and reservoir analysis
- Nanopore and Nanochannel Transport Studies
- Electrostatics and Colloid Interactions
- Chemical and Physical Properties in Aqueous Solutions
- CO2 Sequestration and Geologic Interactions
- Theoretical and Computational Physics
- Iron oxide chemistry and applications
- Electrochemical Analysis and Applications
- Minerals Flotation and Separation Techniques
- MXene and MAX Phase Materials
- Advanced Condensed Matter Physics
- Thermodynamic properties of mixtures
- Peatlands and Wetlands Ecology
- nanoparticles nucleation surface interactions
- Advanced Electron Microscopy Techniques and Applications
- Gas Sensing Nanomaterials and Sensors
- Catalysis and Oxidation Reactions
- Quantum, superfluid, helium dynamics
- 2D Materials and Applications
- Methane Hydrates and Related Phenomena
- Advanced Thermodynamics and Statistical Mechanics
Charles University
2017-2024
Czech Academy of Sciences, Institute of Hydrodynamics
2024
Joint Institute for Computational Sciences
2013-2021
Oak Ridge National Laboratory
2012-2021
University of Tennessee at Knoxville
2015-2021
National Institute of Standards and Technology
2007-2019
SLAC National Accelerator Laboratory
2019
University of Tennessee at Chattanooga
2019
Northwestern University
2019
Slovak Caves Administration
2008-2013
Understanding of structural, electrical, and gravimetric peculiarities water vapor interaction with ion-intercalated MXenes led to design a multimodal humidity sensor. Neutron scattering coupled molecular dynamics ab initio calculations showed that small amount hydration results in significant increase the spacing between MXene layers presence K Mg intercalants layers. Films K- Mg-intercalated exhibited relative (RH) detection thresholds ∼0.8% RH monotonic response 0–85% range. We found is...
The primary liquid alcohols from ethanol to 1-hexanol were studied utilizing the configurational-bias Monte Carlo (MC) simulations of modeled (transferable potential for phase equilibria-united atom model) and small-angle X-ray scattering (SAXS) method. A novel approach calculating intensities theoretically obtained MC data by Debye equation their further validation with experimental results was introduced. This procedure is important, since common problem how initially separate intra-...
Quasielastic neutron scattering (QENS) experiments carried out using time-of-flight and backscattering spectrometers with widely different energy resolution dynamic range revealed the diffusion dynamics of hydration water in nanopowder rutile (TiO2) cassiterite (SnO2) that possess crystal structure (110) face predominant on surface. These isostructural oxides differ their bulk dielectric constants, metal atom electronegativities, lattice spacings, which may all contribute to differences...
Injection of CO2 into subsurface geologic formations has been identified as a key strategy for mitigating the impact anthropogenic emissions CO2. A aspect this process is prevention leakage from host formation by an effective cap or seal rock which low porosity and permeability characteristics. Shales comprise majority rocks encountered in injection sites with pore sizes typically less than 100 nm whose surface chemistries are dominated quartz (SiO2) clays. We report behavior pure...
The structure of SnO2 nanoparticles (avg. 5 nm) with a few layers water on the surface has been elucidated by atomic pair distribution function (PDF) methods using in situ neutron total scattering data and molecular dynamics (MD) simulations. Analysis PDF, prompt gamma, thermogravimetric data, coupled MD-generated D2O/OD configurations demonstrates that minimum concentration OD groups required to prevent rapid growth during thermal dehydration corresponds ~0.7 monolayer coverage. Surface...
Abstract A comprehensive study on the prototype solid solution phase carbonitride MXene Ti 3 CN is conducted using nuclear magnetic resonance, electron spin total and quasi‐elastic neutron scattering, combined with density functional theory‐based electronic structure molecular dynamic calculations. The combination of experiment theory lead toward rational atomic structural models CN. remnant Al ions from etching process significantly tune interlayer spacing, distinct more typical MXene, C 2...
Abstract Deep neural networks (‘deep learning’) have emerged as a technology of choice to tackle problems in speech recognition, computer vision, finance, etc. However, adoption deep learning physical domains brings substantial challenges stemming from the correlative nature methods compared causal, hypothesis driven modern science. We argue that broad Bayesian incorporating prior knowledge, development solutions with incorporated constraints and parsimonious structural descriptors...
The detailed solvation structure at the (110) surface of rutile (α-TiO2) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations ab initio-optimized SPC/E water. results are used to explicitly quantify H-bonding interactions, which then within refined MUSIC model framework predict oxygen protonation constants. Quantum mechanical (QMD) presence freely dissociable molecules produced H-bond distributions around...
The high energy resolution, coupled with the wide dynamic range, of new backscattering spectrometer (BASIS) at Spallation Neutron Source, Oak Ridge National Laboratory, has made it possible to investigate diffusion dynamics hydration water on surface rutile (TiO2) nanopowder down a temperature 195 K. measured BASIS time scale tens picoseconds more than nanosecond can be attributed mobility outer layers. data obtained and in previous study using disk-chopper spectrometers NIST Center for...
The unlike-pair interaction parameters for the SPC/E-EPM2 models have been optimized to reproduce mutual solubility of water and carbon dioxide at conditions liquid-supercritical fluid phase equilibria. An efficient global optimization is achieved through an implementation coupling parameter approach, adapted equilibria calculations in Gibbs ensemble, that explicitly corrects overpolarization SPC/E molecule nonpolar CO(2) environments. resulting H(2)O-CO(2) force field accurately reproduces...
The dynamic and structural properties of a room-temperature ionic liquid (RTIL) 1-butyl-3-methyl-imidazolium(trifluoromethanesulfonimide) ([C4mim][Tf2N]) confined in silica carbon mesopores were investigated by molecular dynamics (MD) simulations nuclear magnetic resonance (NMR) experiments. complex interfacial microstructures [C4mim][Tf2N] are attributed to the distinctive surface features mesopore. temperature-dependent diffusion coefficients or mesopore exhibit divergent behavior. loading...
The structure of water at the (110) surface cassiterite (α-SnO2) ambient conditions was studied by means molecular dynamics simulations and X-ray crystal truncation rod experiments interpreted with help revised MUSIC model protonation. interactions metal oxide in were described a recently developed classical force field based on SPC/E water. Two extreme cases completely hydroxylated nonhydroxylated surfaces considered along mixed 50% dissociation. To study dependence properties pH, neutral...
Our quasielastic neutron-scattering experiments and molecular-dynamics simulations probing surface water on rutile $({\text{TiO}}_{2})$ have demonstrated that a sufficiently high hydration level is prerequisite for the temperature-dependent crossover in nanosecond dynamics of water. Below monolayer coverage mobile water, weak temperature dependence relaxation times with no apparent observed. We associate dynamic interlayer jumps molecules, which become possible only at level.
Liu and co-workers [Phys. Rev. B 82, 161415 (2010)] discussed the long-standing debate regarding whether H${}_{2}$O molecules on defect-free (110) surface of rutile (\ensuremath{\alpha}-TiO${}_{2}$) sorb associatively, or there is dissociation some all first-layer water to produce hydroxyl sites. They conducted static density functional theory (DFT) DFT molecular dynamics (DFT-MD) investigations using a range cell configurations functionals. We have reproduced their calculations influence...
Since the single-ion thermodynamic properties of bulk solutions are not directly accessible from experiments, extrapolations have been devised to estimate them experimental measurements on small-clusters. Extrapolations based cluster-pair-based approximation (CPA) technique (Tissandier et al. J. Phys. Chem. A 1998, 102, 7787–7794) and its variants currently considered one most reliable source hydration data used as a benchmark for development molecular continuum solvation models. Despite...
The reliability of soil water stable isotope analysis is -among other things- based on a correct extraction. Currently used extraction methods are prone to fractionation (especially with clay samples) and exhibit shortcomings limiting and/or complicating their usage. A newly developed method –Circulating Air Soil Water Extraction– the principle complete evaporation condensation in closed circuit. Owing its simple design, there no need for any chemicals, gases, high...
Vegetation interacts with both soil moisture and atmospheric conditions, contributing to water flow partitioning at the land surface. Therefore, climate cover changes impact resource availability. This study aimed determine differential effects of change on regime two common Central European forest types: Norway spruce (Picea abies L.) beech (Fagus sylvatica stands.A unique dataset, including 22 years (2000–2021) measured potentials, was used a bucket-type balance model investigate...
The binding of a negatively charged residue, aspartic acid (Asp) in tripeptide arginine-glycine-aspartic acid, onto hydroxylated rutile (110) surface aqueous solution, containing divalent (Mg2+, Ca2+, or Sr2+) monovalent (Na+, K+, Rb+) cations, was studied by molecular dynamics (MD) simulations. results indicate that ionic radii and charges will significantly affect the hydration, adsorption geometry, distance cations from surface, thereby regulating Asp/rutile mode. strength on order Na+ >...
Tremendous strides in experimental capabilities of scanning transmission electron microscopy and tunneling (STM) over the past 30 years made atomically resolved imaging routine. However, consistent integration use data with generative models is unavailable, so information on local thermodynamics other microscopic driving forces encoded observed atomic configurations remains hidden. Here, we present a framework based statistical distance minimization to consistently utilize available from...
In materials characterization, traditionally a single experimental sample is used to derive information about point in the composition space, while imperfections, impurities, and stochastic details of material structure are deemed irrelevant or complicating factors analysis. Here we demonstrate that atomic-scale studies nominal can provide microstructures thermodynamic response over finite area chemical space. Using principles statistical inference, develop framework for incorporating...
Macroscopic net proton charging curves for powdered rutile and cassiterite specimens with the (110) crystal face predominant, as a function of pH in RbCl NaCl solutions, trace SrCl(2) NaCl, ZnCl(2) Na Triflate are compared to corresponding molecular-level information obtained from static DFT optimizations classical MD simulations, well synchrotron X-ray methods. The similarities differences macroscopic behavior largely reflect cation binding modes observed at molecular level. Cation...