Objective: Molecular-scale understanding of processes at mineral-water interfaces including adsorption at mineral surfaces in soils and sediments to characterize and develop predictive models of atomic and molecular structures, wetting, adsorption, redox, and other processes.

Personnel includes:

  • Task 1: Randy Cygan, PI and Jeff Greathouse Co-PI
  • Task 2: Louise Criscenti PI and Kevin Leung Co-PI
  • Task 3: Anastasia Ilgen PI
  • Collaborators: U Texas at Austin and Ohio State U

geoscienceTask 1: Spectroscopic methods and molecular dynamics (MD) simulation to understand the structure and dynamics of the mineral-aqueous solution interface. Clayff force field for classical simulations (LAMMPS code) of clays and hydrous phases. Large-scale molecular dynamics simulations for 10 ns to obtain accurate adsorption models and diffusion rates. Surface maps show structural control of clay substrate on Na ion and water distributions. Important for performance assessment models of nuclear waste repositories and the treatment of chemical wastes

geoscience1Task 2: Spectroscopic and molecular simulation (quantum and classical) to understand fundamental adsorption processes at the molecular level. Evaluation of surface complexation model assumptions. Classical potential mean force (PMF) simulations identify multiple adsorption mechanisms for alkaline earth cations and their free energies. Important for developing rigorous thermodynamic models of adsorption for performance assessment and the treatment of chemical wastes

geoscience2Task 3: Spectroscopic and aqueous chemical speciation methods to investigate the reactivity of the clay structural Fe(II)/Fe(III) couple towards redox transformations of inorganic contaminants, quantify the direction and kinetics of electron transfer, and develop a mechanistic model. We have developed experimental and spectroscopic approach (using Advanced Photon Source at Argonne NL). Clay minerals typically have Fe levels and redox changes that affect adsorption mechanisms of significant chemical wastes (As, Sr, etc.)

Poineau, F., German, K. E., Burton-Pye, B. P., Weck, P. F., Kim, E., Kriyzhovets, O., Safonov, A., Ilin, V., Francesconi, L. C., Sattelberger, A. P., Czerwinski, K. R, Speciation of Technetium Peroxo Complexes in Sulfuric Acid Revisited, J. Rad. Nucl. Chem, Volume 303, Issue 2, 2015

Dingreville, R., Hallil, A., Berbenni, S., From coherent to incoherent mismatched interfaces: A generalized continuum formulation of surface stresses, Journal of the Mechanics and Physics of Solids, Volume 72, 2014

Dingreville, R., Eckert-Gallup, A., Sallaberry, C., Uncertainty analysis for the net-section-collapse failure criterion of circumferentially cracked cylinders for multiple arbitrary-shaped circumferential cracks, International Journal of Pressure Vessels and Piping, Volume 123-124, 2014

Petrie, E.S., Evans, J.P., and Bauer, S.J., Failure of cap-rock seals as determined from mechanical stratigraphy, stress history, and tensile-failure analysis of exhumed analogs, American Association of Petroleum Geologists (AAPG) Bulletin, Volume 98, Issue 11, 2014

Boslough, M., Impact decision support diagrams, Acta Astronautica, Volume 103, 2014

Boslough, M., Airburst warning and response, Acta Astronautica, Volume 103, 2014

Weck, P.F., and Kim, E., Layered uranium(VI) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO2(OH)2, Dalton Transactions, Volume 43, 2014

Kim, E., Mohrland, A., Weck, P.F., Pang, T., Czerwinski, K., Tomanek, D., Magic Numbers in Small Iron Clusters: A First-Principles Study, Chem. Phys. Lett., Volume 613, 2014

Park, B.Y., Interbed Modeling to Predict Wellbore Damage for Big Hill Strategic Petroleum Reserve, Journal of Rock Mechanics and Rock Engineering, Volume 47, Issue 5, 2014

Kring, D.A., and Boslough, M., Chelyabinsk: Portrait of an asteroid airburst, Physics Today, 2014

Cheshire, M.C., Caporuscio, F.A., Rearick, M.S., Jove-Colon, C., and McCarney, M.K., Bentonite evolution at elevated pressures and temperatures: An experimental study for generic nuclear repository designs, American Mineralogist, Volume 99, Issue 8-9, 2014

Lord, A.C.S., Kobos, P.H. and Borns, D.J., Geologic storage of hydrogen: Scaling up to meet city transportation demands, International Journal of Hydrogen Energy, 2014

Bonal, Nedra D. and Desilets, Sharon, Secondary Effects of Voids on Seismic Waves, FastTimes, Volume 19, Issue 2, 2014

Holliday, V.T., Surovell, T., Meltzer, D.J., Grayson, D.K., and Boslough, M., The Younger Dryas Impact Hypothesis: A Cosmic Catastrophe, Journal of Quaternary Science, Volume 29, Issue 6, 2014

Sandia receives ARPA-e funding to monitor plant roots for drought and heat tolerance

Multi-Modal Monitoring of Plant Roots for Drought and Heat Tolerance in the U.S. Southwest – $2,400,000 The Sandia National Laboratories team will develop a set of technologies to link below ground carbon partitioning with aboveground [...]

Controlled Self-Assembly in Ternary Polymers

Top Left: Schematic of ternary polymer monolayers. Top Right: AFM images of experimental systems, at different polymer fractions, compared with corresponding SCFT calculations. Bottom: phase diagram. Scientific Achievement By creating a dense layer [...]

Pressure-Directed Assembly: new opportunity for nanoscience

(Fred Kavli Distinguished Lectureship in Nanoscience award presentation by Hongyou Fan at the 2015 MRS Spring Meeting) Pressure modulates balanced interactions in self-assembled nanoparticle arrays (a), enables formation of 1-3 dimensional nanostructures (c). In-situ [...]

2016 ARPA-e Energy Innovation Summit

Meet our Scientists! Stop by the main Sandia Labs Booth #505 for an opportunity to interact with SNL scientists including: Eric Langlois, R&D, Electronics Engineer, MEMS Technology Department Jeff Nelson, Senior Manager, Semiconductor and Optical [...]