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Theory, Modeling and Simulation


ORNL conducts a broad range of theoretical research in the physical sciences with over 60 staff members and additional students, post-doctoral associates and visitors. This work is tightly integrated with experimental programs and is committed to making effective use of modern theory and advanced computation to progress core science and technology. Efforts include a full range of theory activities, ranging from basic science aimed at providing the fundamental basis for long-term solutions to our energy problems, to near-term work addressing our nation's most pressing energy and security needs. Work is highlighted by:

  • Cross-cutting capabilities/efforts impacting multiple ORNL programs and activities centered on nanoscience, physics, chemistry, materials, and neutron science
  • New theory and computational approaches to establish and enhance links with experiments
  • First principles methods based on density functional theory, quantum chemistry, classical and ab initio molecular dynamics, transport theory, many-body theory, quantum Monte Carlo, field theoretic approaches, phase field analysis, and statistical mechanics
  • Guiding understanding and providing prediction of new materials, architectures and reactions before they are realized in the experimental labs
  • Illuminating connections between experimental observations across diverse characterization techniques
  • Identifying new synthetic pathways

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Crown Ethers in Graphene Bring Strong, Selective Binding
— Researchers discovered the long-sought crown ether structures with perfect rigidity in oxidized atomic-scale holes in graphene. Calculations indicate that these “super crown ethers” provide unprecedented binding strength and selectivity. Thus, new supramolecular materials in which metal ions are trapped into arrays within the graphene plane are possible.

Strain-induced vacancy stability shown across an interface
— Density functional theory (DFT) calculations show that among the four types of (001) SrTiO3 | (001) MgO interface structures, the TiO2-terminated SrTiO3 containing electrostatically attractive MgO and TiO ionion interactions form the most stable interface.

Shaking the bonds: Atomic vibrations drive insulator to metal
— Neutron and x-ray experiments, coupled with large-scale first-principles calculations have revealed the origin of the metal–insulator transition in vanadium dioxide, an intractable question in phase stability for more than 50 years.

Stable Separator Identified for High-Energy Batteries
— State-of-the-art scanning transmission electron microscopy (STEM) unveiled the structural stability of lithium lanthanum zirconium oxide (LLZO) garnet in aqueous media.

New Method Probes Nanoscale Electrostatic Effects
— Electrostatic forces were used to observe charge transfer at the nanoscale between metal and dielectric materials. A new technique was developed to access information about charge transfer, which is a key component in processes such as storage in flash memories, electroforming in memristors, surface electrochemistry, and triboelectricity.

 
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