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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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Phonon localization drives nanoregions in a relaxor ferroelectric
— Neutron scattering measurements reveal that phonon localization drives the generation of polar nanoregions (PNRs) in a relaxor ferroelectric. PNRs facilitate the ability of relaxor ferroelectrics to convert between electrical and mechanical forms of energy, which is used in applications ranging from medical ultrasound to military sonar devices.

Decoding the Resistivity of Solid Electrolytes for Batteries
— The atomic-scale origin of grain-boundary (GB) resistance in solid electrolytes has been revealed by electron microscopy and spectroscopy. Inorganic solid electrolytes have the potential for enabling intrinsically safe, energy-dense batteries.

Neutron Sciences Staff Give Back, Teach US Particle Accelerator School Courses
— About 50 students from around the world toured the Spallation Neutron Source accelerator tunnel at Oak Ridge National Laboratory as part of United States Particle Accelerator School last month.

New Composite Electrolyte for Advanced Solid State Batteries Shows that Two is Better than One
— A new composite electrolyte for batteries with high conduction has been made by combining two solid electrolytes with complementary properties. The composite optimizes the favorable properties of the individual components while minimizing their limitations and opens the door for the development of new solid-state batteries for energy-dense storage of electricity.

Using neutrons to probe and understand battery interfaces
— Neutron reflectometry at the Spallation Neutron Source has revealed the composition and growth characteristics of the spontaneous chemical reaction layer formed between a silicon battery anode and an organic electrolyte that ultimately limits the capacity of the battery. We determined that a 3.

 
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