Molecular Science

NETL’s Molecular Science competency provides technology-enabling computational and experimental insight into the atomic-level processes occurring in condensed matter and gas phase systems or at the heterogeneous surface-gas interfaces used for energy applications. Research includes molecular optimization as well as both classical and high-throughput material design, specifically:

Molecular Optimization

  • Development and application of new computational approaches in the general areas of first principles quantum mechanics calculations, classical and quantum molecular dynamics and Monte Carlo simulations, and kinetic Monte Carlo and microkinetic modeling to elucidate the chemistry and physics governing the end-use properties of energy technologies and of the associated materials and processes.
  • Using combinations of these general approaches, in conjunction with experimental efforts, to assess how the energy transformation under different forms and the properties of emerging energy technologies can be optimized to improve efficiency, performance, and cost.

Materials Fundamentals

  • Development and application of new computational and experimental approaches in the general areas of chemical synthesis, surface imaging and chemical analysis, and structure-property relationships, which are used for both classical and high-throughput design of new materials for energy applications.
  • Using combinations of these approaches to conduct initial assessments of how the energetic costs and performances of these materials can be optimized at both atomic and mesoscale ranges and how the relevant physical and chemical data can be transferred to larger scale simulations or physical deployments.
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