Chemical Dynamics Initiative

Predict and Understand the Temporal Evolution of Complex Chemical Systems in Real-World Environments

Initiative Lead: Wendy Shaw

Chief Scientist: Marvin Warner

Chemical Dynamics Initiative

Background

PNNL researchers, working under the Chemical Dynamics Initiative (CDI), are developing the scientific foundation to understand and predict the temporal evolution of complex chemical systems in real-world or operational environments. This requires a fundamental understanding of the chemical processes that drive change over a chemical system’s lifespan.

To better predict and understand how complex chemical systems evolve with time in response to their environment, CDI is integrating multidisciplinary capabilities across PNNL for discovery, solutions, and innovation. Taking full advantage of the CDI research team’s expertise in experimental, theoretical, computational, sensing, and data sciences, the initiative’s activities and goals are aligned with PNNL science and energy missions:

  • Signature exploitation
  • Science of complex interfaces
  • Quantum computing
  • Radiation dynamics

The CDI team is developing an integrated capability by leveraging expertise in applied mathematics, theoretical chemistry, and measurement science. The initiative is also developing high-confidence methods to predict provenance and to understand the performance of chemical systems, ranging from small molecules to complex chemical composites. Research is focusing on three areas:

  • Integrating data-driven and physical models using mathematical tools to maximize measurement efficiency
  • Establishing experimental platforms to understand how laboratory measurements transition to an understanding of real-world chemical dynamics
  • Driving consistent physical and chemical models across spatial and temporal scales to fill in knowledge gaps left by measurement challenges and limitations