Computational Tools to Identify Bio-Blendstocks with Advantageous Properties

Capability Title Computational tools to identify bio-blendstocks with advantageous properties
Laboratories Argonne National Laboratory (ANL), Idaho National Laboratory (INL), Lawrence Berkeley National Laboratory (LBNL), Lawrence Livermore National Laboratory (LLNL), National Renewable Energy Laboratory (NREL), Pacific Northwest National Laboratory (PNNL), Sandia National Laboratories (SNL)
Capability experts Daniel Gaspar (PNNL), Anthe George (SNL), Ray Grout (NREL), Matt McNenly (LLNL), Sibendu Som (ANL), Eric Sundstrom (LBNL), Lorenzo Vega-Montoto (INL)
  • Scenario co-optimizer tool allows users to iteratively suggest which fuel properties, load, and engine operating conditions are advantageous for experiments and simulations.
  • Simulation-based quantification of fuel kinetics and transport effects on behavior under laboratory conditions; parameter estimation and uncertainty quantification based on elementary experiments.
  • Retrosynthetic analysis tools for pathway identification of target molecules. Co-Optima’s retrosynthetic analysis tools can take a target molecule and find the “optimal” biochemical routes i.e. the routes with the fewest biosynthetic steps, from a precursor to a target fuel (or any) molecule. The tools can also find chemical pathways and hybrid biochemical/chemical pathways.
  • Dedicated pathway identification methodologies for polyketide synthase derived targets.
  • Quality by design and chemometric methodologies.
Limitations High throughput calculations are subject to availability of computational time, and limited to simplified models for development of mechanisms and for sensitivity analysis.
Unique aspects
Availability Staff and computational resources are subject to limitations.