Reactive Transport

Berkeley Lab’s Earth and Environmental Sciences Area is home to one of the leading groups for reactive transport in the world today. This cross-disciplinary expertise derives from scientists in the Area’s Geochemistry and Hydrogeology Departments, as well as collaborators within Berkeley Lab’s Computational Research Division (CRD). Collectively, the group has 100 years of experience in reactive transport modeling code development and application. This technical group’s lead is Eric Sonnenthal.

The group’s focus is the development and application of mechanistic, multicomponent, reactive transport models to a range of important earth and environmental problems, including:

  • Contaminant Fate and Transport
  • Chemical weathering and geochemical kinetics
  • Biogeochemical cycling
  • Waste form corrosion
  • Pore-scale reactive transport modeling based on Direct Numerical Simulation

Other topics include:

  • CO2 injection and sequestration
  • Geothermal processes
  • Incorporation of isotopic systematic into multicomponent reaction networks
  • Development of coupled microbiological metabolic and biogeochemical models
  • Explicit modeling of diffuse double layers and other electrochemical phenomena
  • Coupling reactive transport to mechanical and mechano-chemical processes

The codes are developed and applied ultimately for the purposes of system prediction, but are widely and routinely used for data interpretation, especially for complex field-scale systems where simple intuitive interpretive approaches may not be suitable.

Reactive Transport Codes in the Earth and Environmental Sciences Area

The Geochemistry group at Berkeley Lab’s Earth and Environmental Sciences Area has played an integral role in the development of Reactive Transport capabilities in two software packages designed primarily for continuum-scale modeling.

  1. TOUGH suite of software codes (including TOUGHREACT and TOUGH+RT). Developers: Nic SpycherEric SonnenthalLiange Zheng.
  2. CrunchFlow reactive transport software. Principal developer: Carl Steefel