Modelling and prediction of speciation in solution and at solid/solution interfaces
May 15th-18th 2017 at Chimie ParisTech Engineer School - Paris (France)
The various modules are intended to introduce the use of scientific software for modelling the speciation of elements in solution or adsorbed to a mineral surface. The course consists of three parts:
(1) a 1-day introduction to the use of the PHREEQC software to simulate speciation of ions and solids,
(2) a 1-day introduction to reactive transport with PHREEQC,
(3) a 2-day lecture on the different surface complexation models and their limitations with examples in PHREEQC.
Lectures are given in a computer room to allow parallel hands-on practical sessions with PHREEQC.
Day 1: Introduction to PHREEQC
Thermodynamic data and databases. Use of PHREEQC: input and output files, equilibria in solution, precipitation/dissolution, ion exchange.
Day 2: Introduction to reactive transport
Transport equations and critical parameters. Coupling between reaction and transport. Modelling in PHREEQC and examples.
Day 3: Introduction to surface complexation
Basics of surface charge/potential, reactive surface groups in 2-pK model, electrostatic double layer, zeta potential, DLVO theory.
Day 4: Advanced courses on surface complexation
Approaches to inverse modelling of solid/solution systems. Multisite Complexation (MUSIC) Model.