Dates: October 22nd, 23rd and 24th (10:00 to 16:30)
Location: ELSI-1 Hall 102
Guest lecturers:
Dr. Jeff Dick (Central South University, Changsha, China)
Dr. Mark Ghiorso (OFM Research, Seattle, Washington, USA)
Organizer: Kristin Nicole Johnson

Workshop overview:
The goal of this workshop is to introduce users to various thermodynamic tools that already exist and could be applied to their specific area of study.

The CHNOSZ workshop, taught by Dr. Jeffrey Dick, focuses on an integrated set of tools for thermodynamic calculations in geochemistry and geobiochemistry. The CHNOSZ package is written in R and uses components of the SupCRT database (a thermodynamic database and tool for aqueous geochemistry), mineral databases, as well as evolving information from the user community. A discussion of potential applications of the tool for experimentalists and theoreticians will be covered as well as limitations of the current tool.

For more information, go to www.chnosz.net

The ENKI mini-workshop, presented by Dr. Mark Ghiorso, will describe the efforts of the ENKI project. The ENKI project is a collaborative, Web-based model-configuration and testing portal that provides tools in computational thermodynamics and fluid dynamics. The project itself is meant to address a central problem of thermodynamic modelling where both access and expertise falls into the hands of only a small number of dedicated individuals. By creating tools and diligent record keeping approaches, ENKI plans to broaden the overall user participation in the use of thermodynamic databases and to find new ways to automate the processes that usually slow down the creation of these models.

For more information, go to enki-portal.org/about.html

CHNOSZ AND ENKI WORKSHOP: GENERAL SCHEDULE

Day 1: Monday, October 22nd (10:00 to 16:30; lunch break - 12:00 to 13:30)

(Morning) Lecture: 10:00 to 12:00
- Introduction to R language
- Thermodynamic theory and properties for reactions
- Demonstrations of CHNOSZ functions and how to use them

(Afternoon) Hands-on: 13:30 to 16:30 (break from 15:00 to 15:30)
- Activity 1: Thermodynamic Database
- Activity 2: Temperature, Pressure and Ionic Strength
- Activity 3: Balancing Reactions
- Activity 4: Gibbs energy (non-standard Gibbs energy)

Day 2: Tuesday, October 23rd (10:00 to 16:30; lunch break - 12:00 to 13:30)

(Morning) Lecture: 10:00 to 12:00
- Equilibration (Boltzmann distribution or reaction stoichiometry)
- Balancing constraints
- Maximum affinity method for 2-D diagrams
- Mosaic diagrams
- Water stability limits on Eh-pH diagrams
- Combining variables (e.g. EQ3/6 gives T, pH, logfH2 along a mixing path - use this to plot reaction affinities in CHNOSZ).

(Afternoon) Hands-on: 13:30 to 16:30 (break from 15:00 to 15:30)
- ENKI mini-workshop by Dr. Mark Ghiorso
- Introduction to ENKI
- Activities using Jupyter Notebooks

Day 3: Wednesday, October 24th (10:00 to 16:30; lunch break - 12:00 to 13:30)

(Morning) Lecture: 10:00 to 12:00
Advanced topics:
- Buffers
- IAPWS-95 and DEW models for water
- regressing parameters in HKF equations (heat capacity and volume data)
- Proteins
- Adding your own data

(Afternoon) Hands-on: 13:30 to 16:30 (break from 15:00 to 15:30)
- Applying what was learned in Day 1 and 2 to your own research question
- Free programming with guidance from Jeff Dick for your specific variables