3rd Training School
Empirical and Ab Initio Thermodynamic Models of Minerals and Melts
This is the home page for the five day MELTS/FPMD training school to be held in the exciting city of Athens, Greece, the capital of Democracy
Title: “Empirical and ab initio thermodynamic models of minerals and melts”
Instructors: Paul Asimow (California Institute of Technology), Razvan Caracas (Centre National de la Recherche Scientifique)
Organizer: Ioannis Baziotis (Agricultural University of Athens)
The training school will be held at the Agricultural University of Athens, in Athens Greece, from 5th - 9th August 2024, sponsored by the European Geosciences Union. The school will consist of four days of lectures and practical exercises followed by a short field expedition to the geological and historical sites in the Lavrion area. So, this is a HUGE chance for the participants to combine learning (participation to the workshop) with vacations in Greece. There is no registration fee, however, the participants will have to manage hotel accommodation for five nights - arrival on Sunday 4th Aug 2024, and checking out on Friday 9th Aug 2024 (optional: if participating on the short tour, will need to check out on Saturday 10th Aug 2024). Participants will need to pay for the accommodation and then submit a claim to the organizer. Once final enrollment estimates are available, more details will be announced about the maximum amount to be reimbursed and the procedure for reimbursement. The training school is open to up to 40 undergraduate or postgraduate students, scientists who have received their highest degree within the past seven years (with allowance for parental leave where appropriate) or more mature scientists.
Using MELTS code the participants will be able to do the following:
To model magmatic evolution scenarios as a series of steps in temperature and pressure (Gibbs energy minimization), temperature and volume (Helmholtz energy minimization), enthalpy and pressure (entropy maximization) or entropy and pressure (enthalpy minimization).
To apply these scenarios to exploring open- and closed-system magmatic processes such as energy constrained assimilation, adiabatic decompression melting, or post-entrapment crystallization in phenocryst-hosted melt inclusions.
To compute equilibrium states in systems constrained to follow oxygen fugacity buffers.
To simulate forward, down-temperature, fractional crystallization and to learn what is possible in terms of inverse (up-temperature) fractionation modeling.
To compute complete models of the melting regime underlying a mid-ocean ridge.
To access all these calculations from within MATLAB or Python in order to enable seamless coupling to geodynamic codes or large-scale modeling efforts.
All workshop participants will leave with practical hands-on experience in use of the software and with membership in the alphaMELTS Discord server for ongoing communication among users and developers of the software.
Using the UMD package the participants will be able to do the following:
To extract all relevant results from simulations of ab intio molecular dynamics, and construct UMD (Universal Molecular Dynamics) files.
To apply the individual components of the UMD package to analyze these results.
To calculate the pair distribution functions, determine the bond length, the size of the coordination sphere, the average coordination numbers.
To build the connectivity matrix and from there to obtain the chemical speciation, including the population analysis, the polymerization of the melt, and the lifetimes of the different chemical species.
To determine the mean-square displacements, and from there to extract the diffusion coefficients.
To compute the self-correlation of the atomic velocities from which to obtain the vibrational spectrum of the fluid and the diffusion coefficients.
To calculate the self-correlation of the stress tensor from which to estimate the viscosity of the fluid.
To monitor the formation of gas bubbles as a model for magma degassing and devolatilization.
The invited experimental lectures will illustrate modern methods for determining liquid properties at elevated temperature and pressure in the lab, including
1. In situ measurements in static presses: piston-cylinder apparatus, multi-anvil presses, diamond anvil cells; applications of synchrotron radiation.
2. Shock wave methods for equations of state and phase transition determination.
3. Criteria for attainment of equilibrium in phase relations and uncertainty assessment in transport property measurements.
Supported by the European Geosciences Union
