This award will fund a workshop of experts in the area of thermodynamics and geoinformatics. The goal is to bring the scientists from across the disciplines of geosciences and computer science to consider the task of initiating a geomaterials genome project along the lines suggested for the materials genome project. The conference will permit the attendees to plan a community-driven development of an integrated database with contributions from geologists, geochemists, geophysicists, and thermochemists. They will interact with computer scientists who will devise methods for implementation of databases for different applications and thus promote geoscientific research and education.
Recommendations: Tasks of the Geomaterials Genome Project Complete integration of the data on thermochemistry and physical data in a single database for use by the geosciences community to be available in the public domain. This is a very time consuming task even for the CFMAS system with 5 components. First test of the data for accuracy: We need to make critical decisions on testing the reliability and accuracy of the available data from many sources. For the thermochemical data assessment, we do have a system in place but we need to extend the database to include other geophysical properties as determined by several geophysicists. Test the internal consistency of the available databases with calorimetry and experimental phase diagram at standard conditions (generally 1 bar and high temperature). Adept and merge the various databases to form a single database, which is internally consistent (experiments and calorimetry) and can be prepared for the next stage. Make appropriate selection of the solution models as available in the literature for geological and geophysical applications. Check the consistency of the computationally (first principles) created phase diagrams with the data as obtained from previous steps. Compare the various EOS as used in many databases and propose one or more EOS that is found satisfactory in extrapolating the pressure-volume data to extreme pressures. Compute the P-V data by first principles calculations (and also use what is available) and compare the data with experiments. Consider various ways to include the temperature effect on compressibility and the pressure effect on thermal expansion. Provide basic tools and techniques for search, retrieval and analysis of the data. The tools will be motivated by the fundamental questions raised by the research community. Analytical tools developed by the data mining and biostatistics community will be made available to users of the database. 9. The development of the database will also include recommendations/suggestion on the -critical- experimental data that are needed from the experimental petrology community to constrain solid solutions and phase equilibrium boundaries. The database will be "constantly" updated based on new experimental data Plans The 20 participants of the meeting are now the members of the Geomaterials genome project. Mark Ghiorso, Jay Bass, Renata Wentzcovitch, Alex Navrotsky and S. Saxena will form a working group and take up the task of promoting the data base research and make the community aware of the importance of the work. We will plan to have a second meeting in December at the American Geophysical Union meeting; a symposium has been proposed.
