Collaborative Research: Continued Support for Development of a Distributed Computing Infrastructure for Computational Thermodynamics in Petrology

Ofm Research, Seattle WA

Investigators

Abstract

This proposal seeks funding for software development and expanded capabilities of a distributed computing infrastructure to support computational thermodynamics (CT) needs of the petrological community. The effort is aimed at creation of a library of CT functions and methods that execute on a centralized computing cluster (server). This server resource is in turn made available to networked remote clients via a languageindependent, low-bandwidth Internet communication protocol. Server capabilities include methods to retrieve thermodynamic properties of stoichiometric phases, mineral solid solutions, mixed volatile phases, and multicomponent silicate liquids as well as the ability to perform both homogeneous and heterogeneous equilibrium calculations using an internally consistent thermodynamic database. Remote clients, which may be user written, can call upon server compute resources as if referencing local software libraries. Java applets are provided for download that address specific applications (e.g., thermodynamic properties of mineral phases, calculations of solid-liquid equilibria, postentrapment crystallization in melt inclusions). It is also proposed to incorporate solubility models for sulfur and mixed volatiles in molten silicate liquids as server capabilities as well as models for the thermodynamic properties of molten sulfide liquids. In addition, the server-code will be restructured to run efficiently in a multi-processor environment. On the client-side, the objective is to make improvements in the MELTS applet, and to provide a number of other specialized tools including a generic geothermometer applet that will allow the user to manipulate an internally consistent thermodynamic database of mineral solid solution properties in order to configure and utilize mineral geothermometers tailored to specific parageneses. A significant objective of this proposal is to construct a prototype application that demonstrates the utility of a CT distributed computing environment to the development and execution of computational fluid dynamics (CFD) code. A prototype CFD client will be built that addresses the process of volcanic conduit convection. This client will rely on accurate accounting of phase equilibria, enthalpy, density and physical properties all provided by the CT server infrastructure. Intellectual merit of this proposal is that it will provide a global community of researchers and students with the ability to perform sophisticated calculations in computational thermodynamics and to utilize these results directly in their own work or indirectly from within applications that they develop on remote computer systems. CT calculations are often difficult to code and time-consuming to test; reliable results often require optimized hardware. The CT server project empowers the petrologic community with stateof-the-art tools and offers a reliable platform for their execution. Broader impact of this proposal is that it will fund an Internet resource that could have a significant impact on the global scientific community. There are currently in excess of 1,000 users of MELTS and related CT clients per day logged from our server, with a large percentage of users from outside the US and with over half the usage originating from classroom activity. If this proposal is funded the CT server will remain operational and resource enhancements resulting from funding will likely increase usage significantly. Additionally, both graduate and undergraduate student training is an integral aspect of achieving the research objectives of this proposal.