This project is collaboration between chemists, materials science researchers, computer scientists and geophysicists to advance the state-of-the-art in the numerical modeling of the properties of minerals, primarily at very high temperatures and pressures. It will create a virtual community laboratory. The intent is to refine existing first-principles computational mineral physics numerical simulation codes, to develop new first-principles codes, to develop novel visual human-computer interface tools, to make these widely available through a web portal and supporting grid infrastructure, and to use these numerical tools to investigate the structural, thermodynamic and thermoelastic properties of minerals in the deep Earth. An additional component looks at some of the possible properties of ice on Titan, a moon of Saturn. The project is motivated by a number of grand challenge problems in understanding Earth and planetary structures including: developing a better understanding of the variation in thermo-mechanical properties of silicate melts characteristic of magma; the behavior of hydrogen in near-anhydrous silicates; the properties of possible iron alloys in the outer core; and the properties of water-ice in environments such as those that may exist on Titan. Other topics to be addressed include the properties of solid solutions involving magnesium, iron and aluminum silicates. Part of the work involves developing improved parallelized methods for solving sparse linear algebra problems and three-dimensional fast Fourier transforms. To facilitate collaboration, the project includes research on the development of a grid-based architecture for the submission, execution and analysis of numerical chemistry calculations. The innovative aspect of this will be the development of a message-relaying framework to augment the communication and collaboration mechanisms currently available. This will involve the augmentation of the NaradaBrokering system (NB) to provide support for plug-in web services through a WSRF-compliant API. NB will also be extended to support the GSI security protocol. Common access to resources will be provided through web portals. Additional development will include the creation of collaborative (multi-user) visualization tools, supported by the NB infrastructure, specifically designed to be useful in browsing a snapshot of a complex simulation while that simulation is in progress. IT work also includes the development of task automation and more sophisticated grid schedulers. To test the collaborative environment, graduate students and post-docs at two non-partner institutions will be trained in the use of the community modeling system. To facilitate use of the virtual laboratory and its tools, tutorial workshops will be held. The project includes international partners from Italy and the UK, and international workshops on the numerical simulation issues are planned.
