The scope of the focus area includes: quantum mechanical simulations, multiphase flow simulations, device-scale simulations using computational fluid dynamics, advanced process engineering co-simulations, integrated virtual plant modeling, hydrogen technology research and development, natural gas hydrates research and development, validation testing at each scale, and energy infrastructure security and interdependency analysis. The focus area supports activities in coal power systems and natural gas and oil technologies. It also strives to meet national energy security goals, including future technologies that can be used in a FutureGen prototype. NETL researchers in this focus area have achieved significant R&D successes and are widely recognized for their expertise and quality research.

The long-term objective of the focus area is to develop science-based and validated computational tools to simulate and facilitate the development of clean, highly efficient energy systems of the future. This area will:

• Develop the capability to accurately and robustly simulate reactive, heavily-loaded, gas/particle flows using methods of computational fluid dynamics
• Develop and have approved a specification for a fully synthetic (FT-derived) jet fuel for military applications
• Demonstrate an APECS steady-state FutureGen application that exploits advanced co-simulation, reduced order modeling, parallel solution, and virtual engineering
• Prototype APECS dynamic simulation capabilities
• Demonstrate FutureGen power plant simulation employing CFD device-scale models
• Produce a technology base for a robust, sulfur-tolerant, Pd-Cu based membrane for coal gasification syngas streams
• Make available a suite of materials tailored to meet DOE goals for gas storage and separation that will facilitate DOE objectives for FreedomCar and the hydrogen economy