The overall goal of the simulation and modeling component of the Computational Energy Science (CES) Focus Area is to provide simulation and computational resources to the Fossil Energy programs which will speed development and reduce costs for the development of new technologies. Specific goals for the CES include:

• To develop simulation capabilities that couples fluid flow, chemical reaction, heat generation, heat transfer, electrochemistry, and Reynold stresses for modeling multi-dimensional transients in fuel cell, heat engines, combustors, gasifiers, chemical reactors, and other crucial unit processes in Vision 21 plants.
• To acquire access to multiple high end computing platforms for use in fossil energy simulations.
• To develop software for fossil energy systems which can utilize teraflop computing resources.
• To develop data reduction, data extraction and data mining techniques to utilize the extensive information made available from simulation studies of advanced vision 21 FE systems
• To acquire high-end visualization capability for Fossil Energy simulation and experimental data display and analysis.
• To develop a co-laboratory with NETL, multiple national laboratories, and universities which will provide extensive simulation and modeling expertise for vision 21 systems. These expertise can be quickly mobilized in a cooperative dynamic working environment.
• To train student engineers and scientists to develop and analyze optimal control systems for future fossil energy plants.
• To promote the use of simulation as a principle design, construction and operating tool for fossil energy equipment suppliers and energy plant owners.

Relationship to DOE Strategic Plan

The CES promotes the DOE strategic plan by supporting two of DOE Business Areas: Science and Technology and Energy Resources through fundamental research, energy and environmental science education, and industrial applications. This helps provide the basis for increased fossil fuel usage in a more efficient and environmentally acceptable manner.

The U.S. energy industry is currently driven by deregulation of power generation, more stringent environmental standards and regulations, climate change concerns, and other market forces. With these changes come new players and a refocusing of existing players in providing energy services and products. The traditional settings of how energy (both electricity and fuel) is generated, transported, and used are likely to be very different in the coming decades. Clean, efficient, competitively priced coal-derived products, and low cost environmental compliance and energy systems remain key to our continuing prosperity and our commitment to environmental challenges including climate change.

One means of achieving the public and economic benefits of investing in advanced fossil energy technologies for the marketplace is through the development of advanced coal technologies to use domestic fossil resources in an environmentally responsible manner. The CES Program is vital to achieving the Department of Energy's mission by providing technical information and a scientific and educational foundation on which improvements in the utilization of fossil energy are realized.

Program Description

The fossil energy industry has historically been slow to incorporate new technology into its approach to research, engineering and design. Past efforts in modeling of fossil processes has, however, laid the ground work for moving quickly towards this new approach to technology. Past modeling efforts have developed fundamental multi phase codes to describe fluidized bed computer, gasifiers and other multi phase systems, single phase fluid flow codes to describe flow in gas turbines and combustion systems, process simulators to describe heat and material balances, codes for geological studies of oil and gas fields, and other codes to address specific system issues. Building on this base, the Advanced Research program has initiated a major strategic element to use advanced simulation and modeling methods to advance technologies such as gas turbines, fuel cells, gasifiers, combustors, gas cleanup processes, and heat exchangers and the coupling of these devices together in clean efficient energy plants.

With the establishment and funding of a Computational Energy Science Focus Area in Simulation and Modeling for FE systems, the AR and the FE program will, in a short time, take advantage of and incorporate into its ongoing programs the expanding capabilities of high speed computing. This will ultimately provide substantial saving in program costs by reducing the number of experimental studies and will at the same time, compress development times for new technologies.

Key Project Areas

Fundamental Science Models
Current

• Theoretical multi phase flow (NETL with Texas A&M, Auburn Univ., Univ. Of Pittsburgh)

• Computational chemistry (NETL with Carnegie Mellon Univ. and Univ of Pittsburgh)

• Calculation of reaction rates and equilibrium (NETL)

Planned

• Develop theoretical relationships for suspension flow of elongated particles and fibers

• Establish a base capability to apply computational chemistry to FE problems

• Establish a capability to use chemical reaction and equilibrium codes for FE problems

Lower Order Models
Current

• Smooth Particle Hydrodynamic Techniques (NETL with CMU)

• Lower order models for virtual demonstrations (NETL with ORNL, Texas A&M, San Diego State Univ.)

Planned

• Explore application of fast SPH and principal component decomposition techniques to generate fast models of FE processes for virtual environments

Multi Phase Flow Models
Current

• MFIX enhancement - A coordinated set of tasks to improve NETL’s mechanistic multi phase modeling code MFIX (NETL with ORNL, Ames National Lab, Fluent Inc, Aeolus Research, Dow Corning, Princeton University)

• Three Phase Reactor models for fuels production (NETL, Univ of Pittsburgh, Auburn, IIT)

Planned

• Enhance MFIX with Cartesian meshing, large eddy simulation, discrete element solver, n-phase implementation, chemistry and heat transfer improvements.

• Enhance three-phase computational methods for FE applications

Subsystem Models for Virtual Environments
Current

• Gas Turbine Combustor Modeling (NETL)

• Fuel Cells Models (NETL with Aeolus Research)

• Black Liquor Gasification modeling (NETL with West Virginia University)

• Cofiring of biomass and coal in a PC boiler (NETL)

• Entrained flow gasifier (NETL, UNDERC)

Planned

• Implement standard turbine combustion codes for FE applications

• Develop codes for fuel cells in virtual environments

• Develop code for entrained flow gasifier

Systems Models for Virtual Environments
Current

• Dynamic systems models for circulating fluidized beds (NETL)

• Dynamic models for fuel cell based power generating systems (NETL)

Planned

• Implement dynamic system models for circulating fluid beds and fuel cell systems in virtual environments

Virtual Environments Center
Current

• Create 3D representations of Vision 21 equipment and plants virtual environments (NETL)

• Virtual Environments Center Development (NETL)

• Virtual simulation integration of models and 3D representations (NETL)

• Upgrade computing resources with added cluster (NETL)

Planned

• Create virtual front ends for existing FE facilities into a virtual environment

• Maintain and improve NETL and scientific computation and virtual environments center.

• Improve integration of subsystem component models and dynamic system models into virtual environments.

Supercomputing Consortium for Scientific Computing (SC)2
Current

• Acquire access to super-computers at the PSC

• Acquire collaboration from WVU virtual environments center

• Promote regional use of Supercomputing and the high speed Internet

Planned

• Acquire access to PSC’s teraflop machine

• Strengthen regional usage of PSC machines and Internet