Basic Energy Sciences
DOE's Office of Basic Energy Sciences (BES) sponsors research in areas including materials sciences, chemical sciences, geosciences, and engineering. NERSC provides computational support for a large number of BES projects.
Materials science researchers using NERSC systems during the past year clarified how the properties of materials are changed during ion irradiation or cluster bombardment; modeled microstructural pattern formation during the growth of solids; developed the first method for calculating the optical properties of insulators and semiconductors from first principles, which may lead to the synthesis of higher-temperature superconductors; completed the first million-atom simulation of semiconductor quantum dots, a key area of research for atomic-scale computing; and improved the techniques for determining macroscopic mechanical properties from microscopic calculations, which will accelerate the search for ultra-hard materials and protective coatings.
Chemical science researchers studying the molecular basis of complex fluids achieved the first molecular-simulation-based prediction of the viscosity index of a lubricant; this kind of simulation could lead to the creation of more efficient and environmentally benign lubricants and solvents. Other computational chemists characterized the electronic structure of ceramic-metal interfaces, which is important for the development of improved sensors, electronic components, medical prostheses, and high-temperature alloys; worked on first-principles prediction of materials performance for electrolytes and electrodes in batteries and fuel cells, which reduces the need for expensive trial-and-error experimentation; studied electron transfer dynamics at semiconductor-liquid interfaces, which may eventually lead to new or improved alternative energy sources; developed computational procedures for atomic structure calculations that can predict properties such as energy levels, binding energies, and transition probabilities; and applied the molecular theory of matter to metastable liquids, enriching the fundamental understanding of metastability.
Unlocking the mysteries of combustion through numerical simulations requires a multidisciplinary approach that involves specialists in fields such as computational fluid dynamics and chemical kinetics. In a new approach to simulating chemical kinetics, the solution of ordinary differential equations has been parameterized by a set of algebraic polynomials; this approach has produced accurate simulations in one-tenth the processing time.
Modeling microstructural pattern formation during the growth of a solid helps determine what the final properties of the fabricated material will be.
Researchers are also using NERSC computers to simulate step-by-step chemical reactions in diesel fuel combustion, model turbulent combustion as found in gas burners, elucidate the mechanisms of soot formation, and identify the exact mechanism that determines the formation of polycyclic aromatic hydrocarbons (PAHs), which are potent carcinogens and mutagens formed during incomplete combustion of fossil fuels. (The contributions of NERSC staff mathematicians to simulating the fluid dynamics of combustion are discussed below in the section "Combustion Modeling.")
In the geosciences, researchers are modeling the molecular structure at the surface of hydrated clay minerals, which are important in petroleum production and the containment of environmental contaminants; developing next-generation wave propagation and hydrodynamics codes for computational geophysics; and developing high-resolution geophysical imaging software that will be an essential tool for DOE projects involving oil, gas, coal, geothermal energy, and geophysical exploration, as well as environmental restoration of contaminated sites and nuclear waste.
Engineering problems involving slurries, fluidized beds, hydraulic fracturing, and many other applications will benefit from the first parallel numerical software that can directly simulate solid particles moving in a viscoelastic fluid.