Chemistry & Materials Science
Simulation plays an indispensable role in efforts to understand, predict, and ultimately control matter and energy at the electronic, atomic, and molecular levels. The goal is to provide new or improved materials for use in a wide variety of applications, especially for clean future energy technologies.
Perhaps most exciting is the hugely important trend torward miniaturization in nearly all kinds of materials and the burgeoning area of nanotechnology.
Science drivers include basic and grand challenges in nanostructures, nanorods, nanowires, nano-confined fluids, nuclear fuel materials, novel alloys, quantum dots, superconductors, catalysts, metallic liquids and glasses, ceramics, and more.
Applications inclulde low-emissions combustion, gas separation, hydrogen storage, batteries, fuel cells, power generating turbines, low-power computing, solid-state lighting, electrical energy storage, photovoltaics, tribology, optoelectronics, molecular electronics, superconductivity, and nanophotonics.
A key characteristic is the synergy between molecular simulation carried out at NERSC and experimention carried out at important facilities such as the LBNL Molecular Foundry.
Molecular Dynamics has, for the first time, explained the relationship between capacitance and electrode potential in supercapacitors composed of onion-like carbons (OLCs). Supercapacitors are a novel class of energy storage devices that store charge in two closely spaced electrochemical layers. Read More »
Graphene, a single-atom–thick flat sheet of carbon atoms, is prized for its range of extraordinary properties. It is useful for products ranging from computer displays to solar cells. But now electronic structure computations carried out solely at NERSC suggest a new role for this impressive material. Read More »
These elementary reactions are often at the heart of important processes in combustion and catalysis. Read More »
This project marries chemistry, fluid mechanics, mechanical engineering, physics, and computation to explore a veritable universe of fascinating nanostructures. Read More »