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Software Interoperability for New Science

Within the Applied Mathematics and Computational Science (AMCS) program we advance the use of scalable computing in scientific and engineering computation, and develop new programming paradigms for novel hardware. Multiscale simulation methods is an indispensable tool in understanding chemical processes and designing new materials. When simulation spans multiple temporal or spatial scales, existing capabilities of a single software package are often insufficient, and a coupling of multiple programming packages developed by different research groups is strongly desirable.

Graphene may shed new light on terahertz metamaterials and plasmonics

Could graphene – a one-layer thick sheet of carbon atoms – be the ingredient needed for super-efficient solar harvesting with metamaterials? Or for “light on wire” plasmonic data transmission? In the Aug. 9 issue of Science, U.S. Department of Energy's Ames Laboratory physicists discuss the potential and challenges of using graphene in metamaterials and plasmonics in terahertz applications, which operate at frequencies between microwave and infrared waves.

Hybrid Nanostructured Organic-Inorganic Catalysts for Water Electrolysis

Hydrogen is a promising energy carrier, but also a valuable chemical used in a variety of industrial processes. Hydrogen is typically produced from natural gas by steam reforming, a process which requires high temperatures and generates CO2. More sustainable routes for H2 production exist. Water electrolysis, for example, is carried out at room temperature, H2 and O2 are the sole products of the reaction, and photovoltaics or wind turbines can supply the current. Unfortunately, several challenges remain.

Modeling Organic Semiconductor Light Emitting Devices (OLEDs)

The goal of the SULI project will be to model organic semiconductor light emitting devices (OLEDs) that are being fabricated within the Photonic Systems FWP. We will develop a novel Monte-Carlo approach to model the transport of holes and electrons in these devices, together with their recombination, that results in the emission of light. Experimentally determined mobilities of electrons and holes and electronic energy levels will be utilized.

Mass Spectrometry Uses in Alternative Energy

Mass spectrometry determines the molecular weight of ionized molecules, from small metabolites to large biological compounds like proteins.  New refinements to this technique also allow measurement of the three-dimensional structure of the ions using a method called ion mobility spectrometry.  We have new instrumentation that combines laser desorption ionization and/or electrospray ionization with ion mobility and time-of-flight mass spectrometry to provide even more thorough measurements of the actual structures of the ions.  This instrumentation is being used to monitor met

Heterogeneous catalysts for renewable energy

SULI 1: Precious metals and metal alloys are important heterogeneous catalysts for renewable energy and materials. However, both of them have their limitations. Precious metals have low natural abundance and are expensive. Metal alloys have unstable surfaces due to surface segregation under reaction conditions, which renders the identification of active sites and the understanding of reaction mechanisms difficult. My research group will address these limitations by developing new intermetallic NP catalysts.

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