Projects

Atomistic simulations of the nitrogen fixation by Mo-dependent nitrogenase

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

Project type

Large-Scale EMSL Research

We propose to use EMSL supercomputing resources to gain a molecular level understanding of how substrate binding, electron, and proton delivery are controlled by the nitrogenase metalloenzyme to…

Bio-Inspired Homogeneous Catalysts for Energy Storage and Production

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Molly O'Hagan

Project type

Large-Scale EMSL Research

This proposal is in response to the Energy Materials and Processes Science Theme proposal call requesting resources to support three research programs at PNNL: the DOE Basic Energy Sciences &quot…

Predicting solvent mediated preferential ion pairing in ionic solute mixture

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vijayakumar Murugesan

Project type

Large-Scale EMSL Research

A comprehensive understanding of solvent mediated ion pair formation between ionic solutes at the molecular- and mesoscale level remains elusive. This knowledge gap prevents the straightforward…

Aerosol properties and processes in remote marine environment

Lead Institution

Washington University in St. Louis

Principal Investigator

Jian Wang

Project type

Large-Scale EMSL Research

With their extensive coverage, low clouds greatly impact global climate. Presently, low clouds are poorly represented in global climate models (GCMs), and the response of low clouds to changes in…

Oxidative corrosion of uraninite (UO2) surfaces

Lead Institution

University of Chicago

Principal Investigator

Joanne Stubbs

Project type

Large-Scale EMSL Research

Uraninite (UO2) is the most abundant uranium ore mineral, its synthetic analog is the primary constituent of most nuclear fuels, it is the desired product of bioremediation strategies for uranium…

Mechanisms of Fe(II)-Catalyzed Transformation of Fe(III)-(Oxyhydr)oxides

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Large-Scale EMSL Research

Interaction of aqueous Fe(II) with major Fe(III)-oxides and oxyhydroxides yields the enigmatic catalytically reactive "sorbed Fe(II)" species and apparent facile recrystallization of even…

Building a Predictive Understanding of Particle-Based Mineral Growth

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James De Yoreo

Project type

Large-Scale EMSL Research

Traditional models of mineral formation through monomer-by-monomer addition have been challenged by recent evidence for crystallization through the addition of "particles," ranging from…

Quantifying variability of soil organic carbon quality as a function of floodplain heterogeneity and downstream distance in a mountainous watershed

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Joel Rowland

Project type

Large-Scale EMSL Research

Recent research has highlighted the importance of rivers and floodplains as a terrestrial carbon reservoir (Wohl et al., 2012; Regnier et al., 2013; Sutfin et al., 2016) and global assessments…

Understanding the Mechanism of CO Hydrogenation to Oxygenates over Ternary Catalysts: An Integrated Approach Using In Situ and Operando Experimental Techniques

Lead Institution

Washington State University

Principal Investigator

Norbert Kruse

Project type

Large-Scale EMSL Research

The submitted proposal will enable highly focused scientific research using unique facilities and expertise at EMSL. This research is largely complementary to ongoing work on oxygenates formation via…

Interactions of Aerosols, Clouds and Precipitation in the Earth System: From molecular scale to global climate simulation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Philip Rasch

Project type

Large-Scale EMSL Research

This proposal requests cascade resources (0.8M node hours) to produce a more reliable model for climate studies. Staff time is funded with support from other BER projects. Our goals are to (1)…

Characterization of sea spray aerosol under future ocean conditions with implications for cloud formation processes

Lead Institution

State University of New York at Stony Brook

Principal Investigator

Josephine Aller

Project type

Large-Scale EMSL Research

Oceans cover 71% of the Earth's surface, contain nearly half the global primary productivity, and are a major source of atmospheric Sea Spray Aerosol (SSA) representing one of the most uncertain…

NMR Studies of Multivalent-ion Electrode Materials for Next Generation Multivalent-Ion Batteries

Lead Institution

Argonne National Laboratory

Principal Investigator

Baris Key

Project type

Large-Scale EMSL Research

Lithium-ion batteries are currently the rechargeable battery systems of choice in any high energy density application. Existing materials are unable to keep up with the ever growing demands of the…

Mapping the Role of Semivolatile Organics in Aerosol Growth Dynamics

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Rahul Zaveri

Project type

Large-Scale EMSL Research

Recent theoretical and laboratory studies have revealed that the timescales of secondary organic aerosol (SOA) partitioning and the associated aerosol growth kinetics depend on the complex interplay…

Static and dynamic study of interfaces and grain boundaries in solution processed halide perovskite based advanced energy conversion systems

Lead Institution

University of California, San Diego

Principal Investigator

Ying Meng

Project type

Large-Scale EMSL Research

Advanced energy conversion systems that meet global demands present a formidable goal for a sustainable future. Renewables resources are underexploited, and warrant further research to exploit their…

Omics acceleration of systems improvement of photosynthetic efficiency for higher sustainable yields of bioenergy and bioproduct feedstocks.

Lead Institution

University of Illinois at Urbana-Champaign

Principal Investigator

Stephen Long

Project type

Large-Scale EMSL Research

Increasing sustainable yields of feedstocks is critical to economic, environmental and land resource viability of bioenergy and bioproduct systems. Photosynthesis is a fundamental contributor to…

Design of Cathode Materials for Li-ion Batteries with High Capacity

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Exploratory Research

This project involves the understanding and design of new cathode materials for lithium-ion batteries by carrying out and analyzing electronic structure calculations employing density functional…

Photochemical Dynamics of Methylamine and Bromoacetyl Chloride: Model Systems for Method Testing and Development

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Exploratory Research

In this study, we will analyze computationally the photodissociation of methylamine (CH3NH2) and bromoacetyl chloride (C2H2BrClO) by using a set of methods for modeling photodynamics that are under…

Microbial role in disintegration and formation of clay mineral-organic matter associations

Lead Institution

Miami University

Principal Investigator

Hailiang Dong

Project type

Exploratory Research

Recent study estimates that soil is one of the three largest reservoirs of organic matter (OM) on Earth. Soil carbon is a highly dynamic carbon repository, and its turnover time has a major impact on…

Colony plasticity of filamentous fungi

Lead Institution

Westerdijk Fungal Biodiversity Institute

Principal Investigator

Ronald de Vries

Project type

Exploratory Research

We will use the ascomycete industrial workhorse A. niger, which is one of the best studied fungal species with respect to plant biomass conversion. In nature, fungal colonies can cover substantial…

The Transformation of Tetrahedral to Octahedral Coordination in Anions of Interest in High-Level Tank Waste

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jian-zhi Hu

Project type

Exploratory Research

We propose to use nuclear magnetic resonance (NMR), Raman and Fourier transform-infrared (FT-IR) spectroscopy in combination with computational modeling to study the conversion of soluble tetrahedral…