Projects | Environmental Molecular Sciences Laboratory

First principles adaptive kinetic Monte Carlo calculations of catalytic reactions at supported nanoparticles

Lead Institution

University of Texas at Austin

Principal Investigator

Graeme Henkelman

Project type

Large-Scale EMSL Research

The goal of this project is to use density functional theory calculations to discover the mechanisms and rates of catalytic reactions on oxide supported metal surfaces and nanoparticles. The focus…

Exploring the mechanisms and kinetics of small peptides towards the search for the global minimum through molecular dynamics simulations

Lead Institution

Technische Universität München

Principal Investigator

Edward Schlag

Project type

Large-Scale EMSL Research

Protein folding is one of the most important and unresolved problems in life science. Given the high complexity of the proteins potential energy surface, it is quite amazing, how nature succeeds to…

Reactivity of primary soil minerals and secondary precipitates beneath leaking Hanford waste tanks

Lead Institution

Pohang University of Science & Technology

Principal Investigator

Wooyong Um

Project type

Exploratory Research

Objectives The primary goals of this project are to (1) quantify reaction kinetics for the dominant mineral dissolution and precipitation reactions that will occur when tank fluids mix with the…

Kinetic Study of Heterogeneous Reaction of Soot with Reactive Oxidants

Lead Institution

Stanford University

Principal Investigator

Hai Wang

Project type

Large-Scale EMSL Research

Heterogeneous reactions occurring between aerosol particles and reactive gaseous species in the atmosphere have significant impacts on atmospheric composition and chemistry, global radiative forcing,…

Surface Selective Studies of Olivine Dissolution by 1H-29Si CP and 25Mg MQMAS NMR

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karl Mueller

Project type

Large-Scale EMSL Research

Mineral trapping is a proposed mechanism for sequestering atmospheric carbon dioxide, allowing permanent confinement of this greenhouse gas. However, the sequestration process requires readily…

Investigation of the metal binding octarepeat region from the human prion using nanoscale computer simulations

Lead Institution

Industrial Summit Technology

Principal Investigator

Eric Yezdimer

Project type

Large-Scale EMSL Research

Several debilitating neurodegenerative diseases, including mad cow and Creutzfeldt-Jakob diseases, are characterized by the production of a misfolded conformation of an endogenous cellular form of…

Ab Initio Studies on Voltage Gating of Ion Channels

Lead Institution

City College of New York

Principal Investigator

Michael Green

Project type

Large-Scale EMSL Research

Abstract: The ab initio and DFT computations proposed here will clarify the mechanism of ion channel voltage gating. Ion channels are proteins in cell membranes that allow passage of K+, Na+, or Ca2+…

Glycolipid Structure, Dynamics and Recognition in a Membrane Environment

Lead Institution

University of Georgia

Principal Investigator

Robert Woods

Project type

Large-Scale EMSL Research

Eukaryotic cells depend on external surface markers, such as glycolipid molecules, to recognize and bind various other molecules as part of normal growth and maturation. As glycolipid molecules are…

Development of Novel Electrolyte and Electrode Materials for a New Generation of Low-Temperature SOFCs Using First-Principles Atomistic Thermodynamics

Lead Institution

Georgia Institute of Technology

Principal Investigator

Meilin Liu

Project type

Large-Scale EMSL Research

The objective of the proposed study is to gain a fundamental understanding of ion-electrode and fuel-electrode/electrolyte interactions in solid oxide fuel cells at low temperatures. First, the…

Use of EMSL Scanning Microscopy Capabilities to Study Soil Mineral Weathering

Lead Institution

Washington State University

Principal Investigator

J. Dickinson

Project type

Exploratory Research

Our research concerns the effect of rooted plants on chemical weathering of minerals, focusing on the associated export or loss of base cations in drainage and runoff (chemical denudation). Our work…

Strontium in Inorganic Materials Studied with High-Field Solid-State NMR Spectroscopy

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karl Mueller

Project type

Large-Scale EMSL Research

During prior research at PNNL, we found that DFS-QCPMG NMR on the 21.14 T spectrometer provides significant sensitivity enhancement for 87Sr, permitting studies of strontium bound in anhydrous…

Contribution of Biosorption Processes to the Sustained Removal of Uranium from Groundwater in the Absence of Added Electron Donor

Lead Institution

University of Massachusetts Amherst

Principal Investigator

Lucie N'guessan

Project type

Large-Scale EMSL Research

An unexpected phenomenon occurred in the ongoing field studies at the Environmental Remediation Sciences Program study site in Rifle, CO. Long-term removal of uranium from the groundwater following…

Adhesion of Polymer Spheres to Modified Natural Fibers

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James Holbery

Project type

Large-Scale EMSL Research

The technical motivation of the research is to advance current capabilities in natural fiber surface chemistry to develop modification processes that simultaneously displace water within the fiber…

Reduction of U6+ by magnetite and the rate of electron transfer

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Frances Skomurski

Project type

Large-Scale EMSL Research

The reductive adsorption of uranium(VI) by ferrous iron in magnetite (Fe3O4) is an important process for reducing the mobility of contaminants in groundwater and for sequestering radionuclides in the…

Hydronium Hydroxide at Platinum Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James Cowin

Project type

Large-Scale EMSL Research

Hydronium hydroxide is in principle a very high-energy form of water. Normally it is considered too unstable to exist. Recent work at PNNL finds a particularly stable form of water adsorbed on a…

High-Resolution 27Al and 133Cs NMR of Weathered Hanford Sediments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karl Mueller

Project type

Large-Scale EMSL Research

Hanford vadose zone sediments (Hanford coarse, Hanford fine, and Ringold silt) have been weathered by reaction with a simulated Hanford tank waste leachate and examined with a wide array of…

Measurement of Saturation-Dependent Anisotropy in Hydraulic
Conductivity of Hanford Vadose Zone Sediments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Fred Zhang

Project type

Large-Scale EMSL Research

The geologic framework of the Hanford vadose zone is very complex with a high degree of heterogeneity and anisotropy in its physical, hydrologic, and geochemical properties. This complex…

Degradation of Lignin Using Homogeneous Catalysis in Ionic Liquids

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Zongchao Zhang

Project type

Large-Scale EMSL Research

The objective of the proposed work is to use ionic liquids as a reaction medium for homogeneous catalysis of the lignin degradation process, using weak-base organic catalysts that are soluble in…

Use of EMSL Scanning Microscopy Capabilities to Study Soil Mineral Weathering

Lead Institution

Washington State University

Principal Investigator

J. Dickinson

Project type

Exploratory Research

Our research concerns the effect of rooted plants on chemical weathering of minerals, focusing on the associated export or loss of base cations in drainage and runoff (chemical denudation). Our work…

SEM of Life Stages of Gall Wasps of the Family Cynipidae

Lead Institution

Humboldt State University

Principal Investigator

John DeMartini

Project type

Exploratory Research

For the partifcipant to learn scanning microscopy. For the participant to produce SEM photos of life stages of a variety of gall wasps found in California oak trees.