Amity Andersen

Exploratory Analysis of Glycine Peptide Sorption on Ferrihydrite using Calorimetric Techniques and Molecular Dynamics Simulations

Lead Institution

Texas Christian University

Principal Investigator

Omar Harvey

Project type

Exploratory Research

Ferrihydrite-organic matter associations are ubiquitous in the environment and can control the kinetics and favorability of biogeochemical processes. However, the dynamics and energetics of organic…

Simulating and Modeling Physicochemical Processes of and Characterizing Complex Matter in Environmental and Biological Systems

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

The goal of this proposal is to glean fundamental insight from environmentally- and biologically-relevant complex matter structure and physicochemical processes at the electronic, atomistic,…

Investigation of role of lanthanum oxide in cobalt/cobalt carbide active cobalt-based catalyst for higher alcohol synthesis from biomass derived syngas

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vanessa Dagle

Project type

Exploratory Research

With the depletion of petroleum reserves and increasing concern about the global climate change, catalytic conversion of coal and biomass derived syngas into mixed alcohols may play an important role…

Computational Spectroscopy and Molecular Dynamics of Soil Organic Matter Structure and Interactions with Mineral Surfaces and Solvated Ionic Species

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

The aim of this proposal is to apply atomistic simulation methods to develop insight into the complex structure of soil organic matter (SOM) components, including structural changes and dynamics that…

Investigating Interfacial Interactions in Multivalent Battery Technologies

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vijayakumar Murugesan

The proposed research will advance fundamental knowledge about novel battery materials and address critical needs for predictive understanding of multivalent ion based energy storage systems. The…

Exploring the Radiation Damage Resistance of Nanoscale Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Richard Kurtz

Project type

Exploratory Research

The objective of this research is to rigorously test the hypothesis that internal interfaces can be manipulated at the nanoscale to enhance recombination of radiation-produced defects to dramatically…

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…

Mapping Electron Flux in Biomimetic Catalysts for Artificial Photosynthesis

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Wiedner

The objective of this proposal is to develop a new class of biomimetic molecular photocatalysts for CO2 reduction. The central hypothesis is that the electron flux in artificial photosynthetic…

Simulation of Heterogeneous Catalytic Systems for Identification of Atomistic Features from Microscopy: An Integrated First-Principles Electronic Structure and Chemical Imaging Analysis Approach

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

Simulation using first-principles electronic structure methods has become an integral part of the process of understanding the structure of catalytic surfaces, nanoparticles, and the reactions that…

Identifying the mechanism of bacterial extracellular electron transfer via conductive pili proteins

Lead Institution

Yale University

Principal Investigator

Nikhil Malvankar

Project type

Exploratory Research

Microbial metabolism plays an important role in the global cycling of carbon, nutrients, and metals. Recent discovery of microorganisms sharing energy using direct electrical connections might…

Modeling and Simulation of Complex Matter in the Environment and in Biological Systems

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

The goal of this proposal is to develop insight into the complex structure of matter found in environment and biological systems, including structural changes and dynamics that take place when…

Modeling valence and core-level spectra of molecules and materials via linear-response and real-time TDDFT

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a three-pronged proposal aimed to address valence and core-level excited state properties in molecules and materials using linear-response and real-time TDDFT. This effort will be a…

Speciation of trivalent actinides and lanthanides in the ALSEP solvent extraction system

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Tatiana Levitskaia

Project type

Exploratory Research

Nuclear energy is a clean, carbon neutral energy source that can mitigate the effects of climate change in the coming decades by replacing fossil fuel energy sources. Political and societal…

Data Science Based Redox Molecule Design for Flow Batteries

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

Data science methods using large data sets from experimental and computational sources are proposed to predict organic redox molecules that will greatly improve redox flow battery performance…

Studies on 1,2,3-trichloropropane (TCP) and its derivatives

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Large-Scale EMSL Research

The widespread use of 1,2,3-trichloropropane (1,2,3-TCP) as solvents in paint and varnish removal, cleaning and degreasing, etc. has resulted in it becoming an emerging pollutant in the environment …

Multinuclear Solid-State NMR Studies of Environmental and Biological Systems

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karl Mueller

My research team at EMSL carries out a number of studies that utilize a combination of high-resolution, solid-state nuclear magnetic resonance (NMR) spectroscopy and computational chemistry to…

Valence and Core-Level Excited State Spectroscopy and Dynamics and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a multi-pronged proposal aimed at theoretical developments and modeling of a variety of spectroscopies (UV/Vis, XAS, XES, EELS, NMR, EPR, Raman), ultrafast electron (de)localization dynamics…

Mapping Electron Flux in Biomimetic Catalysts for Artificial Photosynthesis

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Wiedner

This proposal requests computational resources to support the Open Call LDRD “Artificial Photosynthesis with Next Generation Molecular Catalysts” (Wiedner). This research program focuses on the…

Accurate Embedded-Cluster Modeling of Insulators: Applications to Metal Oxide Surface Chemistry & Surface Excitation Processes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

The accurate characterization of adsorbate reactivity and surface excitation processes at surfaces like metal oxide interfaces is key to understanding, controlling, and designing molecular…

Dynamical Behavior of Hydrocarbons Under Nanopore Confinement

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karl Mueller

It is becoming increasingly clear that organic molecules present as gas species, in aqueous and mixed-volatile fluids - ranging from simple hydrocarbons and carboxylic acids to branched and cyclic…

Computational Studies of Complex Matter in the Environment

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

The goal of this proposal is to develop insight into the complex structure of natural organic matter (NOM) components, including structural changes and dynamics that take place when NOM components…

Valence and Core-Level Excited State Spectroscopy and Dynamics and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a multi-pronged proposal aimed at theoretical developments and modeling of a variety of spectroscopies (UV/Vis, XAS, XES, EELS, NMR, EPR, Raman), ultrafast electron (de)localization dynamics…

Develop fundamental surface science characterization data for use in improving mixed alcohol
synthesis catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Shawn Kathmann

Project type

Exploratory Research

This project will develop basic information about the surface and bulk nature of various mixed alcohol synthesis catalysts in succsive states, oxide, reduced and used. This information will combine…

Magnetic and optical response properties for characterization of catalytic sites and environmental waste sensor systems

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

First-principles simulation complements experimental efforts at characterization of complex materials for catalysis in processes such as biomass-derived fuel and chemical production and for chemical…

Stabilization of organic carbon by complexation with iron colloids formed during biogeochemical weathering of basalt

Lead Institution

University of Arizona

Principal Investigator

Jon Chorover

Project type

Large-Scale EMSL Research

This project is part of a larger, multi-year effort to evaluate the development of spatial and temporal heterogeneity as a result of microbial colonization and biogeochemical weathering of granular…

Mineralogy exerts control on organic molecules zonal structuring and reordering

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Odeta Qafoku

Organic C preservation in soil environments is predominantly driven by organic matter: soil mineral interactions. Yet, mechanistic uncertainties remain, namely how spatial variation in mineralogy…

Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

Catalysis is governed by a delicate balance between a myriad of competing bond making and breaking processes including adsorption, reaction, desorption, and surface diffusion that occur at active…

Inorganic materials for pertechnetate detection and management

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Tatiana Levitskaia

Project type

Large-Scale EMSL Research

One of the DOE-EM current challenges is to meet regulatory requirements for near term technetium (Tc) disposal due to excess Tc in DOE waste streams. Design of novel Tc separation and immobilization…

Valence and Core-Level Excited State Spectroscopy and Dynamics and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a multi-pronged proposal aimed at theoretical developments and modeling of a variety of spectroscopies (UV/Vis, XAS, XES, EELS, NMR, EPR, Raman), ultrafast electron (de)localization dynamics…

Beam ionization: who gets the charge and why do some get broken up about it?

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Christopher Anderton

Beam ionization is the key method for directly probing samples for in situ chemical analysis. We aim to understand the mechanisms of small molecule desorption and ionization from different substrates…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The objective of this project is to develop and apply innovative high-performance computing techniques and simulation methods in order to address computationally challenging problems in chemical…

RE-free Phosphors for Lighting Applications

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Carlos Fernandez

Nitrides and oxynitrides have attracted significant attention in recent years because of their remarkable (thermal and chemical) stability, good fracture toughness while exhibiting unusual…

Molecular Dynamics Simulations of Lignin Dimers onto FeOOH Mineral Surfaces

Lead Institution

University of Maine

Principal Investigator

Tsutomu Ohno

Project type

Limited Scope

Molecular-level information is needed to improve our understanding of the mechanisms that control terrestrial carbon stabilization in the form of soil organic matter (OM). This Rapid Access General…

Introducing Parallel Computing to Undergraduate Students

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Kevin Glass

Parallel computing is growing in importance in both the scientific and commercial computing worlds. Part of this growth can be attributed to changes in computer architecture such as multicore…

Structural evolution and phase transformation characteristics of amorphous silicon upon lithiation and delithiation

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Lea

Amorphous silicon (a-Si) has been identified as a candidate high capacity anode material for lithium ion batteries. A fundamental challenge with a-Si is the large volume change upon lithium…

Structure and Chemical Mapping of Soil Organic Matter on Mineral Surfaces

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Ravi Kukkadapu

Secreted and decomposing soil organic matter (SOM) containing carbon, nitrogen, phosphorus, and metals form the basis of many bio/organic matter-mineral interactions in soils. These compounds are …

Develop fundamental surface science characterization data for use in improving mixed alcohol synthesis catalysts via Computational Investigation of Ethanol Synthesis from Biomass-derived Syngas Using Rh-based Catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Shawn Kathmann

Project type

Exploratory Research

Novel catalyst design is essential and combined experimental and theoretical/computational catalysis can provide the essential mechanisms, influence of promoters, energetics, selectivity, and…

A multi-modal approach to understanding the structural evolution and phase transformation of amorphous silicon upon lithiation insertion and extraction

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Lea

Amorphous silicon (a-Si) has been identified as a candidate high capacity anode material for lithium ion batteries. A fundamental challenge with a-Si is the large volume change upon lithium…

Extracellular Research Thrust for EMSL SSA

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kirsten Hofmockel

Here we propose to address the basic geochemical and biogeochemical interactions that mediate organic-mineral interactions. Identifying binding mechanisms at the organic matter-mineral interface will…

Surface-Induced Dissociation of Large Molecules in Mass Spectrometry

Lead Institution

Purdue University

Principal Investigator

Julia Laskin

Project type

Large-Scale EMSL Research

The general objective of our research is to achieve a fundamental understanding of the reaction kinetics and dynamics of activating and dissociating complex molecular ions, develop molecular level…

Understanding molecular-scale complexity and interactions of soil organic matter

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

The goal of this proposal is to focus on the fundamental molecular-level (nanometer) structure and interactions of soil organic matter (SOM) using well-established approaches that provide…

Fundamental Understanding of Technetium-Inorganic Solid Interactions

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sayandev Chatterjee

The rising global demand for carbon free energy has placed a considerable burden on renewable energy sources like solar and wind energy in terms of scalability, cost, materials and land use to…

Catalysis Research Campaign: An Integrated Multi-Capability Approach for Analysis of Catalytic Systems

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Research Campaign

In this research campaign, advanced capabilities within the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory will be integrated for in-depth, molecular…

Valence and Core-Level Excited State and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a multi-pronged proposal aimed at theoretical developments and modeling of a variety of spectroscopies (UV/Vis, XAS, EELS, NMR, EPR, Raman), ultrafast electron (de)localization dynamics and…

Integrated Mutli-omics Analyses for the Prediction of Metabolic Flux in Lignin Conversion

Lead Institution

Washington University in St. Louis

Principal Investigator

Marcus Foston

Project type

Large-Scale EMSL Research

The last decade has witnessed the tremendous power of systems biology and multi-omics tools to characterize and understand complex biological systems, computational tools to integrate and leverage…

Real-time electron dynamics & linear-response excited-state properties of molecules and materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a two-pronged proposal aimed to address excited state properties in molecules and materials using real-time electronic dynamics and linear response based excited-state approaches in…

Mesoscale Quantum Chemistry - Benchmarking, Parameterization and Application to Biomass Pyrolysis

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Donald Baer

A critical problem in computational chemistry is how to extend rigorous quantum and molecular calculations to the large time and spatial scales needed for relevant applications. For example, solvent…

Extracellular Research Thrust for EMSL SSA

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kirsten Hofmockel

This project will develop a conceptual framework that defines the biotic and abiotic mechanisms regulating the persistence of mineral associated organic matter (OM). The specific goals are to…

Site specific atomic resolution probing of structure-property relationship under dynamic and/or operando conditions using in-situ and ex-situ chemical imaging based on multi-instrument approach

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Chongmin Wang

The goal of this proposal is to develop chemical imaging capabilities that drive the atomic-level imaging and spectroscopic analysis of materials related to energy and environmental issues under in…

In situ Solid-State NMR/Computational Study of Carbohydrate-Based Biomass Conversion in Porous Catalysts

Lead Institution

University of California, Santa Barbara

Principal Investigator

Susannah Scott

Project type

Large-Scale EMSL Research

Carbohydrate-based biomass is a renewable alternative to fossil fuels for the production of energy-dense, liquid carbon-based chemicals and fuels. Large-scale applications for biomass-derived…

Projects