Christopher Mundy

The role of biopolymers in controlling kinetics of mineral growth via particle aggregation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Dongsheng Li

Project type

Large-Scale EMSL Research

Mineral crystallization is ubiquitous in environmental and biological systems and its progression in these settings reflects an inexorable link between the two. Particle aggregation, such as oriented…

The role of biopolymers in controlling mineral nucleation pathways and aggregation kinetics

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James De Yoreo

Biopolymers are one of the most important regulators in controlling crystallization processes. They guide nucleation and growth by binding ions and/or templating mineral interfaces and alter particle…

Nucleation, Growth and Evaporation Rates of Aerosols

Lead Institution

Iowa State University

Principal Investigator

Theresa Windus

Project type

Capability Research

Aerosols are a critical component in atmospheric radiative forcing and can affect climate in multiple ways - including scattering and absorption of radiation and forming cloud droplets (cloud…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The goal of this project is to apply powerful new simulation techniques to tackle computationally challenging problems in chemical dynamics, with special emphasis on electrochemistry, heterogeneous…

Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sotiris Xantheas

Project type

Capability Research

The field of environmental science is dominated by issues of scaling in space and time. The goal of environmental science is to understand the current state of the environment based on our knowledge…

Computational studies of the heterogeneous production of molecular chlorine by OH oxidation of chloride in sea salt

Lead Institution

University of California, Irvine

Principal Investigator

Douglas Tobias

Project type

Large-Scale EMSL Research

We propose to study, by means of electronic structure calculations, the heterogeneous and bulk mechanisms of the oxidation of Cl- to gaseous Cl2 occurring on the surface and in the interior of marine…

Experimental and Theoretical Investigations on the
Chemistry and Dynamics of Ammonia Borane Dehydrogenation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Thomas Autrey

Project type

Large-Scale EMSL Research

Increasing demands for clean energy sources that do not add CO2 and other pollutants to the environment have resulted in increased worldwide interest in the possibilities of a "hydrogen economy…

Computational studies of the heterogeneous production of molecular chlorine by OH oxidation of chloride in sea salt

Lead Institution

University of California, Irvine

Principal Investigator

Douglas Tobias

Project type

Limited Scope

This proposal requests additional time on Chinook to complete calculations that were in progress when our previous project of the same name was closed, and complete our manuscript for publication.

Computational Design of Materials for Hydrogen Storage

Lead Institution

University of Iceland

Principal Investigator

Hannes Jonsson

Project type

Capability Research

We will carry out a series of theoretical calculations related to the storage of hydrogen in condensed matter for mobile applications. The principal goals of the study are to: A. Identify…

Projects