Group Website

Education

  • Post-Doctoral Fellow, 2003-2005
    Los Alamos National Laboratory, Los Alamos, NM
  • Ph.D. Physical Chemistry, 2003
    Indiana University, Bloomington, IN
  • B.S. Chemistry, 1999
    Central Washington University, Ellensburg, WA

Research

Solution Phase Chemistry – Controlled and Manipulated by Chemical Networks

The organization and dynamic features of solvation are essential driving forces for many industrial and biological processes. Solvation can be understood through molecular self interactions that can be described using both electronic structure methods, and statistical mechanical techniques. However the analysis of these interactions is key to being able to derive enough new chemical insight to control and manipulate solution phase behavior. In this context we are active developers of graph-theoretical methods that interpret chemical systems through their intermolecular networks. Our moleculaRnetworks and ChemNetworks software programs convert cartesian coordinates of chemical systems into intermolecular graphs that are then data-mined to understand new correlating relationships, look for patterns in interactions that are related to reactivity, and can even be related to thermodynamic properties.

Applications

  1. Supramolecular organization within electrolyte solutions, particularly as it pertains to the nuclear fuel cycle, advanced nuclear energy systems and catalysis
  2. Developing new metrics that quantify molecular hydrophobicity allow predictions of distribution/partition coefficients
  3. Solvent organization in confined environments as it relates to separations and storage in nanoporous materials (part of the Department of Energy Center for a Nanoporous Materials Genome)
  4. Solvent organization and reactions at solid:liquid and liquid:liquid interfaces, relevant to environmental remediation at legacy waste sites and separations technologies.

Publications

  • “moleculaRnetworks: an integrated Graph Theoretic and Data Mining Tool to Explore Solvent Organization in Molecular Simulation” B. L. Mooney, L. R. Corrales, A. E. Clark J. Comp. Chem (2012), 33, 853-860.
  • “Novel Analysis of Cation Solvation Using Graph Theoretic Approaches” B. L. Mooney, L. R. Corrales, A. E. Clark, J. Phys. Chem. B (2012), 116, 4263.
  • “Aqueous Surface Chemistry of alpha-Uranophane” J. Kuta, Z. Wang, K. Wisuri, M. C. F. Wander, N. A. Wall, A. E. Clark, Geochimica Cosmochimia Acta (2012) DOI: 10.1016/j.gca.2012.10.056
  • “Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser Induced Fluorescence Studies” J. Kuta, M. C. F. Wander, Z. Wang, S. Jian, N. A. Wall, A. E. Clark, J. Phys. Chem. C (2011), 115, 21120.
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