个人简介

B.S., 1991, Oklahoma State University Ph.D., 1996, University of California, Berkeley Postdoctoral Fellow, 1997-2000, University of Colorado

研究领域

Theoretical Chemical Dynamics in Liquids/Clusters/and Nanostructured Materials

Theoretical Physical Chemistry, reaction dynamics, quantum mechanical effects, energy transfer, proton transfer, spectroscopy, solvation effects, nanostructured materials. Our research focuses on the development and application of theoretical methods for describing reaction dynamics, energy transfer, and spectroscopy in condensed phase systems.The emphasis is on understanding at a molecular level the fundamental behavior of interesting chemical systems and phenomena.The goal of our work is to develop accurate theoretical and computational approaches that can be feasibly applied to complex chemical problems including reactions in liquids and nanostructured environments. Some of the specific problems we are addressing are outlined below. Reactions and Spectroscopy in Nanostructured Porous Materials. Nanometer-sized cavities and pores can now be routinely generated in sol-gels, supramolecular assemblies, reverse micelles, zeolites, and even proteins, giving strong impetus to improving our understanding of chemistry in confined solvents.These cavities and pores can serve as nanoscale reaction vessels in which a chemical reaction takes place in the small pool of solvent allowed in the restricted space.One ultimate goal is to control the chemistry occurring in these systems by manipulating the properties of the confining framework as well as the species present. However, there is currently little understanding about how these properties affect chemical reactivity. We are addressing this issue using theoretical and computational approaches, within which the cavity/pore properties can be readily varied and the changes in reactivity directly examined. We are studying the energetics and dynamics of spectroscopy and chemical reactions in solvents confined within nanoscale frameworks using both simple models and atomistic models of silica pores (a snapshot of ethylene glycol confined in a hydrophilic silica pore is shown at right). The fundamental question we are addressing is How does a reaction occur differently in a confined solvent than in a bulk solvent? Charge transfer processes are typically strongly coupled to the solvent and are therefore dramatically affected by the limited number of solvent molecules, geometric constraints, and surface hydrophilicity/hydrophobicity. Thus, we are investigating proton transfer reactions, charge transfer spectra, and isomerization reactions. By understanding how reactivity is connected to the pore characteristics, these studies will assist in the development of design principles for microporous and mesoporous catalysts. Chemical Dynamics in Bulk Liquids. We are also investigating the properties of bulk liquids, particularly the dynamics relevant to chemical reactivity, e.g., reorientation. A key issue, however, is how the dynamics can be probed. Thus, we are examining how different molecular-level interactions and motions affect the spectra of a system. The focus is on vibrational spectra (both linear and nonlinear), which is commonly used as a probe of a chromophore's environment and interpreted accordingly. We are working on testing and refining these approaches for interpreting spectra

近期论文

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Damien Laage and Ward H. Thompson, “Reorientation Dynamics of Nanoconfined Water: Power-Law Decay, Hydrogen-Bond Jumps, and Test of a Two-State Model,” J. Chem. Phys. 136, 044513 (2012). Anthony A. Vartia, Katie R. Mitchell-Koch, Guillaume Stirnemann, Damien Laage, and Ward H. Thompson, “On the Reorientation and Hydrogen-Bond Dynamics of Alcohols” J. Phys. Chem. B 115, 12173-12178 (2011). Ward H. Thompson, ``Solvation Dynamics and Proton Transfer in Nanoconfined Liquids,” Annu. Rev. Phys. Chem. 62, 599-619 (2011). Christine M. Morales and Ward H. Thompson, "Simulations of Infrared Spectra of Nanoconfined Liquids: Acetonitrile Confined in Nanoscale, Hydrophilic Silica Pores," J.Phys. Chem. A 113, 1922-1933 (2009). Katie R. Mitchell-Koch and Ward H. Thompson, “How Important is Entropy in Determining the Position-Dependent Free Energy of a Solute in a Nanoconfined Solvent?” J. Phys. Chem. C 111, 11991-12001 (2007). Brian B. Laird and Ward H. Thompson, “On the Connection between Gaussian Statistics and Excited-State Linear Response for Time- Dependent Fluorescence,” J. Chem. Phys. 126, 211104 (2007). Tolga S. Gulmen and Ward H. Thompson, “Testing a Two-State Model of Nanoconfined Solvents: The Conformational Equilibrium of Ethylene Glycol in Amorphous Silica Pores,” Langmuir 22, 10919 (2006). Ward H. Thompson, “Simulations of Time-Dependent Fluorescence in Nano-Confined Solvents,” J. Chem. Phys.120 , 8125-8133 (2004). Ward H. Thompson, “A General Method for Implementing Vibrationally Adiabatic Mixed Quantum-Classical Simulations,” J. Chem. Phys. 118 , 1059-1067 (2003).