David T. Wu

Professor, Chemistry
Professor (By Courtesy), Chemical and Biological Engineering

David WuTechnological and scientific advances in complex materials present many exciting challenges for the theoretician working in chemical engineering or chemistry. More than ever before, fundamental knowledge and control of microstructure can translate directly into materials with novel and superior properties. I believe a combination of analytical theory and computational research can be a highly effective way to acquire an understanding of these diverse materials. My research approach draws widely from both statistical mechanics and modern computational methods and is concerned with a broad range of materials. I am currently pursuing research in four areas:

1. Conformational Effects in Conducting Polymers. I am developing theoretical models for understanding the interplay of geometrical surface and polymer/polymer effects with conformational and conductive properties.

2. Statistical Mechanics of Powders. I am developing statistical mechanical approaches to understand the role of particle morphology, packing, and hysteresis in determining bulk properties.

3. Algorithms for Direct Simulation of Solid-Phase Coexistence. I am developing general algorithms that are expected to be of extensive use for solid phase coexistence.

4. Viral Morphogenesis: Programmed Self-Assembly. My research, involving theory and simulation, is aimed at elucidating the physical and mechanical role of subunit polymorphology in determining the final assembled structure.

Contact

Chemistry

204 Coolbaugh
(303) 384-2066
Fax: (303) 273-3629
dwu@mines.edu

Chemical and Biological Engineering

156 Coolbaugh
(303) 384-2066
Fax: (303) 273-3730
dwu@mines.edu

Labs and Research Centers

Education

  • AB – Harvard University, Department of Chemistry
  • PhD – University of California at Berkeley, Department of Chemistry
  • Post-Doctoral Study – Cambridge University, Cavendish Laboratory and University of California at Santa Barbara, Department of Chemical Engineering and Materials Research Laboratory

Research Areas

Technological and scientific advances in complex materials present many exciting challenges for the theoretician working in chemical engineering or chemistry. More than ever before, fundamental knowledge and control of microstructure can translate directly into materials with novel and superior properties. I believe a combination of analytical theory and computational research can be a highly effective way to acquire an understanding of these diverse materials. My research approach draws widely from both statistical mechanics and modern computational methods and is concerned with a broad range of materials. I am currently pursuing research in four areas:

  1. Conformational Effects in Conducting Polymers. I am developing theoretical models for understanding the interplay of geometrical surface and polymer/polymer effects with conformational and conductive properties.
  2. Statistical Mechanics of Powders. I am developing statistical mechanical approaches to understand the role of particle morphology, packing, and hysteresis in determining bulk properties.
  3. Algorithms for Direct Simulation of Solid-Phase Coexistence. I am developing general algorithms that are expected to be of extensive use for solid phase coexistence.
  4. Viral Morphogenesis: Programmed Self-Assembly. My research, involving theory and simulation, is aimed at elucidating the physical and mechanical role of subunit polymorphology in determining the final assembled structure.

Publications

Chemistry

  • Sum A.K., Wu D.T., Yasuoka K. Energy science of clathrate hydrates: Simulation-based advances MRS Bull. 2011, 36, 205 – 210.
  • Lu N., Zeidman B.D., Luck M.T., Wilson C.S., Wu D.T. A Monte Carlo paradigm for capillarity in porous media Geophysical Research Letters 2010, 37.
  • Rutkevych P.P., Ramanarayan H., Wu D.T. Optimizing the computational efficiency of surface tension estimates in molecular dynamics simulations Computational Materials Science 2010, 49, S95 – S98.
  • Lusk M.T., Wu D.T., Carr L.D. Graphene nanoengineering and the inverse Stone-Thrower-Wales defect Physical Review B 2010, 81.
  • Walsh M.R., Koh C.A., Sloan E.D., Sum A.K., Wu D.T. Microsecond Simulations of Spontaneous Methane Hydrate Nucleation and Growth Science 2009, 326, 1095 – 1098.

Chemical and Biological Engineering

  • X-ray Scattering of Vinyl Polyolefin Liquids and Random Copolymers: Theory and Experiment, Huimin Li, John G. Curro, and David T. Wu, Macromolecules, 41, 2694-2700, (2008).
  • Tight-binding molecular dynamics study of the role of defects on carbon nanotube moduli and failure, R. Haskins, R. Maier, R. Ebeling, C. Marsh, D. Majure, A. Bednar, C. Welch, B. Barker, and David Wu, Journal of Chemical Physics, 127, 074702, (2007).
  • The Effects of Branch Points and Chain Ends on the Thermodynamic Interaction Parameter in Binary Blends of Regularly-Branched and Linear Polymers, Jae S. Lee, Mark D. Foster, and David T. Wu, Macromolecules 39, 5113-5121, (2006).
  • Direct Measurement of Colloidal Particle Rotation and Field Dependence in Alternating Current Electrohydrodynamic Flows, Jesus Santana-Solano, David T. Wu, and David W.M. Marr, Langmuir, 22, 5932-5936, (2006).
  • Hysteresis of Matric Suction and Capillary Stress in Monodisperse Disk-Shaped Particles,Jeremy Lechamn, Ning Lu, and David T. Wu, Journal of Engineering Mechanics, 132, 565-577, (2006).