K.Lance Kelly's official webpage

K. Lance Kelly

Project Research Staff (Postdoc) with Tetsu Tatsuma
JSPS Postdoc with Koichi Yamashita
Postdoc for John C Tully, Yale Chemistry
Short Term Postdoc for George C Schatz
PhD, Chemistry, Northwestern U.
advisors: G. Schatz and
R.P.Van Duyne
BS, Chemistry, Texas A&M U.
Place of Birth: Ft. Worth, Texas

2007-present
Sept 2004-2006
Sept 2002-Sept 2004
Feb 2002-Aug 2002
Jan 2002

May 1996
July 22, 1975

Note: To keep in step with most chemists on the net, the below information is painfully out of date. (Circa 2004)

Research, Career Interests

My research can be generally categorized as using computers to gain insight on emerging problems in chemistry, material science, and nanotechnology. I enjoy working closely with experimental collaborators, which has been a continuing trend in my work. My proposed research is available upon request. Outlined here is my current and previous work.

Research in the Tully Group delved into the problem of surface erosion that occurs to satellites and space shuttles as they orbit the earth. This work was completely new to me, and one publication is expected in 2005. Low Earth Orbit (LEO) is approximately 300 km up, where the atmosphere is faint, but still present. The predominant chemical species is atomic oxygen in it's lowest energy quantum electronic state O(³P). Organic materials are known to degrade rapidly in LEO, and are thought to react efficiently upon impact with the incident O atoms. At these orbital velocities, each collision imparts a kinetic energy of about 5 eV, or roughly 450 kJ/mol. This energy is larger than the range considered in combustion chemistry, and well under the energies typical in particle physics.

Details of the most important mechanism of surface degradation are unknown. Our approach to the problem is multifaceted, including examining the fundamental interactions via ab initio dynamics (CPMD and VASP), building a new semi-empirical model for somewhat larger scale dynamics, and my specific project: simulating erosion morphologies on the macroscopic scale. The latter is implemented via a kinetic Monte Carlo (KMC) routine written in FORTRAN. We consider graphite as a test material, and then apply lessons learned to more advanced materials, such as the polymer Kapton.

My previous research at Northwestern University under George Schatz and Richard Van Duyne dealt with the optical properties of noble metal nanoparticles. Gold, silver, and copper particles exhibit optical activity in the visible range; meaning they strongly absorb and scatter light of different wavelengths. This has been known experimentally for a very long time: gold colloid (spherical shaped particles, mostly) produce the brilliant red color of many medieval windows. Silver colloid imparts a yellow color and copper a greenish one, but they have been produced with efficiency only recently, thus aren't as prominent in historical items. Advanced sensor technologies are being developed now which utilize these spectral properties.

Metal nanoparticles also play a starring role in the mystery of surface enhanced spectroscopies, a topic related to proposed optical technologies and single (small) molecule detection. Molecules behave differently when they are near a rough noble metal surface (such as a nanoparticle), and often times their spectral signal is enhanced by many orders of magnitude. The primary mechanism of this enhancement is electromagnetic, where the particle enhances the light's electric field near the surface.

Both of these applications are well served by methods of classical electromagnetics. My dissertation describes several methods (numeric and analytic) applied to gold and silver particles of various sizes and shapes, with emphasis on trigonal particles. Experimentally relevant parameters such as surrounding media (suspending solution or solid support) were included in the study of spectral properties and the surrounding electric field.

Research in Japan. My recent research addresses photochromic activity of TiO2 films with embedded silver nanoparticles. Using similar techniques as my graduate research, we've elucidated the most probable nanostructure for the metal embedded deep within the film. More details will be available follwing hopeful publication of our recently submitted paper. (September, 2005)

My career goals, to attain a professor position at a college or university with a balance between instruction and research. Finding a good scholarly and personal fit is the most important factor in my search of chemistry departments. I intend to continue computer-based research, and I'm also looking forward to opportunities for experimental work and collaboration.