Laird Group Research Page
Crystal-melt interfaces of complex systems:
The
structure and dynamics of an interface between a crystal and its
melt are of paramount importance in studies of crystal growth.
Experimental study is difficult as such an interface lies
sandwiched between two dense phases, and experimental data is
lacking, increasing the value of computer simulations to the study
of such systems. Most previous studies have involved simple,
one-component model systems. Using both molecular dynamics
computer simulations and classical density-functional theories, we
are concentrating on more complex systems such as multicomponent
systems (e.g., alloys), systems with molecular interactions and grain boundaries.
Snapshot from a molecular dynamics simulation of a fcc crystal/liquid interface of Aluminum
Phase-Equilibrium and Transport properties of Novel Solvent Media for Environmentally Beneficial Catalysis:
The mission of the Center for Environmentally Beneficial Catalysis, an NSF-funded Engineering research center with headquarters at KU, is the development and application of environmentally friendly catalytic processes for industry. Much of this effort has gone into developing "green" solvent media for catalysis. One class of solvents that is of interest are carbon-dioxide expanded solvents, in which a large amount of carbon dioxide is dissolved into a traditional organic solvent, expanding its volume appreciably. The resulting solvents are "green" in that they reduces the amount of potentially harmful organic solvents necessary to carry out a particular catalytic reaction. These solvent systems also have enhanced mass transport and reactant solubility properties over the neat organic solvents and over super-critical carbon dioxide. We have been using computer simulation to study the phase-equilibrium, structure and transport properties of these novel solvents.
Snapshot from a Gibbs ensemble Monte Carlo simulation of carbon-dioxide-expanded acetonitrile
Development of new algorithms for molecular modeling:
Molecular dynamics computer simulation has become an invaluable tool in chemistry, chemical engineering, physics,materials science and biology; however, its uses are still limited by the relatively small system sizes and short time scales that can be simulated atpresent. Progress in this area therefore comes from advances in computer technology and in the development of efficient and stable algorithms. The latter is the goal of an ongoing multidisciplinary project involving the Laird group in collaboration with Prof. Ben Leimkuhler, an applied mathematician at the University of Edinburgh.
