RESEARCH ENTERPRISE

Computational Physics

The ever-increasing computational capabilities have become the third pillar of science in par with theory and experiment. Scientific computation can provide a competitive edge in solving fundamental problems or developing new technological solutions. Louisiana Tech University is one of the six research institutions that form the backbone of the Louisiana Optical Network Initiative (LONI), a $50M investment in the State’s IT infrastructure. Our faculty work with top- high-performance computing (HPC) resources including the LONI’s supercomputer Queen Bee 2, ranked #46 in the world at the time of commissioning (November 20014), and the local CAPS community cluster Cerberus. The main research topics related to HPC and investigated by our faculty include

• Grid and cloud computing,
• Numerical methods for partial differential equations related to electromagnetic, acoustic, elastic, thermal and fluid problems,
• Interface and inverse problems,
• Atomic and coarse-grained simulations; multi-state models of DNA, nucleosomes, and chromatin,
• Multi-scale simulations of organic conductors and nanostructures, and
• Computational chemistry, structure, energetics, and reactivity of organolithium compounds; catalytic reactions of oxide clusters and surfaces.

Research Highlights

Dr. Derosa has edited a book entitled “Multiscale Modeling: From Atoms to Devices” (CRC Press). This book presents comprehensive approaches toward modeling of nanoengineered materials and devices that are multiscale in nature. Dr. Wick’s research entitled “Molecular Mechanism of CO₂ and SO₂ Molecules Binding to the Air/Liquid Interface of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid: A Molecular Dynamics Study with Polarizable Potential Models” was featured on the cover of Journal of Physical Chemistry B. This work developed a state of the art molecular models and used them to describe how room temperature ionic liquid’s interface, in particular, can be used. Dr. Wick’s research entitled “Molecular Mechanism of CO₂ and SO₂ Molecules Binding to the Air/Liquid Interface of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid: A Molecular Dynamics Study with Polarizable Potential Models” was featured on the cover of Journal of Physical Chemistry B.