Department of Physics and Astronomy,Kinard Laboratory Building,Clemson University
“IMPROVING THE PHYSICS AND SPEED OF DELPHI POISSON-BOLTZMANN SOLVER”
Emil AlexovElectrostatic forces and energies are one of the major components of the total energy of biological macromolecules. However, computing the electrostatic field distribution in systems made of biological objects immersed in water is not trivial task because of the large degree of freedom associated with the water phase, which in general limits the applications of explicit model to system with sizes smaller than several hundred Angstroms. This problem is avoided by applying continuum electrostatic approaches to deliver the potential distribution, considering that the water and macromolecules are two distinctive dielectric media. Here we report development and implementation in DelPhi of a Gaussian model for atomic densities and its usage to deliver a smooth dielectric function. The performance of the Gaussian DelPhi was benchmarked against solvation energies of small molecules obtained with explicit water simulations and very good agreement was found. The Gaussian DelPhi was also shown to perform much better than standard calculations in delivering the potential distribution is the...Read More
Lets congratulate Jonathan Paul Ligda, another nanoscale PhD student, for defending his Ph.D. dissertation, entitiled: "Effects of Grain Size on the Quasi-static Mechanical Properties of Ultrafine-Grain and Nanocrystalline Tantalum". He completed the work under the supervision of Dr. Qiuming Wei (Mechanical Engineering & Engineering Science) and Dr. Brian Schuster (Army Research Laboratory). We wish him all the best for his bright future ahead.
The Nanoscale Science Ph.D. Program at UNC charlotte would like to congratulate Derek Peloquin and Nathan Behm for getting their team project work published in a peer-reviewed journal. The advance copy of their article, “High-throughput microwave synthesis and characterization of NiO nanoplates for supercapacitor devices” is available online at the Springer’s Journal of Materials Science(DOI: 10.1007/s10853-012-6929-6). As Nathan remarks, “It’s cool to have a publication out of one semester work.”
Nathan Behm and Derek Peloquin joined the Nanoscale Science Ph.D. Program last year, in 2011. They were assigned to Dr. Poler’s group for their interdisciplinary team project in the following spring semester.
The basic idea, as Nathan explains, in the beginning was to make a hybrid device, which combines the high power...Read More