Reduction Potential Predictions for Some 3-Aryl-Quinoxaline-2-Carbonitrile 1,4-Di-N-Oxide Derivatives with Known Anti-Tumor Properties

The ability for DFT: B3LYP calculations using the 6-31g and lanl2dz basis sets to predict the electrochemical properties of twenty (20) 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives with varying degrees of cytotoxic activity in dimethylformamide (DMF) was investigated. There was a strong correlation for the first reduction and moderate-to-low correlation of the second reduction of the diazine ring between the computational and the experimental data, with the exception of the derivative containing the nitro functionality. The four (4) nitro group derivatives are clear outliers in the overall data sets and the derivative E4 is ill-behaved. The remaining three (3) derivatives containing the nitro groups had a strong correlation between the computational and experimental data; however, the computational data falls substantially outside of the expected range

"Hot" for Warm Water Cooling

Liquid cooling is key to reducing energy consumption for this generation of supercomputers and remains on the roadmap for the foreseeable future. This is because the heat capacity of liquids is orders of magnitude larger than that of air and once heat has been transferred to a liquid, it can be removed from the datacenter efficiently. The transition from air to liquid cooling is an inflection point providing an opportunity to work collectively to set guidelines for facilitating the energy efficiency of liquid-cooled High Performance Computing (HPC) facilities and systems. The vision is to use non-compressor-based cooling, to facilitate heat re-use, and thereby build solutions that are more energy-efficient, less carbon intensive and more cost effective than their air-cooled predecessors. The Energy Efficient HPC Working Group is developing guidelines for warmer liquid-cooling temperatures in order to standardize facility and HPC equipment, and provide more opportunity for reuse of waste heat. This report describes the development of those guidelines