We discuss the electrochemical reactions at the oxygen electrode of an aprotic Li-air battery. Using density functional theory to estimate the free energy of intermediates during the discharge and charge of the battery, we introduce a reaction free energy diagram and identify possible origins of the overpotential for both processes. We also address the… (More)
We study the time until a filter becomes clogged due to the trapping of suspended particles as they pass through a porous medium. This trapping progressively impedes and eventually stops the flow of the carrier fluid. We develop a simple description for the pore geometry and the motion of the suspended particles which, together with extreme-value… (More)
Using variational Monte Carlo and highly accurate trial wave functions optimized by Filippi and Umrigar, we calculate a number of molecular properties for the ground state of Li2, Be2, B2, C2, N2, O2, and F2. This is the first time that many of these properties have been computed.