Ion transport, involving the diffusion and migration of ions within the electrolyte, stands as a fundamental concept in electrochemistry and serves as the driving force for electrochemical reactions. Electric double layers are critical in the fields of electrochemical energy storage and chemical conversion, constituting a central focus of…

We present a new practical exercise to explain the mechanisms of aggregation of some colloids which are otherwise not easy to understand. We have used tennis balls to simulate, in a visual way, the aggregation of colloids under reaction-limited colloid aggregation (RLCA) and diffusion-limited colloid aggregation (DLCA) regimes. We have used the…

Obtaining an accurate microscopic description of water structure and dynamics is of great interest to molecular biology researchers and in the physics and quantum chemistry simulation communities. This dissertation describes efforts to apply quantum Monte Carlo methods to this problem with the goal of making progress toward a fully "ab initio"…

Hydrogen activation on the (100) surface of MoS[2] structures was investigated by means of density functional theory calculations. Linear and quadratic synchronous transit methods with a conjugate gradient refinement of the saddle point were used to localize transition states. The calculations include heterolytic and homolytic dissociation of…

The America COMPETES Reauthorization Act of 2010 (Public Law 111-358) was put in place to invest in innovation through research and development, to improve the competitiveness of the United States, and for other purposes. The table of contents for this Act is as follows: (1) Sec. 1. Short title; table of contents; (2) Sec. 2. Definitions; and (3)…

A Mathematica[TM] package is described that uses simulations and animations to illustrate key concepts in harmonic oscillation and electric circuits for students not majoring in physics or mathematics. Students are not required to know the Mathematica[TM] environment: a user-friendly interface with buttons functionalities and on-line help allows…