Computational chemistry for graphene-based energy applications: progress and challenges

YesResearch in graphene-based energy materials is a rapidly growing area. Many graphene-based energy applications involve interfacial processes. To enable advances in the design of these energy materials, such that their operation, economy, efficiency and durability is at least comparable with fossil-fuel based alternatives, connections between the molecular-scale structure and function of these interfaces are needed. While it is experimentally challenging to resolve this interfacial structure, molecular simulation and computational chemistry can help bridge these gaps. In this Review, we summarise recent progress in the application of computational chemistry to graphene-based materials for fuel cells, batteries, photovoltaics and supercapacitors. We also outline both the bright prospects and emerging challenges these techniques face for application to graphene-based energy materials in future.vesk

A CRCD Experience: Integrating Machine Learning Concepts into Introductory Engineering and Science Programming Courses Abstract

Machine Learning has traditionally been a topic of research and instruction in computer science and computer engineering programs. Yet, due to its wide applicability in a variety of fields, its research use has expanded in other disciplines, such as electrical engineering, industrial engineering, civil engineering, and mechanical engineering. Currently, many undergraduate and first-year graduate students in the aforementioned fields do not have exposure to recent research trends in Machine Learning. This paper reports on a project in progress, funded by the Nationa

The determination of psilocin and psilocybin in hallucinogenic mushrooms by HPLC utilizing a dual reagent acidic potassium permanganate and tris(2,2´-bipyridyl)ruthenium(II) chemiluminescence detection system

This paper describes a procedure for the determination of psilocin and psilocybin in mushroom extracts using high-performance liquid chromatography with postcolumn chemiluminescence detection. A number of extraction methods for psilocin and psilocybin in hallucinogenic mushrooms were investigated, with a simple methanolic extraction being found to be most effective. Psilocin and psilocybin were extracted from a variety of hallucinogenic mushrooms using methanol. The analytes were separated on a C12 column using a (95:5% v/v) methanol:10 mM ammonium formate, pH 3.5 mobile phase with a run time of 5 min. Detection was realized through a dual reagent chemiluminescence detection system of acidic potassium permanganate and tris(2,2\u27-bipyridyl)ruthenium(II). The chemiluminescence detection system gave improved detectability when compared with UV absorption at 269 nm, with detection limits of 1.2 × 10−8 and 3.5 × 10−9 mol/L being obtained for psilocin and psilocybin, respectively. The procedure was applied to the determination of psilocin and psilocybin in three Australian species of hallucinogenic mushroom

Global potentials for the interaction between rare gases and graphene-based surfaces: An atom-bond pairwise additive representation

Global potentials for the physisorption of rare-gas atoms on graphene and graphite, amenable for a variety of dynamics simulations, are reported. An atom-bond pairwise additive form of the potential is used, where the interaction pairs, represented by proper analytical functions, are constituted by the Rg atom (Rg = He, Ne, Ar, Kr) and the C-C bonds of the graphene sheet(s). The parameters of the atom-bond pair potential, derived from the polarizability of the interacting partners, are fine-tuned, exploiting calculations of the prototypical Rg-coronene system using high-level electronic structure methods and large basis sets. The atom-graphene/graphite potential is further expanded in a Fourier series, and it is found that for an accurate representation of the interaction only a small number of corrugation terms need to be added to the laterally averaged potential. Furthermore, this corrugation part of the potential is both identical for Rg-graphene and Rg-graphite; in other words, inner layers of graphite only play a role in the laterally averaged Rg-graphite potential. For all systems, the hollow at the center of the carbon ring is the preferred adsorption site, although diffusion barriers are low. The present results compare well with previous data regarding well depths and equilibrium distances at different adsorption sites and, for graphite, the long-range dispersion coefficient C3. In addition, binding energies (eigenvalues of the laterally averaged potentials) are in a fairly good agreement with experimental determinations, providing further support for the reliability of the potentials. © 2013 American Chemical Society.The work has been funded by Spanish grants FIS2010-22064- C02-02 and CSD2009-00038. Allocation of computing time by CESGA (Spain) and the COST-CMTS Action CM1002 “Convergent Distributed Environment for Computational Spectroscopy (CODECS)” are also acknowledged. F.P. acknowledges financial support from the Italian Ministry of University and Research (MIUR) for PRIN contracts.Peer Reviewe