Given the importance of self-healing polymers for chemistry education, herein, we introduce our latest research results in self-healing materials based on thioctic acid into undergraduate chemistry laboratory. In this experiment, a natural small molecule, thioctic acid (TA), and a few other commercially-available reagents have been used to make a…

Selecting less hazardous chemicals is a core tenet of green chemistry but is difficult to teach in practice. The upper-year undergraduate or graduate level exercise described here empowers students to make such decisions themselves. Students are tasked with finding the greenest chemical for a specific purpose described in a hypothetical scenario,…

A simple molecular dynamics experiment is described to demonstrate transport properties for the undergraduate physical chemistry laboratory. The AMBER package is used to monitor self-diffusion in "n"-hexane. Scripts (available in the Supporting Information) make the process considerably easier for students, allowing them to focus on the…

Laboratories studying the anisotropic rotational diffusion of bromobenzene using nuclear spin relaxation and molecular dynamics simulations are described. For many undergraduates, visualizing molecular motion is challenging. Undergraduates rarely encounter laboratories that directly assess molecular motion, and so the concept remains an…

This article describes the implementation and application of a metal deposition and surface diffusion Monte Carlo simulation in a physical chemistry lab course. Here the self-diffusion of Ag atoms on a Ag(111) surface is modeled and compared to published experimental results. Both the thin-film homoepitaxial growth during adatom deposition onto a…

The coupling of a student experiment involving the preparation and use of a catalyst for the asymmetric epoxidation of an alkene with computational simulations of various properties of the resulting epoxide is set out in the form of a software toolbox from which students select appropriate components. At the core of these are the computational…

An upper-division undergraduate chemistry experiment is described which utilizes DigiSim software to simulate cyclic voltammetry (CV). Four mechanisms were studied: a reversible electron transfer with no subsequent or proceeding chemical reactions, a reversible electron transfer followed by a reversible chemical reaction, a reversible chemical…

This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

In this project, we explore the use of threshold concept theory as a design basis for development of Interactive Virtual Laboratories in thermodynamics. Thermodynamics is a difficult subject for chemical and biological engineering students to master. One reason for the difficulty is the diverse and challenging set of threshold concepts that they…