Chemistry
Chemistry Labs and Activities
Chemistry Labs and Activities
Chemistry and Nanotechnology Labs
Chemistry Labs that incorporate Jupyter Notebooks
Professor Reppert will be holding an online discussion on teaching chemistry with Jupyter notebooks in nanoHUB. See the Live Chemistry Webinars.
Computational Chemistry Labs and Activities
Synthesis and Analysis of Silver/Gold Nanoparticles
This lab provides instructions for the synthesis of nanoscale silver colloidal particles along with questions to guide student thinking regarding the molecular-scale interactions between acids, bases, salts and sugar with the silver particles.
The Nanosphere Optics Lab simulation tool is then used to calculate the scattering expected from specific nanosized silver particles according to Mie theory, using computational electrodynamics calculations. Discussion questions lead students to trends between the extinction maximum, the particle size and the refractive index of the solution, and towards matching simulation results with their experimentally obtained spectra.
Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization
This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with molecules such as pyridine. The reactivity of the metallic systems will be rationalized in terms of the electron populations in the cluster. Optical properties and the metal-ligand affinity will be quantitatively estimated.
Cadmium Selenide Synthesis, Characterization and Modeling
This is a combined experiment/computational lab in which cadmium selenide quantum dot nanoparticles are synthesized, their spectra are studied, and the results are modeling using the CNDO/INDO semiempirical electronic structure code. Synthesis and Size Dependent Properties of CdSe Quantum Dots.
Molecular Modeling and Electronic Structure Calculations
This is a purely computational project that uses QC-Lab to create and optimize molecules and study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool can be used for applications in nanoscience, and there are followup projects (not appropriate for freshman) that study the properties of carbon nanotubes and molecules important in vision.
Computational Chemistry Projects using NUITNS
Professor Tomekia Simeon will be holding an online demonstration and discussion on teaching with the NUITNS simulation tools in nanoHUB. See the Live Chemistry Webinars.
Northwestern University developed five computational chemistry projects that use NUITNS in applications that show the capabilities, and occasionally failures, of quantum mechanics to describe real-world problems. In these projects, students build molecules, test different electronic structure models and basis sets, calculate thermodynamic, mechanical and spectroscopic properties, make comparisons between theory and experiment, and ultimately assess the quality of the results.
Two of these projects are described in a paper by T. Simeon, C. Aikens, B. Tejerina and G. C. Schatz, "Northwestern University Initiative for Teaching NanoSciences (NUITNS): An Approach for Teaching Computational Chemistry to Engineering Undergraduate Students" (dx.doi.org/10.1021/ed101015a | J. Chem. Educ. 2011, 88, 1079–1084rsquo;).
The thermodynamics and thermochemistry associated with methanol, including studies of solvation effects and combustion modeling [described in the paper]
The optical and chemical properties of doped nanodiamonds (substitutional and endohedral doping effects for nanodiamond structures) [described in the paper]
Retinal isomerization
This project uses QC-Lab to examine the isomerization thermodynamics for a number of electronic structure methods and basis sets to calculate isomerization energies for chomophores involved in vision.
The structures and optical properties of gold nanoparticles
This project applies semiempirical electronic structure methods to the study of metallic clusters and the interaction of the clusters with discrete molecular systems such as pyridine. The reactivity of the metallic systems is rationalized in terms the electron population of the atoms in the cluster and the metal-ligand affinity is quantitatively estimated.
Carbon nanotube mechanical properties
This project calculates the stress-strain behavior of a pristine carbon nanotube.