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A Guide to the MIT Atomic Scale Modeling Toolkit for nanoHUB.org
22 Nov 2022 | | Contributor(s):: Enrique Guerrero
This document is a guide to the Quantum ESPRESSO application within the >MIT Atomic Scale Modeling Toolkit The guide was designed to be presented as part II of the nanoHUB seminar “A condensed matter physics class and a Course-based Undergraduate Research Experience (CURE) with the MIT...
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Chemical and Physical Properties of Endohedrally Doped Nanodiamonds
09 Nov 2022 | | Contributor(s):: Tomekia Simeon
The semiempirical electronic structure Parametric Method 3 (PM3) at the nanoHUB.org website is introduced to the student in this assignment. In particular, this semiempirical method is applied to study dopant semiconductor materials intercalated in two types of nanodiamond (ND) complexes:...
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Mineral Mayhem: An EngrTEAMS Curricular Unit
21 Jun 2022 | | Contributor(s):: William Haight, Jeffrey Kohoutek, Cari Kremmin, Jeanna Wieselmann, Rebecca Konz, Aran Glancy, Molly Leifeld, Forster Ntow, Marc Schulte, Kerrie Douglas, Tamara J. Moore
Mineral Mayhem is an engineering design-based STEM curricular unit. The unit aims to facilitate the learning of major science and mathematical concepts and skills within the Next Generation Science Standards (NGSS) and Common Core State Standards (CCSS) respectively. The unit includes teacher...
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Got GMOs?: An EngrTEAMS Curricular Unit
20 Jun 2022 | | Contributor(s):: Jolene Chrzaszcz, Brian Eberhardt, Rob Johnson, Maurina Aranda, Selcen Guzey, Beth Ring, Kerrie Douglas, Tamara J. Moore
Got GMOs? is an engineering design-based STEM curricular unit. The unit aims to facilitate the learning of major science and mathematical concepts and skills within the Next Generation Science Standards (NGSS) and Common Core State Standards (CCSS) respectively. The unit includes teacher guides,...
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CHEM 870 Tutorial 4: Basis Sets, Geometry Optimization, and Configuration Interaction
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to see the effect of the choice of basis set has on molecular geometry and bond strength (the dissociation energy). Including configuration interaction (or coupled-clusters) also improves a basis set, so is also explored in these activities.
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CHEM 870 Tutorial 5: Normal Modes and IR Spectroscopy
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to calculate the infrared absorbance spectra of N2, O2, and CO2. CO2 is a green house gas, while the diatomics make up the majority of gases in our atmosphere. Much of this tutorial is taken from material and spectra (“Figure 2”) by Tom Shattuck at...
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CHEM 870 Tutorials 1-5: Solution Sets
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
These solution sets for the tutorials are available to qualified instructors/educators, please join the group Chemistry Instructors for access.
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Cadmium Selenide Synthesis, Characterization and Modeling
22 Oct 2021 | | Contributor(s):: Shelby Hatch, Evan R. Trivedi, Baudilio Tejerina, George C. Schatz
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...
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Particle Size and Spectral Analysis of AgNO3 and Cu: Design Challenge Activity
17 Jun 2021 | | Contributor(s):: John H. Hitchcock, NNCI Nano
When the traditional silver nitrate reduction by copper is performed, students are often puzzled by the black appearance of the silver when it first is observed. In this activity, students will research two questions about the reaction, develop a viable system of gathering data, and investigate...
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Retinal Isomerization
28 May 2021 | | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano
In this project you will use QC-Lab to examine the isomerization thermodynamics for a number of electronic structure methods and basis sets.
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Optical and Thermodynamic Properties of Gold Metal Nanoparticles - Effect of Chemical Functionalization
27 May 2021 | | Contributor(s):: Baudilio Tejerina, George C. Schatz, Marcelo Carignano
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 discrete molecular systems such as pyridine.
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Carbon Nanotube Fracture
27 May 2021 | | Contributor(s):: Christine M Aikens, George C. Schatz, Marcelo Carignano
Due to their mechanical properties, carbon nanotubes (CNTs) hold promise as nanoreinforcements in a variety of composites. As a result, numerous theoretical and experimental studies have been performed in order to understand the behavior of CNTs under axial tension. Whereas quantum mechanical...
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Exploring Surface Energy of Polymers by Contact Angle Estimation
03 Dec 2020 | | Contributor(s):: Fred Okoh, NNCI Nano
Students will qualitatively and quantitatively estimate contact angles of polymers and compare their surface energy. They will use a variety of polymer sheets onto which they will place drops of water. After observing the shape of the drop, they will take digital photographs of the drop, print...
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Modeling Nanotechnology Project
03 Dec 2020 | | Contributor(s):: Ayesha Denny, NNCI Nano
Students will explore products that have been developed or enhanced by incorporation of nanotechnology. They will choose a product to investigate and then determine how this nano-product works, e.g. the science and engineering of the product. Their final part of the project will be to...
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To See or Not to See? Hydrophobic and Hydrophilic Surfaces
03 Dec 2020 | | Contributor(s):: Jenny Willis, NNCI Nano
This activity can be completed as a separate one or in conjunction with the lesson Superhydrophobicexpialidocious: Learning about hydrophobic surfaces found at: https://www.nnci.net/node/5895. The activity is a visual demonstration of the difference between hydrophobic and hydrophilic...
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MODULE 3 - Structures: "Turning Fruit Juice into Graphene Quantum Dots" Supplementary Lesson Plans: Going Atomic
15 Nov 2020 | | Contributor(s):: Rachel Altovar, Susan P Gentry
In MODULE 3- Structures in the "Turning Fruit Juice into Graphene Quantum Dots" Supplementary Lesson Plans, crystal structures and systems are investigated. This module relates back to graphene and how its structure relates back to its unique properties in comparison to other forms of...
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MODULE 4 - Quantum Mechanics: "Turning Fruit Juice into Graphene Quantum Dots" Supplementary Lesson Plans: Going Atomic
15 Nov 2020 | | Contributor(s):: Rachel Altovar, Susan P Gentry
The last and final module in the "Turning Fruit Juice into Graphene Quantum Dots" Supplementary Lesson Plans, studies basic concepts in quantum mechanics such as quantum dots, band gap theory of solids, waves vs. particles, and the photoelectric effect. The activity for this module...
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MODULE 1 - Graphene: "Turning Fruit Juice into Graphene Quantum Dots" Supplementary Lesson Plans: Going Atomic
13 Nov 2020 | | Contributor(s):: Rachel Altovar, Susan P Gentry
The first module in "Turning Fruit Juice into Graphene Quantum Dots" Supplementary Lesson Plans, explores the material, graphene, how it was discovered, and the unique properties that it has. The activity paired with this lesson plan re-creates the famous "sticky-tape"...
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MODULE 2 - Sizes: "Turning Fruit Juice into Graphene Quantum Dots" Supplementary Lesson Plans: Going Atomic
13 Nov 2020 | | Contributor(s):: Rachel Altovar, Susan P Gentry
The next installment of Turning Fruit Juice into Graphene Quantum Dots" Supplementary Lesson Plans delves into the concept of size and how materials and their properties may change at the macro-, micro-, and nanoscale. Activities include viewing images from a microscope to determine...
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Spectrophotometry of Metal Nanoparticles
16 Jun 2020 | | Contributor(s):: Chris Kaus, James J Marti, NNCI Nano
This activity has students chemically synthesize gold and silver nanoparticles, measure the spectra of light absorption and transmission by these particles, compare these spectra to those of known-sized particles, and then estimate the size distribution of the particles they have made. By using...