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Adsorption Energy Calculator
23 Aug 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Calculate the total energy of adsorbates as they move around a metal organic framework
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Mixed Gas Diffusion Calculator
28 Jun 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates the diffusion of a gas mixture onto a metal organic framework
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Gas Adsorption Calculator
11 Jun 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates gas adsorption onto metal organic frameworks
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Gas Diffusion Coefficient in Metal Organic Frameworks
28 May 2019 | | Contributor(s):: Julian Chinonso Umeh, Thomas A Manz
Calculates gas self diffusion coefficient in metal organic frameworks
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3 min Research Talk: Analysis of Radiation Induced Segregation in Fe-Cr-Al Alloys
31 Jan 2019 | | Contributor(s):: Timothy Joe Pownell
This presentation gives an overview of the results and tool that were developed from data on Radiation Induced Segregation of the prospective cladding material Fe-Cr-Al.
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3 min Research Talk: AFM And EBSD Cross-Comparison Analysis Tool
31 Jan 2019 | | Contributor(s):: Andrew Martin Krawec
This talk describes an approach to analyzing the crystal structure using data collected from AFM and EBSD scans to build an accurate image of the crystal structure and orientation in the ceramic
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3 min Research Talk: Predicting and Optimizing Solar Cell Performance with Material/Surface Characteristics
31 Jan 2019 | | Contributor(s):: Yiheng Zhu
Photovoltaic simulation tools can be utilized to predict device performance before fabrication and experimentation, streamline research processes, and interpret experimental results. Therefore, we developed ContourPV, which simulates various combinations of values of different device...
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Ionization Potential of Small Molecules Using DFT
27 Aug 2018 | | Contributor(s):: Alejandro Strachan
Use DFT simulations to explore the ionization potential (energy required to remove an electron) in atoms and small molecules. Disclaimer: While very powerful, DFT makes well known approximations and the results obtained in this module are approximate.
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Scaffolding Simulations in a Rate Processes of Materials Course
16 Aug 2018 | | Contributor(s):: Susan P Gentry
This learning resource describes a set of programming assignments that are used in a Rate Processes of Materials course. The assignments are designed around the pedagogical principle of scaffolding, in which students are given initial support structures that are gradually removed. The...
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AIDA: A tool for exhaustive enumeration of solutions to the quantized Frank-Bilby equation
08 Jan 2018 | | Contributor(s):: Ali Sangghaleh, Michael J. Demkowicz
We present a tool called Arrangement of Interface Dislocation Arrays (AIDA) for enumerating all dislocation networks that satisfy the quantized Frank-Bilby equation for any interface between cubic crystals with a single-atom basis, i.e. FCC/FCC, BCC/BCC, and FCC/BCC interfaces. The set of...
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Phase Transforming Cellular Materials Simulator
07 Jun 2017 | | Contributor(s):: Yunlan Zhang, Chidubem Nuela Enebechi, Kristiaan William Hector, Gavin Carter, ASHLEY MIN, Valeria Grillo, David Restrepo, Nilesh Mankame, Pablo Daniel Zavattieri
The tool will predict mechanical behavior of PXCMs given the the response of the unit cell
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High Throughput DFT Calculation Resources
16 Jun 2017 | | Contributor(s):: Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan
Python functions / libraries / other resources useful for running High Throughput (query-based) DFT calculations on nanoHUB
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Spin Transport Modeling Tool
21 Aug 2017 | | Contributor(s):: Onur Dincer, Azad Naeemi
Calculates spin transport parameters in nanoscale metallic interconnects.
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Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
22 Aug 2017 | | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure. By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found. Users are...
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Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
22 Aug 2017 | | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors. Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure. This activity is adapted from an...
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Comparing the Operation of p-i-n vs. p-n Junction Diodes Using PN Junction Lab in ABACUS
22 Aug 2017 | | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
In this activity, students use the PN Junction Lab simulation tool in ABACUS on nanoHUB to simulate different p-i-n or p-n diode structures. Plots of hole concentration and electric field as a function of position, along with the gand structure with and without applied bias, will be...
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Computer Modeling Module: Chemical Reaction Simulation using SIESTA
22 Aug 2017 | | Contributor(s):: Lan Li
This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included. Learning outcomes: Get familiar with SIESTA tool and activation...
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ZENO
16 Nov 2016 | | Contributor(s):: Derek Juba, Debra Audus, Michael Mascagni, Jack Douglas, Walid Keyrouz
Calculation of hydrodynamic, electrical, and shape properties of polymer and particle suspensions
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Introduction to Molecular Dynamics Showcase
10 Feb 2017 | | Contributor(s):: Chen-Yu Li, Karl Steven Decker (editor), Aleksei Aksimentiev
In this tutorial, we will demonstrate how to use the MD showcase builder tool to create a showcase. We will start from the simplest example – creating a showcase from a PDB file – and move on to more complicated examples. We will also cover how to add a description, change...
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DFT
13 Jan 2017 |