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Computational Catalysis with Density Functional Theory
08 Aug 2018 | Contributor(s):: Kevin Greenman, Peilin Liao
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...
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Grain Boundary Motion Analysis
08 Aug 2018 | Contributor(s):: Jeremy Seiji Marquardt, Xiaorong Cai, Marisol Koslowski
Grain growth is a mechanism to relax residual stresses in thin films. These grains grow out of the thin film surface and are known as whiskers. These whiskers can cause short circuits, so developing scalable and cost effective solutions would increase the reliability and...
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GUI for the Surface Evolver - Polycrystalline Grain Growth
08 Aug 2018 | Contributor(s):: Kevin K Ngo, Lucas Darby Robinson
This poster summarizes how the the online simulation tool, GUI for the Surface Evolver, was created as well as how it will impact research in polycrystalline grain growth. Polycrystalline grains have surface energies and tensions associated with them that cause grain boundaries to move...
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Débora Jimena Mendoza Silva
Chemistry Undergradute Student
https://nanohub.org/members/201649
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Understanding Powder Compaction Using Single Particle Measurement
23 Oct 2017 | Contributor(s):: Wentao Chen, Ankit Agarwal, Marcial Gonzalez
Powder compaction is the process of transforming granular media into a solid body with a high relative density (low porosity) and a unique anisotropic microstructure. It is critical to understand the physical mechanisms of the compaction process in order to identify powder properties and optimal...
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Quantum Dot Lab - A Novel Visualization Tool using Jupyter
Presentation Materials | 09 Oct 2017 | Contributor(s):: Khaled Aboumerhi
As semiconductor devices scale down into the nano regime, deep understanding of quantum mechanical properties of nano-structures become increasingly essential. Quantum dots are famous examples of such nano-structures. Quantum dots have attracted a lot of attention over the last two decades due to...
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Modelling of Phase Transforming Cellular Material (PXCM)
Online Presentations | 28 Aug 2017 | Contributor(s):: Chidubem Nuela Enebechi, Yunlan Zhang, David Restrepo Arango, Pablo Daniel Zavattieri, Nilesh Mankame
Phase transforming cellular materials (PXCMs) are a new class of materials that can go through large deformation and return to their original configuration. Currently, there are reliable cellular materials that can resist large deformation, for example, honey comb; however, when these materials...
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Electronic and Thermoelectric Characterization of Materials from Ab Initio Calculations
Online Presentations | 15 Aug 2017 | Contributor(s):: Gustavo Javier, David M Guzman, Austin Jacob Zadoks, Alejandro Strachan
We present the Optimized Workflow for Electronic and Thermoelectric Properties (OWETP) python notebook, which uses Density Functional Theory (DFT) as implemented in the Quantum Espresso code for electronic properties of materials. The OWETP python notebook also enables connecting to the Materials...
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Analytical Solution of Microbes Interacting with Surfaces
Presentation Materials | 14 Aug 2017 | Contributor(s):: Junyuan Li, Vaseem Shaik, Arezoo Ardekani
The biological or medical related problems are among the most heated topics in scientific field. There is a rising interest in studying the behavior of microbes and their interactions with flow. In order to explore the velocity fields, pressures and forces around the microbes, the solution of...
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Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?
Presentation Materials | 14 Aug 2017 | Contributor(s):: Hanjing Xu, Pradeep Kumar Gurunathan
Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions...
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Parallel Computation using MEMS Oscillator-based Computing System
Presentation Materials | 14 Aug 2017 | Contributor(s):: Xinrui Wang
In recent years, parallel computing systems such as artificial neural networks (ANNs) have been of great interest. In these systems which emulate the behavior of human brains, the processing is carried out simultaneously. However, it is still a challenging engineering problem to design highly...
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RadCool: a Web-enabled Simulation Tool for Radiative Cooling
Presentation Materials | 14 Aug 2017 | Contributor(s):: Yu-wen (Wendy) Lin, Evan L Schlenker, Zhou Zhiguang, Peter Bermel
Thermophotovoltaic (TPV) systems can generate electricity from high-temperature heat sources via thermal radiation. However, the intense heating of a photovoltaic (PV) cell can greatly reduce the overall efficiency of the system. Therefore, it is critical to develop techniques to keep the PV...
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Characterization of Avicel and Acetaminophen Powder Mixtures
Presentation Materials | 07 Aug 2017 | Contributor(s):: Danyal Cave, Yasasvi Raghavendra Bommireddy, Marcial Gonzalez
This research addresses a way to try and bring pharmaceutical prices down, improve development by only creating a few tablets to study, which in return saves money and create better quality tablets.
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Development of a NanoHUB Tool: Mechanical Features of Crystalline Nano Cellulose
Presentation Materials | 07 Aug 2017 | Contributor(s):: Joshua Leonardo, Mehdi Shishehbor, Pablo Daniel Zavattieri
In the past decade, many researchers have studied mechanical properties of polymer reinforced nanocomposites to understand and improve the performance of materials. In this research, we would develop a tool that would conduct a mechanical test on structures of a nanocomposite called Crystalline...
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Dynamic Failure of Polymer-Bonded Explosives under Periodic Excitation
Presentation Materials | 07 Aug 2017 | Contributor(s):: Rachel Katherine Kohler, Camilo Alberto Duarte, Marisol Koslowski
Accidental mishandling of explosive materials leads to thousands of injuries in the US every year. Understanding the mechanisms behind the detonation process is crucial to prevent such accidents. In polymer-bonded explosives (PBX), high-frequency mechanical excitation generates thermal energy and...
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Microstructure Evolution During Compaction of Powder Blends
Online Presentations | 07 Aug 2017 | Contributor(s):: Ayush Giri
Powder Compaction is a manufacturing technology which is used to mold granular particles to solid materials. Powder compaction is widely used by pharmaceutical companies to manufacture tablets with desired properties. It is imperative to understand the mechanics underneath the constituent...
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Modeling High-Efficiency Rear Junction Photovoltaic Devices
Presentation Materials | 07 Aug 2017 | Contributor(s):: Valerie C Vidal, Allison Perna, Peter Bermel
Solar cells are a renewable energy technology that has begun to supply energy in many regions of the world at a utility scale. Nonetheless, further improvements in solar technology are still needed to help reduce costs and increase adoption. Many researchers have been particularly interested in...
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Predicting Locations of Pollution Sources using Convolutional Neural Networks
Presentation Materials | 07 Aug 2017 | Contributor(s):: Yiheng Chi, Nickolas D Winovich, Guang Lin
Pollution is a severe problem today, and the main challenge in water pollution controls and eliminations is detecting and locating pollution sources. This research project aims to predict the locations of pollution sources given diffusion information of pollution in the form of array or...
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PUMP: A tool of global meteorological data for optimizing
Presentation Materials | 07 Aug 2017 | Contributor(s):: Binglin Zhao, Xingshu Sun, Muhammad A. Alam
We have build a PUMP can facilitate the development and optimization of solar farms globally by providing quick access to various meteorological database. Solar energy is one of the top runners among the renewable energy. The design and...
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Spectral Phonon Relaxation Time Calculation Tool Based on Molecular Dynamics
Presentation Materials | 07 Aug 2017 | Contributor(s):: Divya Chalise, Tianli Feng, Xiulin Ruan
Thermal conductivity is an important material property which affects the performance of a wide range of devices from thermoelectrics to nanoelectronics. Information about phonon vibration modes and phonon relaxation time gives significant insight into understanding and engineering...