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Modelling of Phase Transforming Cellular Material (PXCM)
28 Aug 2017 | Online Presentations | Contributor(s): Chidubem Nuela Enebechi, Yunlan Zhang, David Restrepo Arango, Pablo Daniel Zavattieri
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...
Electronic and Thermoelectric Characterization of Materials from Ab Initio Calculations
15 Aug 2017 | Online Presentations | 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...
RadCool: a Web-enabled Simulation Tool for Radiative Cooling
14 Aug 2017 | Presentation Materials | Contributor(s): Yu-wen (Wendy) Lin, Peter Bermel, Evan L Schlenker, Zhou Zhiguang
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...
Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?
14 Aug 2017 | Presentation Materials | 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...
Analytical Solution of Microbes Interacting with Surfaces
14 Aug 2017 | Presentation Materials | 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....
Parallel Computation using MEMS Oscillator-based Computing System
14 Aug 2017 | Presentation Materials | 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...
PUMP: A tool of global meteorological data for optimizing
07 Aug 2017 | Presentation Materials | Contributor(s): Binglin Zhao, Muhammad A. Alam, Xingshu Sun
We have build a PUMP can facilitate the development and optimization of solar farms globally by providing quick access to various meteorological...
Spectral Phonon Relaxation Time Calculation Tool Based on Molecular Dynamics
07 Aug 2017 | Presentation Materials | 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...
Dynamic Failure of Polymer-Bonded Explosives under Periodic Excitation
07 Aug 2017 | Presentation Materials | 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....
Development of a NanoHUB Tool: Mechanical Features of Crystalline Nano Cellulose
07 Aug 2017 | Presentation Materials | 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...
Modeling High-Efficiency Rear Junction Photovoltaic Devices
07 Aug 2017 | Presentation Materials | Contributor(s): Valerie C Vidal, Peter Bermel, Allison Perna
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...
Predicting Locations of Pollution Sources using Convolutional Neural Networks
07 Aug 2017 | Presentation Materials | Contributor(s): Yiheng Chi, Guang Lin, Nickolas D Winovich
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...
Structure-Force Field Generator for Molecular Dynamics Simulations
07 Aug 2017 | Online Presentations | Contributor(s): Carlos Miguel Patiño, Lorena Alzate-Vargas, Alejandro Strachan
Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first...
Efficient Exploration of Quantified Uncertainty in Granular Crystals
16 Mar 2016 | Online Presentations | Contributor(s): Juan Camilo Lopez
This work presents a way of quantifying uncertainty in granular crystals in a computationally efficient way. To accomplish this, a low dimensional response surface is approximated through the...
Nanomechanics Simulation Tool: Dislocations Make or Break Materials
16 Mar 2016 | Online Presentations | Contributor(s): Michael N Sakano
The goal of computational material science is to improve existing materials and design new ones through mathematical calculations. In particular, molecular dynamic simulations can allow for...