Open Access. Powered by Scholars. Published by Universities.®
- Publication
- Publication Type
Articles 1 - 7 of 7
Full-Text Articles in Engineering
Computational Catalysis: Creating A User-Friendly Tool For Research And Education, Kevin P. Greenman, Peilin Liao
Computational Catalysis: Creating A User-Friendly Tool For Research And Education, Kevin P. Greenman, Peilin Liao
The Summer Undergraduate Research Fellowship (SURF) Symposium
Catalysis is used in a significant portion of production processes in the industrialized world, including most processing of chemicals and fuels. This 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 experiments. Density functional theory (DFT) has been widely and successfully used to calculate material properties relevant to catalysis and to screen promising candidates for experimental testing, but there currently exists no publicly- available, user-friendly tool for performing these DFT calculations. This work details the development of such a tool for nanoHUB.org …
Thermophotovoltaic Devices: Combustion Chamber Optimization And Modelling To Maximize Fuel Efficiency, Arnold Chris Toppo, Ernesto Marinero, Zhaxylyk Kudyshev
Thermophotovoltaic Devices: Combustion Chamber Optimization And Modelling To Maximize Fuel Efficiency, Arnold Chris Toppo, Ernesto Marinero, Zhaxylyk Kudyshev
The Summer Undergraduate Research Fellowship (SURF) Symposium
Currently, 110 billion cubic meters of natural gas (primarily methane), a potent greenhouse gas, are flared off for environmental and safety reasons. This process results in enough fuel to provide the combined natural gas consumption of Germany and France. The research team developed a thermophotovoltaic device to convert thermal energy to electricity at a high efficiency using proprietary emitters and combustion system. With the current focus being fuel efficiency and the combustion process, the assembly was simulated using ANSYS Fluent modelling software and the following parameters were optimized: air/fuel ratios, flow rates, and inlet sizes. Simultaneously the heat transfer across …
Modelling Catalytic Structures With Python And Ase, Tommie L. Day, Peilin Liao, Pilsun Yoo
Modelling Catalytic Structures With Python And Ase, Tommie L. Day, Peilin Liao, Pilsun Yoo
The Summer Undergraduate Research Fellowship (SURF) Symposium
Voltaic cells hold great potential as a source of clean electricity generation. These fuel sources are more efficient than combustion engines, and they do not produce environmentally harmful by-products. The electrochemical reaction which occurs within the cell is typically catalyzed by platinum, which increases the cost. The search for a better performing, less expensive catalyst is hindered by the lack of a complete, predictive theory of catalysis. Using Quantum Espresso and the Atomic Simulation Environment library for Python, we created a tool for nanoHUB.org which can visually and computationally model catalytic surfaces. This tool can simulate nanoparticles and metallic surfaces …
Simulating Dynamic Failure Of Polymer-Bonded Explosives Under Periodic Excitation, Rachel Kohler, Camilo Duarte Cordon, Marisol Koslowski
Simulating Dynamic Failure Of Polymer-Bonded Explosives Under Periodic Excitation, Rachel Kohler, Camilo Duarte Cordon, Marisol Koslowski
The Summer Undergraduate Research Fellowship (SURF) Symposium
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 can lead to an increase in temperature and vapor pressure, and potentially the initiation of the detonation process. However, the mechanisms behind this energy release, such as the effects of dynamic fracture and friction, are not well understood. Experimental data is difficult to collect due to the different time scales of reactions and vibrations, so research is aided by running simulations …
Nanohub.Org: A Gateway To Undergraduate Simulation-Based Research In Materials Science And Related Fields, Tanya A. Faltens, Peter A. Bermel, Amanda Buckles, K Anna Douglas, Alejandro H. Strachan, Lynn K. Zentner, Gerhard Klimeck
Nanohub.Org: A Gateway To Undergraduate Simulation-Based Research In Materials Science And Related Fields, Tanya A. Faltens, Peter A. Bermel, Amanda Buckles, K Anna Douglas, Alejandro H. Strachan, Lynn K. Zentner, Gerhard Klimeck
Birck and NCN Publications
Our future engineers and scientists will likely be required to use advanced simulations to solve many of tomorrow's challenges in nanotechnology. To prepare students to meet this need, the Network for Computational Nanotechnology (NCN) provides simulation-focused research experiences for undergraduates at an early point in their educational path, to increase the likelihood that they will ultimately complete a doctoral program. The NCN summer research program currently serves over 20 undergraduate students per year who are recruited nationwide, and selected by NCN and the faculty for aptitude in their chosen field within STEM, as well as complementary skills such as coding …
Simulation Of Bio-Inspired Porous Battery Electrodes, Raju Gupta, R. Edwin Garcia, Rui Tu
Simulation Of Bio-Inspired Porous Battery Electrodes, Raju Gupta, R. Edwin Garcia, Rui Tu
The Summer Undergraduate Research Fellowship (SURF) Symposium
Advancement of technology has led to the increase in use of electronic devices. However, longer life of the rechargeable battery used in electronic devices is one of the biggest issue and demand in the world of electronic devices at present. Battery's performance is affected by the orientation, arrangement, shape and size, and porosity of the materials out of which battery electrodes are made. The goal of this project is to develop a set of numerical libraries that allow developing material micro structures that will allow increasing the performance of rechargeable batteries. We focused on the development of an algorithm that …
Python-Based Simulation Tool For Kinetic Monte Carlo, Zaiwei Zhang, R. Edwin García
Python-Based Simulation Tool For Kinetic Monte Carlo, Zaiwei Zhang, R. Edwin García
The Summer Undergraduate Research Fellowship (SURF) Symposium
Simulation tools are highly needed for testing or designing nanotechnology in university research projects.The problem in the current simulation tool used in our research, which is conducted by Prof.Garcia in MSE department at Purdue, is that users cannot observe the changing numbers of diffusivities during Vacancy Diffusion simulations between different materials. Also, there is no Graphic User Interface for the simulation tools.To solve the problem, the Virtual Kinetics of Materials Laboratory program is used to create the Graphic User Interface. Also, GTK+ toolkit has been used to create a pop-up window displaying updated diffusivities during the simulation. For user purpose, …