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Full-Text Articles in Materials Science and 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 …
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 …
Molecular Dynamics Studies Of The Adsorption Behavior Of Methyl 3-((2-Mercaptophenyl)Imino)Butanoate As Corrosion Inhibitors On Copper Surface, Jianlin Sun, Sang Xiong, Xudong Yan, Yang Xu
Molecular Dynamics Studies Of The Adsorption Behavior Of Methyl 3-((2-Mercaptophenyl)Imino)Butanoate As Corrosion Inhibitors On Copper Surface, Jianlin Sun, Sang Xiong, Xudong Yan, Yang Xu
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.
Molexpl: A Tool For Ab Initio Data Exploration And Visualization, Xueying Wang, Nicolas Onofrio, Alejandro Strachan
Molexpl: A Tool For Ab Initio Data Exploration And Visualization, Xueying Wang, Nicolas Onofrio, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Density functional theory (DFT) based on ab initio theory, is a powerful method to resolve the electronic structure of atoms, molecules and solids. However, in practical, DFT is limited to few hundreds of atoms. To overcome this limitation, researchers have developed empirical interatomic potentials implemented in molecular dynamics (MD) simulations. MD ignores the movements of electrons and describes bonding and non-bonding interaction as a function of the distance between atoms called force fields (FF) or interatomic potentials. These empirical potentials are optimized against large datasets of DFT calculations relevant to describe the interactions between the atoms included in the training …