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Articles 1 - 17 of 17
Full-Text Articles in Physical Sciences and Mathematics
Thienoisatin Oligomers As N-Type Molecular Semiconductors, Natalie M. Kadlubowski, Xuyi Luo, Jianguo Mei
Thienoisatin Oligomers As N-Type Molecular Semiconductors, Natalie M. Kadlubowski, Xuyi Luo, Jianguo Mei
The Summer Undergraduate Research Fellowship (SURF) Symposium
Organic field effect transistors (OFETs) offer many advantages compared to traditional inorganic transistors, such as flexibility and solution processability. In this study we design and synthesize two thienoisatin-based organic semiconducting small molecules, then investigate their electronic properties in n-type OFETs. To introduce n-type charge transport, electron-withdrawing dicarbonitrile moieties were installed on thienoisoindigo and bis-thienoisatin molecules, which led to a quinoidal conjugation on thienoisoindigo, while maintaining an aromatic conjugation on the bis-thienoisatin. Following the syntheses, the molecules were characterized to determine highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels via cyclic voltammetry, as well as any potential …
Tool For Correlating Ebsd And Afm Data Arrays, Andrew Krawec, Matthew Michie, John Blendell
Tool For Correlating Ebsd And Afm Data Arrays, Andrew Krawec, Matthew Michie, John Blendell
The Summer Undergraduate Research Fellowship (SURF) Symposium
Ceramic and semiconductor research is limited in its ability to create holistic representations of data in concise, easily-accessible file formats or visual data representations. These materials are used in everyday electronics, and optimizing their electrical and physical properties is important for developing more advanced computational technologies. There is a desire to understand how changing the composition of the ceramic alters the shape and structure of the grown crystals. However, few accessible tools exist to generate a dataset with the proper organization to understand correlations between grain orientation and crystallographic orientation. This paper outlines an approach to analyzing the crystal structure …
Structure-Force Field Generator For Molecular Dynamics Simulations, Carlos M. Patiño, Lorena Alzate, Alejandro Strachan
Structure-Force Field Generator For Molecular Dynamics Simulations, Carlos M. Patiño, Lorena Alzate, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
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 principle simulations of large molecules are still not possible because the high computational time and resources required. Other methods, such as molecular dynamics, allow the simplification of calculations by defining energy terms to describe multiple atom interactions without compromising accuracy significantly. A group of these energy terms is called a force field, and each force field has its own descriptions and parameters. The objective of this project was to develop a …
Thermodynamic Calculation Of The Liquidus Surface Projection Of Multi-Component Aluminum Alloys, Jingrui Zhao, Yong Du, Lijun Zhang, Jixue Zhou, Yuansheng Yang
Thermodynamic Calculation Of The Liquidus Surface Projection Of Multi-Component Aluminum Alloys, Jingrui Zhao, Yong Du, Lijun Zhang, Jixue Zhou, Yuansheng Yang
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.
An Antireflective Tco Film For Czts Solar Cells, Feng Zhan
An Antireflective Tco Film For Czts Solar Cells, Feng Zhan
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.
A Parallel 3d Phase-Field Simulation Of Multi-Grain Growth Based On The Full Thread Tree, Ya-Jun Yin, Min Wang, Jian-Xin Zhou, Dun-Ming Liao, Xu Shen, Tao Chen
A Parallel 3d Phase-Field Simulation Of Multi-Grain Growth Based On The Full Thread Tree, Ya-Jun Yin, Min Wang, Jian-Xin Zhou, Dun-Ming Liao, Xu Shen, Tao Chen
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.
Thermoelectric Magnetohydrodynamic Effects In Solidification Processes, Andrew Kao, Koulis Pericleous, Peter Lee, Biao Cai, Jianrong Gao
Thermoelectric Magnetohydrodynamic Effects In Solidification Processes, Andrew Kao, Koulis Pericleous, Peter Lee, Biao Cai, Jianrong Gao
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.
Numerical Simulation Of The Through Process Of Aerospace Titanium Alloy Casting Filling, Solidification, And Hot Isostatic Pressing, Jian-Xin Zhou, Zhao Guo, Ya-Jun Yin, Chang-Chang Liu
Numerical Simulation Of The Through Process Of Aerospace Titanium Alloy Casting Filling, Solidification, And Hot Isostatic Pressing, Jian-Xin Zhou, Zhao Guo, Ya-Jun Yin, Chang-Chang Liu
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.
Development And Computer Simulation Of A New Combined Energy-Saving Technological Process Of Production Of High-Quality Wire With Sub-Ultrafine-Grained Structure, Abdrakhman Naizabekov, Sergey Lezhnev, Evgeniy Panin, Igor Mazur
Development And Computer Simulation Of A New Combined Energy-Saving Technological Process Of Production Of High-Quality Wire With Sub-Ultrafine-Grained Structure, Abdrakhman Naizabekov, Sergey Lezhnev, Evgeniy Panin, Igor Mazur
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.
Study On Growth Model Of Cellular Automata Method In Solidification Simulation, Zhao Guo, Jian-Xin Zhou, Ya-Jun Yin, Chang-Chang Liu
Study On Growth Model Of Cellular Automata Method In Solidification Simulation, Zhao Guo, Jian-Xin Zhou, Ya-Jun Yin, Chang-Chang Liu
The 8th International Conference on Physical and Numerical Simulation of Materials Processing
No abstract provided.
Photonicstd-2d: Modeling Light Scattering In Periodic Multilayer Photonic Structures, Alexey Bondarev, Shaimaa Azzam, Zhaxylyk Kudyshev, Alexander V. Kildishev
Photonicstd-2d: Modeling Light Scattering In Periodic Multilayer Photonic Structures, Alexey Bondarev, Shaimaa Azzam, Zhaxylyk Kudyshev, Alexander V. Kildishev
The Summer Undergraduate Research Fellowship (SURF) Symposium
Efficient modeling of electromagnetic processes in optical and plasmonic metamaterials is important for enabling new and exciting ways to manipulate light for advanced applications. In this work, we put together a tool for numerical simulation of propagation of normally incident light through a nanostructured multilayer composite material. The user builds a unit cell of a given material layer-by-layer starting from a substrate up to a superstrate, splitting each layer further into segments. The segments are defined by width and material -- dielectric, metal or active medium. Simulations are performed with the finite difference time domain (FDTD) method. A database of …
Effect Of Helium Ions Energy On Molybdenum Surfaces Under Extreme Conditions, Joseph Fiala, Jitendra K. Tripathi, Sean Gonderman, Ahmed Hassanein
Effect Of Helium Ions Energy On Molybdenum Surfaces Under Extreme Conditions, Joseph Fiala, Jitendra K. Tripathi, Sean Gonderman, Ahmed Hassanein
The Summer Undergraduate Research Fellowship (SURF) Symposium
Plasma facing components (PFCs) in fusion devices must be able to withstand high temperatures and erosion due to incident energetic ion radiations. Tungsten has become the material of choice for PFCs due to its high strength, thermal conductivity, and low erosion rate. However, its surface deteriorates significantly under helium ion irradiation in fusion-like conditions and forms nanoscopic fiber-like structures, or fuzz. Fuzz is brittle in nature and has relatively lower thermal conductivity than that of the bulk material. Small amounts of fuzz may lead to excessive contamination of the plasma, preventing the fusion reaction from taking place. Despite recent efforts, …
Synthesis, Characterization, And Thermoelectric Properties Of Radical Siloxanes, Arnold J. Eng, Bryan Boudouris, Edward P. Tomlinson, Martha Emily Hay
Synthesis, Characterization, And Thermoelectric Properties Of Radical Siloxanes, Arnold J. Eng, Bryan Boudouris, Edward P. Tomlinson, Martha Emily Hay
The Summer Undergraduate Research Fellowship (SURF) Symposium
More than half of the annual energy consumption in the United States is lost as waste heat. Polymer-based thermoelectric devices have the potential to utilize this waste heat both sustainably and cost-effectively. Although conjugated polymers currently dominate research in organic thermoelectrics, the potential of using polymers with radical pendant groups have yet to be realized. These polymers have been found to be as conductive as pristine (i.e., not doped) poly(3-hexylthiophene) (P3HT), a commonly-used charge-transporting conjugated polymer. This could yield promising avenues for thermoelectric material design as radical polymers are more synthetically tunable and are hypothesized to have a high Seebeck …
Surgical Adhesive From Mussel Mimetic Polymer, Jenna Desousa, Cori Jenkins, Jonathan Wilker
Surgical Adhesive From Mussel Mimetic Polymer, Jenna Desousa, Cori Jenkins, Jonathan Wilker
The Summer Undergraduate Research Fellowship (SURF) Symposium
Injuries involving damaged tissues are currently repaired through an invasive technique involving the use of screws, plates and sutures as support, which can damage these tissues. The biomedical field currently lacks an adhesive that can replace harmful implants. A surgical adhesive can provide a quick and easy alternative, which will minimize the risk of damaging healthy tissue in surgery. Inspiration for such materials can be found by looking at marine mussels as they are able to stick to nearly any surface, even in wet environments. Marine mussels affix themselves to different surfaces using adhesive plaques consisting of various proteins. Polymer …
Building Predictive Chemistry Models, Christopher Browne, Nicolas Onofrio, Alejandro Strachan
Building Predictive Chemistry Models, Christopher Browne, Nicolas Onofrio, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Density Functional Theory (DFT) simulations allow for sophisticated modeling of chemical interactions, but the extreme computational cost makes it inviable for large scale applications. Molecular dynamics models, specifically ReaxFF, can model much larger simulations with greater speed, but with lesser accuracy. The accuracy of ReaxFF can be improved by comparing predictions of both methods and tuning ReaxFF’s parameters. Molecular capabilities of ReaxFF were gauged by simulating copper complexes in water over a 200 ps range, and comparing energy predictions against ReaxFF. To gauge solid state capabilities, volumetric strain was applied to simulated copper bulk and the strain response functions used …
Next Generation Crystal Viewing Tool, Zach Schaffter, Gerhard Klimeck
Next Generation Crystal Viewing Tool, Zach Schaffter, Gerhard Klimeck
The Summer Undergraduate Research Fellowship (SURF) Symposium
The science and engineering community is limited when it comes to crystal viewing software tools. Each tool lacks in a different area such as customization of structures or visual output. Crystal Viewer 2.0 was created to have all of these features in one program. This one tool simulates virtually any crystal structure with any possible material. The vtkvis widget offers users advanced visual options not seen in any other crystal viewing software. In addition, the powerful engine behind Crystal Viewer 2.0, nanoelectronic modeling 5 or (NEMO5), performs intensive atomic calculations depending on user input. A graphical user interface, or GUI, …
Nanohub - Crystal Viewer 2.0, Kevin Margatan, Gerhard Klimeck
Nanohub - Crystal Viewer 2.0, Kevin Margatan, Gerhard Klimeck
The Summer Undergraduate Research Fellowship (SURF) Symposium
nanoHUB is an online compilation of tools for simulations. Equipped with 3-D simulations and a capability to solve very complex calculations, nanoHUB provides its users worldwide with various tools to help them finish their assignments. One of the tools available is called a Crystal Viewer Tool, an advanced crystal visualization tool. This tool allows users to generate various crystal types including their every single detail. Currently, a newer version, called Crystal Viewer 2.0, is being tested prior to its release. However, this tool is lacking some important features and a GUI that is not as user friendly as expected. The …