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Articles 1 - 9 of 9
Full-Text Articles in Engineering
Building Modern Cloud Accessible Tools For Materials Simulations, Nicholas J. Finan, Saaketh Desai, Samuel Reeve, Alejandro Strachan
Building Modern Cloud Accessible Tools For Materials Simulations, Nicholas J. Finan, Saaketh Desai, Samuel Reeve, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
In recent years, commercial computer systems have grown more user friendly, allowing for new users to quickly and easily make contributions. Unfortunately, this trend is not as apparent in the field of computational materials simulations. The tools used by researchers in this field have remained just as esoteric as the systems of the past. While the methods used in materials simulations continue to grow in complexity and accuracy, the user experience has been neglected entirely. This project aims to eliminate the need for hours spent adjusting file formats and searching for preexisting code, and instead allow researchers to focus on …
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 …
Nanomechanics Simulation Toolkit - Dislocations Make Or Break Materials, Michael N. Sakano, Alejandro Strachan, David Johnson, Mitchell Wood
Nanomechanics Simulation Toolkit - Dislocations Make Or Break Materials, Michael N. Sakano, Alejandro Strachan, David Johnson, Mitchell Wood
The Summer Undergraduate Research Fellowship (SURF) Symposium
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 visualization of dislocations in a material, along with its resulting behavior when under stress. For example, plastic deformation and strain hardening result from the movement, multiplication and interaction of dislocations within the crystal structure. A simulation tool to study these phenomena was developed for the nanoHUB web resource as a part of the Network for Computational Nanotechnology at Purdue University and targets audiences ranging from undergraduate students to researchers. We created a user-friendly environment …
Simplified Generation Of The Input Models Of Object Oriented Micromagnetic Framework (Oommf), Jinyang Yu, Rafatul Faria, Supriyo Datta, Tanya A. Faltens
Simplified Generation Of The Input Models Of Object Oriented Micromagnetic Framework (Oommf), Jinyang Yu, Rafatul Faria, Supriyo Datta, Tanya A. Faltens
The Summer Undergraduate Research Fellowship (SURF) Symposium
Object Oriented MicroMagnetic Framework (OOMMF) is a micromagnetic simulation tool. It takes a memory initialization file (MIF) as the input and outputs various forms of data such as data table, graph and magnetic configuration plots. It is accurate and fast compared to other existing tools such as MATLAB. Few experimentalists used it in the past, however, due to two main reasons. First, OOMMF requires a specific version of programming environment on the local computer which is difficult to be installed. Second, MIF file is very complicated to code and it also requires users to read a lengthy guidelines. Our solution …
Bayesian Calibration Tool, Sveinn Palsson, Martin Hunt, Alejandro Strachan
Bayesian Calibration Tool, Sveinn Palsson, Martin Hunt, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Fitting a model to data is common practice in many fields of science. The models may contain unknown parameters and often, the goal is to obtain good estimates of them. A variety of methods have been developed for this purpose. They often differ in complexity, efficiency and accuracy and some may have very limited applications. Bayesian inference methods have recently become popular for the purpose of calibrating model's parameters. The way they treat unknown quantities is completely different from any classical methods. Even though the unknown quantity is a constant, it is treated as a random variable and the desired …
The Simulation Of Resonant Tunneling Diodes, Woodrow A. Gilbertson, Pengyu Long, Jim Fonseca, Gerhard Klimeck
The Simulation Of Resonant Tunneling Diodes, Woodrow A. Gilbertson, Pengyu Long, Jim Fonseca, Gerhard Klimeck
The Summer Undergraduate Research Fellowship (SURF) Symposium
The goal of this project is to improve the simulation of an electrical device known as a Resonant Tunneling Diode (RTD). Diodes are in most electronic devices today, but RTDs have 10 times greater switching speeds than regular diodes. This increase in efficiency would have impacts from supercomputers to the next big cell phone. The increased functionality of the simulation tool will come from implementing more recent mathematical solvers and modeling techniques. The simulation tool makes use of a variant of Non-Equilibrium Green Functions (NEGF) with an effective mass approximation. The two contacts are treated as equilibrium regions and the …
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 …
Stanford Stratified Structure Solver (S4) Simulation Tool, Chang Liu, Xufeng Wang, Peter Bermel
Stanford Stratified Structure Solver (S4) Simulation Tool, Chang Liu, Xufeng Wang, Peter Bermel
The Summer Undergraduate Research Fellowship (SURF) Symposium
The Stanford Stratified Structure Solver (S4) developed in 2012 allows for fast, accurate prediction of optical propagation through complex 3D structures. However, there have been two key challenges preventing wider use to date: the use of a specialized control language, and the difficulty of incorporating realistic materials parameters. In this project, both concerns have been addressed. We have constructed a graphical user interface as an alternative, using the open-source Rappture platform on nanoHUB. This has been combined with a comprehensive materials database known as PhotonicsDB, which incorporates materials optical data drawn from carefully vetted sources. An Octave script file was …
Kinetic Monte Carlo Simulations, Jingyuan Liang, R. Edwin García, Ding-Wen (Tony) Chung, David Ely
Kinetic Monte Carlo Simulations, Jingyuan Liang, R. Edwin García, Ding-Wen (Tony) Chung, David Ely
The Summer Undergraduate Research Fellowship (SURF) Symposium
Kinetic Monte Carlo (kMC) is a set of scientific libraries designed to deploy kMC simulations intended to simulate the time evolution of some processes occurring in nature. kMC is currently allows the user to intuitively generate single component crystal lattices to simulate, post process, and visualize the kinetic Monte Carlo-based atomistic evolution of materials. kMC provides an interface to the Stochastic Parallel PARticle Kinetic Simulator (SPPARKS) [1] and is specifically designed to simulate individual atomic deposition (condensation) and dissolution (evaporation) events, while simultaneously tracking the surface and bulk crystallographic anisotropic diffusion. The main goal of this project is to create …