Engineering Commons^™

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

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 …

Grain Boundary Motion Analysis, Jeremy Marquardt, Xiaorong Cai, Marisol Koslowski

The Summer Undergraduate Research Fellowship (SURF) Symposium

Grain growth is a mechanism to relax residual stresses in thin films. These grains grow out of the thin film surface and are known as whiskers. These whiskers can cause short circuits, so developing scalable and cost effective solutions would increase the reliability and utility of tin electronics. A popular of method of examining tin whiskering is microscopic simulation, as it provides an accurate and cost effective way to predict the consequences of proposed models. Specifically examining the evolution of grain boundaries, this paper aims to present the results of grain boundary motion simulations through a generalized program that streamlines …

Predicting And Optimizing Solar Cell Performance With Material/Surface Characteristics, Yiheng Zhu, Allison Perna, Peter Bermel

The Summer Undergraduate Research Fellowship (SURF) Symposium

Renewable energy sources have begun replacing fossil fuels at the utility scale. In particular, photovoltaics has grown rapidly in recent years. To further improve solar technology in terms of cost and efficiency and promote adoption, researchers often seek material and device level advancements. Photovoltaic simulation tools can be utilized to predict device performance before fabrication and experimentation, streamline research processes, and interpret experimental results. Therefore, we developed ContourPV, which simulates various combinations of values of different device characteristics to optimize and predict photovoltaic performance. ContourPV sweeps the inputted range of values for each chosen device or layer characteristic and obtains …

Experimental Validation Of A Numerical Phase Change Model For Microchannel Slug Flow Boiling, Christian J. Retter, Todd A. Kingston, Justin A. Weibel, Suresh V. Garimella

The Summer Undergraduate Research Fellowship (SURF) Symposium

Thermal management of high-power electronic devices continues to be a critical challenge. Flow boiling in microchannel heat sinks has been demonstrated to be an effective method for removing high heat fluxes from these devices owing to utilization of the latent heat of the fluid and the large surface area enhancement for heat exchange. However, microchannel flow boiling technologies have yet to be broadly implemented due to a lack of experimentally validated prediction and design tools. The goal of this study is to use high-fidelity experimental data to validate a previously developed numerical phase change model, to help enable physics-based prediction …

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 …

Verification Of Tfit Code Numerical Method For Flow Excursion Simulation, Patrick S. Foster, Subash Sharma, Martin L. Bertodano

The Summer Undergraduate Research Fellowship (SURF) Symposium

This research is aimed towards accurately modeling and predicting the onset of the two-phase flow excursion instability using the code TFIT (Two Fluid Interfacial Temperature). In order to do this we first had to show that the numerical diffusion of the code’s finite difference equations could be reduced to an insignificant level by decreasing the mesh size.

Understanding and being able to accurately model flow excursion can help us understand how to prevent the potential negative effects of this instability. We are using a two-fluid model with physics-based closure relations. The results will be validated against the experimental data available …

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 …

Metamodels Of Residual Stress Buildup For Machining Process Modeling, Stuart B. Mccrorie, Michael Sangid

The Summer Undergraduate Research Fellowship (SURF) Symposium

In the process of machining materials, stresses, called residual stresses, accumulate in the workpiece being machined that remain after the process is completed. These residual stresses can affect the properties of the material or cause part distortion, and it is important that they be calculated to prevent complications from arising due to the residual stresses. However, these calculations can be incredibly computationally intensive, and thus other methods are needed to predict the residual stresses in materials for quick decision-making during machining. By using metamodels - a method of representing data where few data points exist - we can achieve an …

Assessment Of Critical Technologies For Gas Turbine Engines Using Numerical Tools, Vinicius Pessoa Mapelli, Guillermo Paniagua, Jorge Sousa

The Summer Undergraduate Research Fellowship (SURF) Symposium

In 2014 gas turbine engine has reached a market value of 82.5 billion dollars, of which 59.5% are related to aircraft propulsion. The continuous market expansion attracts more and more the interest of researchers and industries towards the development of accurate numerical techniques to model thermodynamically the entire engine. This practice allows a performance and optimization analysis before the actual experimental testing, reducing the time and required investment in the design of a new engine. In this paper, a recently developed open source numerical tool named “Toolbox for the Modeling and Analysis of Thermodynamic Systems” (T-MATS) is used to assess …

Buckling-Driven Force Generation Of Cell Cortex, Pranith Lomada, Wonyeong Jung, Taeyoon Kim

The Summer Undergraduate Research Fellowship (SURF) Symposium

Actomyosin cortex, a thin network underlying cell membrane, is known to generate a large portion of tensile forces required for various cellular processes. Recently, theoretical studies predicted that buckling of actin filaments breaks symmetry between tensile and compressive forces developed by myosin motors, resulting in tensile stress at a network level. However, the significance of the filament buckling of the cortex has yet to be demonstrated either computationally or experimentally. Here, buckling-dependent stress generation of the cortex-like actomyosin network was investigated using an agent-based computational model consisting of actin filaments, actin cross-linking proteins (ACPs), and molecular motors. First, a wide …

Powder Compaction Simulation, Yuqi Fang, Caroline Baker, Marcial Gonzalez

The Summer Undergraduate Research Fellowship (SURF) Symposium

Powders are one of most manipulated materials in many industries such as food, pharmaceutical, energy and metallurgical industries. An important process for the powders is the compaction into solids with small porosity or high relative density. However, powders exhibit complex behavior during this process. After rearrangement and jamming of the powder bed, many types of deformation mechanisms dominate the compaction of granular materials, including elastic and plastic deformation of each individual particle. Therefore, having a better understanding of macroscale and microscale properties of powder beds and single particles during the compaction process is necessary. In addition, to reduce cost and …

Simulating Nanowires And Ultra-Thin Body Transistors Using Nemo5 On Nanohub.Org, Liang Yuan Dai, James E. Fonseca, Chu Yuan Chen, Gerhard Klimeck

The Summer Undergraduate Research Fellowship (SURF) Symposium

During the past twenty years, the most important aspects of semiconductor electronics have advanced into the nanometer range, resulting in exponential increases of microprocessor computing performance. As the size of electrical components continues to shrink, the cost of experimental research and industrial fabrication in this field has increased dramatically. Thus, the development of accurate nanoscale model simulations becomes necessary as a measure to decrease the high financial expenses of advancing semiconductor technology. This simulator supports atomistic modeling in order to provide an accurate description of the nanoscale devices, as current electrical components operate in the quantum regime and are affected …

Simulation Design For Photovoltaics Using Finite Difference Time Domain And Quadratic Complex Rational Function Methods, Jacob R. Duritsch, Haejun Chung, Peter Bermel

The Summer Undergraduate Research Fellowship (SURF) Symposium

Photovoltaics (PV) can in principle supply enough renewable energy to offset a great deal of fossil fuel usage. To achieve this transition, it is critical to develop improved PV cells with decreased material costs and improved efficiencies. This goal can be greatly facilitated by a tool simulating the absorption and efficiency of experimentally relevant 3-D PV designs made of realistic materials, including those that have not yet been discovered. By incorporating the quadratic complex rational function algorithm (QCRF) with the finite difference time domain methods (FDTD), simulations can include frequency response and optical properties, while allowing full customization of tandem …

Electronic And Mechanical Material Properties From Dft Calculations, Usama Kamran, David Guzman, Alejandro Strachan

The Summer Undergraduate Research Fellowship (SURF) Symposium

Materials modeling provides a cost and time efficient method for studying their properties, especially in nanotechnology where length and time scales are not accessible experimentally. Our research focuses on developing a tool useful for both instructional and research purposes that calculates material properties. The tool relies on density functional theory (DFT) calculations to compute specific properties for a wide range of materials including semiconductors, insulators, and metals. A major goal with our tool was to keep the GUI very simple for novice users, such as students, while retaining an advanced option section for experienced users, such as researchers. The tool …

Thermal And Mechanical Properties Of Polymers Using Molecular Dynamics, Daniel Glass, Alejandro Strachan, Lorena Alzate-Vargas, Chunyu Li, Benjamin Haley

The Summer Undergraduate Research Fellowship (SURF) Symposium

Polymer systems have gained attention during the past years because of their technological and industrial applications. Simulations, particularly molecular dynamics, are very useful for exploring properties of amorphous polymers, without using experiments. Our goal is to create a readily-available tool that will perform MD simulations in order to get thermal and mechanical properties (Glass transition temperature, Young Modulus) of the polymers. The work that has been done will be part of a tool to help people to learn about polymer properties including Glass Transition Temperature. We model some polymers at a scale of 10,000 atoms. The tool uses LAMMPS to …

Micro-Mechanics Simulation Tool Optimization, Ruixuan Ren, Marisol Koslowski

The Summer Undergraduate Research Fellowship (SURF) Symposium

Crystalline films grown epitaxially on substrates consisting of a different crystalline material are of considerable interest in optoelectronic devices and the semiconductor industry. One way to progress in this field is to develop simulation tools based on specially designed numerical method. A nanoHUB simulation tool was developed based on the phase field theory, which considers the propagation of dislocations inside the crystalline film. However, the current tool needs several improvements to be more realistic and user-friendly. First, the inputs of the simulation tool are adjusted so that the user can use this tool directly without any additional calculation. The output …

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 …

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 …

Simulation Of Plasmonic Waveguides Based On Long-Range Surface Plasmon Polaritons, Yugang Jing, Alexandra Boltasseva, Nathaniel Kinsey

The Summer Undergraduate Research Fellowship (SURF) Symposium

The demand for faster and smaller computing devices is growing larger and larger. In the recent decade, research has proven that plasmonic devices have exciting characteristics and performance for next generation on‑chip structures. However, most of these devices contain noble metals and are not CMOS compatible. This work numerically investigates the performance of plasmonic waveguide designs made of TiN, a CMOS compatible material with optical properties similar to gold. Through our work, we demonstrate that TiN nanophotonic devices can be useful for inter-chip connections. A series of simulations using COMSOL Multiphysics were performed to test the performance of these structures. …

1d Phonon Bte Solver (Small Scale Heat Transport Simulation), Joseph A. Sudibyo, Amr Mohammed, Ali Shakouri

The Summer Undergraduate Research Fellowship (SURF) Symposium

In current technology, electronic devices shrink to the size of nanometers. The ability to accurately model heat transport to understand the thermal behavior of these small electronic devices becomes increasingly important. Since heat transport is very difficult to measure directly in small electronic devices, simulation becomes an effective means to model heat transport. A user-interactive simulation tool is created to model heat transport in small electronic devices of different lengths. Heat transport is modeled by solving one-dimensional Boltzmann transport equation (BTE) to obtain the transient temperature profile of a multi-length and multi-timescale thin film under constant temperature boundary condition or …

Microstructure Development Of Granular System During Compaction, Chen Shang, Marcial Gonzalez

The Summer Undergraduate Research Fellowship (SURF) Symposium

Granular materials is the second most manipulated material in the industry today. They are easy to transport and more and more newly developed materials cannot stand the process of traditional casting, like energetic materials and bio-materials, but will survive the powder compaction process. Having a better understanding of the microstructure development of granular systems during compaction process, especially for particles that will heavily deform under loading, will give an insight of how to better process the powders to produce materials with overall better performance comparing to bulk materials. The main theory and mechanism applied are Hertz law and nonlocal contact …

Developing Compact Models For Passive Devices On Ibm 45nm Cmos Soi Technology, Yufei Feng, Yanfei Shen, Saeed Mohammadi

The Summer Undergraduate Research Fellowship (SURF) Symposium

The standard IBM 45 nm technology is widely adopted for industrial and academic purpose by integrates circuit designers. Original models provided by foundry are not accurate, which might cause inaccuracy in circuit simulations. Equivalent circuit models, using RLC elements to simulate electrical component, will effectively deliver their electrical performance. This study consists of four steps to construct these models. First, Cadence Virtuoso, the commercial circuit design software was used to run simulations and extract data for different device parameters. Second, analyzing tools, like Microsoft Excel or Matlab, are used to analyze the extracted data. Then, equations are written for each …

Crack Propagation Simulation Tool, Nilofer Rajpurkar, Hojin Kim, Alejandro Strachan

The Summer Undergraduate Research Fellowship (SURF) Symposium

In the massively engineered world that exists today, understanding material behavior is of paramount importance in caring for human safety in design. Molecular dynamic simulations on crack propagation through materials allow visualization of material behavior under stress. The tool, developed by the nanoHUB group as a part of the Network for Computational Nanotechnology at Purdue University, makes performing such simulations accessible to undergraduate students, highly qualified researchers, and all those in between. First, the input deck for the simulation parameters was simplified from the complex, language-specific code into a simple, user-friendly Graphic User Interface (GUI). Several interesting example cases were …

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, …

Thin Electrical Double Layer Simulation Of Micro-Electrochemical Supercapacitors, Kaitlyn Fisher, Guoping Xiong, Timothy S. Fisher

The Summer Undergraduate Research Fellowship (SURF) Symposium

The deteriorating state of the environment has drawn many people to hybrid electric vehicles. Electrochemical micro-supercapacitors are of interest in this field because of their high power density relative to other micro-power sources. However, little is known about how the properties of the electrolyte used affect the performance of such devices. The first step of this investigation was to use thermoreflectance microscopy to measure the temperature change of the electrodes while charging and discharging supercapacitor samples. The components of these samples were graphitic petal electrodes with a Ti/Au covering (for enhanced light reflectance) on a SiO₂ base, with a …

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 …

Mems Lab Simulation Tool, Oluwatosin D. Adeosun, Sambit Palit, Ankit Jain, Muhammad A. Alam

The Summer Undergraduate Research Fellowship (SURF) Symposium

MEMS actuators have multiple design applications. Understanding their behavior as well as the ability to predict their actuation characteristics and voltage response is important when designing these actuators. In order to know these devices will behave, designers have to solve multiple analytical equations and experiments that can be very time consuming. Over the course of the summer a tool was created on nanoHUB that will allow users to enter information about a MEMS actuator and provide the voltage response of the actuator. To create the tool, scaling equations were first provided for various geometry configurations and the equations were next …

Simulation Of Beam Dynamics For Mems Devices, Saagar Unadkat, Devon Parkos, Alina Alexeenko

The Summer Undergraduate Research Fellowship (SURF) Symposium

Microelectromechanical Systems (MEMS) are systems made up of small components to complete a bigger goal. Some of these components can be modeled as small beams, which are anchored at both sides, or as cantilever beams. These beams can be subjected to various forces such as Knudsen Forces, Electrostatic Forces as well as G-loading. These devices have many applications such as sensors, actuators and even as accelerometers for airbags, smart phones and game controllers. Modeling the dynamics of these beams is an important task for the MEMS community, consisting of researchers, fabricators, and designers working on one of the many applications …

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 …