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Articles 1531 - 1560 of 7238
Full-Text Articles in Engineering
Cubesats: The Beginning Of Amateur Space Exploration, Tim Debenedictis
Cubesats: The Beginning Of Amateur Space Exploration, Tim Debenedictis
Robert "Bob" Twiggs STEM Education Collection
An article by Tim DeBenedictis of the Southern Stars Group titled "CubeSats: the Beginning of Amateur Space Exploration" from August 7, 2014.
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 …
A User Study On Route Evaluation, Renjun Zheng, Jieqiong Zhao, David Ebert
A User Study On Route Evaluation, Renjun Zheng, Jieqiong Zhao, David Ebert
The Summer Undergraduate Research Fellowship (SURF) Symposium
Currently existing route direction representation like arrow on the route is vastly used and intuitive however it is not guaranteed to meet the requirement of application level use. With many routes overlapping with each other on a map, directions become vague and ambiguous for user to recognize. Route visualization is a vital part of map-related application. We developed several route direction representations to investigate which one performs best when user view the routes on actual map. The shapes we chose for these representations respectively are curve, arrow, triangle, right triangle, and taper. We established a complete mechanism to test route …
Investigation Of The Performance Of Different Types Of Zirconium Microstructures Under Extreme Irradiation Conditions, Eric M. Acosta, Osman J. El-Atwani
Investigation Of The Performance Of Different Types Of Zirconium Microstructures Under Extreme Irradiation Conditions, Eric M. Acosta, Osman J. El-Atwani
The Summer Undergraduate Research Fellowship (SURF) Symposium
The safe and continued operation of the US nuclear power plants requires improvement of the radiation resistant properties of materials used in nuclear reactors. Zirconium is a material of particular interest due to its use in fuel cladding. Studies performed on other materials have shown that grain boundaries can play a significant role on the radiation resistant properties of a material. Thus, the focus of our research is to investigate the performance of different zirconium microstructures under irradiation conditions similar to those in commercial nuclear reactors. Analysis of the surface morphology of zirconium both pre- and post-irradiation was conducted with …
Dynamic Surgical Tool Tracking And Delivery System Using Baxter Robot, Sthitapragyan Parida, Juan Pablo Wachs, Maria Eugenia Cabrera
Dynamic Surgical Tool Tracking And Delivery System Using Baxter Robot, Sthitapragyan Parida, Juan Pablo Wachs, Maria Eugenia Cabrera
The Summer Undergraduate Research Fellowship (SURF) Symposium
Several hospitals face nurse staffing shortages for surgeries. This research focuses on building a system with Baxter robot capable of identifying surgical tools using computer vision and delivering them to the surgeon on demand. This would deal with the issue of nurse unavailability during simple surgical procedures. The key aspects of the project were: testing the accuracies of various Artificial Neural Networks (ANNs) in classifying surgical instruments, and programming Baxter to implement a surgical tool delivery system using magnets at the tip of its 7-DOF robotic arms. The methodology consisted of, first, implementing algorithms to enable Baxter to do pick …
Dynamic Analysis Of Granular Battery Assembly, Rohan Dudaney, Waterloo Tsutsui, Weinong Chen
Dynamic Analysis Of Granular Battery Assembly, Rohan Dudaney, Waterloo Tsutsui, Weinong Chen
The Summer Undergraduate Research Fellowship (SURF) Symposium
Collisions and impacts are an inevitable reality when it comes to commercial cars and vehicles, but as batteries become more prevalent it is vital to understand how they react dynamically and as a system to better protect both the passengers and toxic chemicals inside of the batteries. One potential solution is to surround these batteries with non-vital tubes that can be sacrificed and help protect the batteries. This study is done to understand the structure of batteries and to test how an assembly of sacrificing cells and batteries reacts in an impact situation to see if there is significant energy …
Catalysis In Petroleum Coking, Robert Khakimov, Anya Heinimann, Enrico Martinez, Hyun-Tae Hwang
Catalysis In Petroleum Coking, Robert Khakimov, Anya Heinimann, Enrico Martinez, Hyun-Tae Hwang
The Summer Undergraduate Research Fellowship (SURF) Symposium
The petroleum industry is challenged with the processing of present heavy crudes caused by high composition of sulfur and metals, which lead to a higher yield of unfavorable bottom product as vacuum residue. Vacuum residue is the least valuable fraction of four, such as saturates, aromatics, resins and asphaltenes. However, it can be upgraded to recover more valuable products such as light hydrocarbons. The Delayed Coking process is going to be used to transform the vacuum residue at different experimental conditions. First of all, the behavior of the vacuum residue needs to be analyzed with no additions in feedstock. Secondly, …
Model-Free Method Of Reinforcement Learning For Visual Tasks, Jeff S. Soldate, Jonghoon Jin, Eugenio Culurciello
Model-Free Method Of Reinforcement Learning For Visual Tasks, Jeff S. Soldate, Jonghoon Jin, Eugenio Culurciello
The Summer Undergraduate Research Fellowship (SURF) Symposium
There has been success in recent years for neural networks in applications requiring high level intelligence such as categorization and assessment. In this work, we present a neural network model to learn control policies using reinforcement learning. It takes a raw pixel representation of the current state and outputs an approximation of a Q value function made with a neural network that represents the expected reward for each possible state-action pair. The action is chosen an \epsilon-greedy policy, choosing the highest expected reward with a small chance of random action. We used gradient descent to update the weights and biases …
Granular Matter: Microstructural Evolution And Mechanical Response, Aashish Ghimire, Ishan Srivastava, Timothy S. Fisher
Granular Matter: Microstructural Evolution And Mechanical Response, Aashish Ghimire, Ishan Srivastava, Timothy S. Fisher
The Summer Undergraduate Research Fellowship (SURF) Symposium
Heterogeneous (nano) composites, manufactured by the densification of variously sized grains, represent an important and ubiquitous class of technologically relevant materials. Typical grain sizes in such materials range from macroscopic to a few nanometers. The morphology exhibited by such disordered materials is complex and intricately connected with its thermal and electrical transport properties. It is important to quantify the geometric features of these materials and simulate the fabrication process. Additionally, granular materials exhibit complex structural and mechanical properties that crucially govern their reliability during industrial use. In this work, we simulate the densification of soft deformable grains from a low-density …
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 …
Visualizing Mechanics: Educational Videos Demonstrating Core Mechanics Concepts, Camilo Schrader, Jeffrey Rhoads, Charles M. Krousgrill, Stephen Alex Stamm, Elizabeth Bushman
Visualizing Mechanics: Educational Videos Demonstrating Core Mechanics Concepts, Camilo Schrader, Jeffrey Rhoads, Charles M. Krousgrill, Stephen Alex Stamm, Elizabeth Bushman
The Summer Undergraduate Research Fellowship (SURF) Symposium
There has been an increased interest in using technology to relay information over the past 20 years. This interest has been reflected in the way the internet has expanded to incorporate nearly-uncountable numbers of blogs, streaming videos, and discussion forums. Recent research has shown that younger generations of students prefer internet-based platforms such as these to communicate and learn, as they are congruent with a visual style of learning. The present study seeks to fuse the predominantly reflective and intuitive methods found in a traditional lecture with the more visual and active modes of learning to provide a larger range …
Optimization Of Acid Production In Food Waste Via Anaerobic Respiration, Charles Daniels, Raymond Red Corn, Abigail S. Engelberth Phd.
Optimization Of Acid Production In Food Waste Via Anaerobic Respiration, Charles Daniels, Raymond Red Corn, Abigail S. Engelberth Phd.
The Summer Undergraduate Research Fellowship (SURF) Symposium
According to the Food and Agriculture Organization of the United Nations, one third of all food produced in world is wasted; 1.63 * 109 metric tons of nutrition is lost to transportation, contamination, or neglect every year (FAO 2013). This wasted food, however, could be repurposed as a substrate for microbial conversion into useful chemicals. This research is aimed at finding the optimal conditions for bacterial colonies to generate volatile fatty acids (VFAs): resources that are used as solvents, medicines, and chemical intermediates usually generated from petroleum based resources (Drumright et al., 2000) (Roscher 2000) (Kolt et al., 2007). …
Porphyrin Interaction With Dna-Based Carbon Nanotubes And Regeneration For Light Harvesting, Sawyer E. Morgan, Hanyu Zhang, Jong Hyun Choi
Porphyrin Interaction With Dna-Based Carbon Nanotubes And Regeneration For Light Harvesting, Sawyer E. Morgan, Hanyu Zhang, Jong Hyun Choi
The Summer Undergraduate Research Fellowship (SURF) Symposium
Limitations to current solar cells include the high cost of pure silicon and poor current transfer within cells. An emerging alternative is single-walled carbon nanotubes (SWCNTs), which when combined with DNA and porphyrin chromophores can generate a current when absorbing light. We sought to find a chromophore and conditions that would promote bonding to the SWCNTs and improve light harvesting, while being able to regenerate on the film after being damaged. This was experimentally tested by first making SWCNT films on conducting glass slides. These were then functionalized in solutions of chromophore and spectra were measured to determine the bonding …
Biological Implications Of Satellite Cells For Scaffold-Based Muscle Regenerative Engineering, Maggie R. Del Ponte, Charter Chain, Meng Deng Dr., Feng Yue Dr., Shihuan Kuang Dr.
Biological Implications Of Satellite Cells For Scaffold-Based Muscle Regenerative Engineering, Maggie R. Del Ponte, Charter Chain, Meng Deng Dr., Feng Yue Dr., Shihuan Kuang Dr.
The Summer Undergraduate Research Fellowship (SURF) Symposium
Satellite cells are anatomically localized along the surface of muscle fibers and have been regarded as a population of muscle-specific progenitors that are responsible for muscle regeneration. In response to muscle injuries, satellite cells are activated to enter the cell cycle, then proliferate and differentiate into mature muscle cells to regenerate damaged myofibers. Unfortunately, this natural repair mechanism is interrupted in conditions such as muscle degenerative diseases or volumetric muscle loss. The function of stem cells is regulated by signals from their local microenvironment which is called the stem cell niche. Current satellite cell-based strategies such as direct cell transplantation …
Using Collagen Binding Poly(N-Isopropylacrylamide) Nanoparticles To Prevent Intravascular Platelet Adhesion And Activation, Anna E. Searle, Alyssa Panitch, James Mcmasters
Using Collagen Binding Poly(N-Isopropylacrylamide) Nanoparticles To Prevent Intravascular Platelet Adhesion And Activation, Anna E. Searle, Alyssa Panitch, James Mcmasters
The Summer Undergraduate Research Fellowship (SURF) Symposium
Balloon angioplasty, the most prevalent non-surgical treatment for Atherosclerosis, damages the endothelial layer of the artery, baring an underlying collagenous layer, which causes platelet adhesion and activation and eventual thrombosis and intimal hyperplasia. Previous work in our lab has used a collagen-binding peptidoglycan, dermatan-sulfate-SILY (DS-SILY), that has been shown to bind to type I collagen and prevent platelet adhesion and activation. Our goal is to fabricate nanoparticle-SILY by cross-linking SILY to a poly(N-isopropylacrylamide) (NIPAm) nanoparticle instead of a DS backbone, while retaining the SILY’s high collagen binding affinity and platelet inhibition capacity observed in DS-SILY. Using a biotin-streptavidin assay, we …
Fiber Length And Orientation In Long Carbon Fiber Thermoplastic Composites, Imad Hanhan, Connor Sullivan, Bhisham Sharma, Michael Sangid
Fiber Length And Orientation In Long Carbon Fiber Thermoplastic Composites, Imad Hanhan, Connor Sullivan, Bhisham Sharma, Michael Sangid
The Summer Undergraduate Research Fellowship (SURF) Symposium
Carbon fiber composites have become popular in aerospace applications because of their lightweight yet strong material properties. The injection molding process can be used to produce discontinuous fiber composites using less time and resources than traditional methods, thereby broadening carbon fiber composites’ applications in different industries. Utilization of longer fibers offers more load carrying capability and superior strength properties for injected molded composites. Since the fiber length and the orientation distribution in Long Fiber Thermoplastics (LFTs) directly affects LFT composites’ material properties, there is a need to study the microstructure of LFTs and characterize fiber length and orientation distributions. Therefore, …
Optimization Of Imaging Parameters To Determine Flow Velocity Using Nanoparticles, Sabrina M. Scalf, Haisheng Yang, Russell P. Main
Optimization Of Imaging Parameters To Determine Flow Velocity Using Nanoparticles, Sabrina M. Scalf, Haisheng Yang, Russell P. Main
The Summer Undergraduate Research Fellowship (SURF) Symposium
Microfluidic flow chambers have been developed and used to measure flow at the microscopic level. Nanoparticles can be used to track the fluid flow within the chamber and this allows for accurate velocity measures. Microscope parameters used for experimentation differ across various projects and resources; therefore, there is a need to determine the best combination of settings for the equipment at hand. Once appropriate settings are selected, images of the flow are captured with a confocal microscope and can be analyzed using custom written MATLAB code. A pair cross-correlation function is used to determine where the particles have traveled in …
Continuous Analysis Of Many Internet Connected Cameras, Seth Bontrager, Ahmed Kaseb, Yung-Hsiang Lu
Continuous Analysis Of Many Internet Connected Cameras, Seth Bontrager, Ahmed Kaseb, Yung-Hsiang Lu
The Summer Undergraduate Research Fellowship (SURF) Symposium
There are many Internet connected cameras from all over the world containing a lot of useful information that goes undiscovered. Traffic cameras could monitor the amount of congestion on the highway. Outdoor cameras could monitor weather conditions and help develop more accurate weather models. Currently there is no common system that brings this camera data and a way to analyze it together. The goal of CAM2 is to create a system that lets users easily access this camera data and perform large-scale analysis on it to extract useful information. The structure of the system includes (i) a website that …
Comparison Of The Accuracy Of Traffic Counting Devices, Rodrigo Netto De Souza, Laura Slusher ,P.E.
Comparison Of The Accuracy Of Traffic Counting Devices, Rodrigo Netto De Souza, Laura Slusher ,P.E.
The Summer Undergraduate Research Fellowship (SURF) Symposium
Traffic counting devices are commonly used by governmental agencies and private companies in order to assess traffic patterns and the level of occupancy of roadway networks. The data provided by these devices normally encompasses traffic volumes, vehicle classes and vehicle speeds, and are used by traffic engineers in the planning, design and operations of transportation systems. An evaluation of the accuracy of these devices is of great importance because traffic management decisions are compromised without qualified data. This research evaluated the performance of two different models of traffic counters, Jamar Technologies’ Radar Recorder and Vaisala’s Traffic Analyzer NC-200, both commonly …
Flow Regime Transition In Trickle Bed Reactors, Eric P. Lehmann, Gregory Honda, Arvind Varma
Flow Regime Transition In Trickle Bed Reactors, Eric P. Lehmann, Gregory Honda, Arvind Varma
The Summer Undergraduate Research Fellowship (SURF) Symposium
In industry, trickle bed reactors – fixed beds in which gas and liquid reactants flow concurrently downward through catalyst - are often operated at gas and liquid superficial velocities near the transition boundaries between flow regimes, especially the transition between trickle to pulse flow. Previous studies have characterized flow regime transitions as sharp transitions that occur at single superficial liquid velocities for a fixed superficial gas velocity. In reality, transitions evolve gradually over a range of superficial liquid velocities. Experiments were conducted in a fixed bed with air and water flowing concurrently downward using two different packing media. The transitions …
Polymer-Based Thermoelectric Devices, Stuart W. Hilsmier, Edward P. Tomlinson, Bryan Boudouris
Polymer-Based Thermoelectric Devices, Stuart W. Hilsmier, Edward P. Tomlinson, Bryan Boudouris
The Summer Undergraduate Research Fellowship (SURF) Symposium
Currently, over 50% of all energy generated in the US is lost as waste heat, and thermoelectric generators offer a promising means to recoup some of this energy, if their efficiency is improved. While organic thermoelectric materials lack the efficiency of their inorganic counterparts, they are composed of highly abundant resources and have low temperature processing conditions. Recently, a new class of redox-active polymers, radical polymers, has exhibited high electrical conductivity in an entirely amorphous medium. In addition, these radical polymers have a simple synthetic scheme and can be highly tunable to provide desired electrical properties. In this study, the …
Chronological And Pedagogical Analysis Of Global Real-Time Assessment Tool For Teaching Enhancement (G-Rate), Syafiah Mahfuzah Johari, Monica Cox, Nikitha Sambamurthy
Chronological And Pedagogical Analysis Of Global Real-Time Assessment Tool For Teaching Enhancement (G-Rate), Syafiah Mahfuzah Johari, Monica Cox, Nikitha Sambamurthy
The Summer Undergraduate Research Fellowship (SURF) Symposium
The Global Real-Time Assessment Tool for Teaching Enhancement (G-RATE) serves as a pedagogical feedback tool to assess teaching performance in learning environments. This tool is developed based on How People Learn (HPL) framework, which specifically identifies four dimensions which are essential elements of an effective learning environment which are community-centeredness, learner-centeredness, assessment-centeredness and knowledge-centeredness. However, there are no succinct and meaningful representations for frequency and chronological observational data and no interpretation has been made from the collected observation data so far. This study addresses two different methods to observe the patterns from the observation data. First, observation data is compared …
Spatiotemporal Changes In Nuclear Strain Measured By Traction Force Microscopy, Ryan D. Watts, Corey Neu, Jonathan Henderson
Spatiotemporal Changes In Nuclear Strain Measured By Traction Force Microscopy, Ryan D. Watts, Corey Neu, Jonathan Henderson
The Summer Undergraduate Research Fellowship (SURF) Symposium
The knowledge of how cells interact with and sense their surroundings is missing the key components of time dependency and how substrate stiffness affects amount and rate of strain. This new knowledge of cell-substrate interaction can be applied further to research regarding chromatin spatiotemporal dynamics to better understand gene accessibility for transcription. Studying how the cell functions on a deeper level will provide understanding of cellular morphological changes and proliferation. This study uses the methods of optical microscopy and traction force microscopy (TFM) to image substrate deformation as well as analyze its strain profile to find where forces are interacting …
Thin-Film Sol-Gel As Controlled Delivery Platform For Neural Microelectrodes, Margaret A. Harden, Matthew D. Mcdermott, Kevin J. Otto
Thin-Film Sol-Gel As Controlled Delivery Platform For Neural Microelectrodes, Margaret A. Harden, Matthew D. Mcdermott, Kevin J. Otto
The Summer Undergraduate Research Fellowship (SURF) Symposium
Long-term efficacy of neural implantation devices is a persisting challenge in neural engineering and rehabilitation. Upon implantation of a neural device, the foreign body response (FBR) is triggered and glial cells form a sheath around the electrode array. This sheath isolates the array from the rest of the brain both mechanically and electrically. Tetramethyl orthosilicate (TMOS), a thin-film polymer, has been shown to not negatively impact the impedance and charge-carrying capacity, as well as offer a controlled delivery method to deliver pharmaceuticals to mitigate inflammation without significant effect to device design. Using an in vitro protein delivery model to analyze …
Finite Element Analysis Of Bolted Connections Under Fire, Ke Liu, Qiaqia Zhu, Amit H. Varma
Finite Element Analysis Of Bolted Connections Under Fire, Ke Liu, Qiaqia Zhu, Amit H. Varma
The Summer Undergraduate Research Fellowship (SURF) Symposium
Over the course of human history, fire disasters are one of the major catastrophes that causes loss of lives and properties. In order to ensure building safety against fire, civil engineers seek to understand the behavior of structures at high temperatures. Moreover, they need to study the behavior of bolted connections, given the important role it plays in steel structures. Sarraj (2007) proposed a plate-bearing computational model used to describe this behavior; however, it has never been experimentally verified. Prior to this specific project, a series of single-bolted connection tests at 400°C and 600°C were conducted in the Bowen Laboratory …
A Wind-Derived Upwelling Index For Lake Michigan, Stephen B. Davis, Rebecca Essig, Cary Troy
A Wind-Derived Upwelling Index For Lake Michigan, Stephen B. Davis, Rebecca Essig, Cary Troy
The Summer Undergraduate Research Fellowship (SURF) Symposium
Coastal upwelling is a phenomenon that occurs along coastlines throughout the world, and has been shown to be strongly correlated with large fish populations in these areas. Coastal upwelling occurs when strong coastal winds drive water transport away from the coast, causing colder, often nutrient-rich water to upwell in its place. While coastal upwellings can be detected with satellite imagery or in situ temperature measurements, these datasets are neither continuous nor long-term. A wind-derived upwelling index was created for Lake Michigan to continuously quantify upwellings over multiple decades, and to allow for further understanding of the impact of upwelling in …
1d Phonon Bte Solver (Small Scale Heat Transport Simulation), Joseph A. Sudibyo, Amr Mohammed, Ali Shakouri
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 …
Development Of A Nanomanufacturing Process To Produce Atomically Thin Black Phosphorus, Andrew Stephens, Zhe Luo, Xianfan Xu
Development Of A Nanomanufacturing Process To Produce Atomically Thin Black Phosphorus, Andrew Stephens, Zhe Luo, Xianfan Xu
The Summer Undergraduate Research Fellowship (SURF) Symposium
Atomically thin black phosphorus (phosphorene) has both unique and desirable properties that differ from bulk black phosphorus. Unlike graphene, phosphorene has a bandgap, which makes it potentially useful for applications in the next generation of transistors. Large-scale applications of phosphorene, like other 2D materials, are limited by current production methods. The most common method of making phosphorene is mechanical exfoliation, which can only produce small and irregular quantities. In this work we investigate a top-down method of producing phosphorene by using a scanning ultrafast laser to thin black phosphorus flakes. Because the bandgap of phosphorene increases as layers are removed, …
Design Of A Small Scale Roll To Roll Device, Amon A. Pereira, Edward White, Rebecca Krone Kramer
Design Of A Small Scale Roll To Roll Device, Amon A. Pereira, Edward White, Rebecca Krone Kramer
The Summer Undergraduate Research Fellowship (SURF) Symposium
In the soft robotics field, hyperelastic polymer films are used in conjunction with eutectic gallium indium to create flexible strain gages. However, rapid large scale manufacturing methods of such sensors have yet to be developed.
Developing new manufacturing methods will allow for researchers to build and test new soft sensor concepts faster but also pave the way for future mass-production of these sensors for consumer or industrial consumption.
One of those methods would be a Roll to Roll System (R2R) similar to those used to in the publication industry. In this context, Polyethylene terephthalate (PET) film rolls will be used …
Molecular Exploration Tool, Weiyi Cao, Nicolas Onofrio, Alejandro Strachan
Molecular Exploration Tool, Weiyi Cao, Nicolas Onofrio, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Density Functional Theory (DFT) which is based on quantum mechanics theory has been broadly used to compute the energy and the structure of molecules and solids. However, the DFT method is limited when running calculations for a large system and only thousands of atoms can be solved. Alternatively, Molecular Dynamics (MD) simulation can be used to investigate the properties of the atomic system for large systems in the classical mechanics approximation. When running the MD simulation, the electronic structure is approximated by Force Fields (FF) which can be parametrized against DFT calculations. Nevertheless, the accuracy of the MD results and …