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Articles 1951 - 1980 of 8612
Full-Text Articles in Entire DC Network
Tib Av-Portal: A Trusted Home For Conference Recordings, Bastian Drees, Margret Plank
Tib Av-Portal: A Trusted Home For Conference Recordings, Bastian Drees, Margret Plank
Proceedings of the IATUL Conferences
No abstract provided.
Prediction Of Airflow Resistivity Of Fibrous Acoustical Media Having Double Fiber Components And A Distribution Of Fiber Radii, Yutong Xue, J Stuart Bolton, Ronald W. Gerdes, Seungkyu Lee, Thomas Herdtle
Prediction Of Airflow Resistivity Of Fibrous Acoustical Media Having Double Fiber Components And A Distribution Of Fiber Radii, Yutong Xue, J Stuart Bolton, Ronald W. Gerdes, Seungkyu Lee, Thomas Herdtle
Publications of the Ray W. Herrick Laboratories
Presented here is a new airflow resistivity (AFR) prediction model that accounts for situations in which a fibrous medium comprises more than one fiber component, and when the radius of each fiber component varies within a certain range. The study started with the evaluation of existing AFR models, which were mostly developed for single-component fibrous media with uniform radius (SCUR). After comparing the SCUR predictions results with AFR measurements of different single-component fiber samples, a model of Tarnow’s was shown to yield reasonable prediction accuracy and was chosen as the starting point for further development. The Tarnow model was first …
Vibration Analysis Of A Two-Dimensional Tire Cross-Section Model, Rui Cao, J Stuart Bolton
Vibration Analysis Of A Two-Dimensional Tire Cross-Section Model, Rui Cao, J Stuart Bolton
Publications of the Ray W. Herrick Laboratories
Tire noise has attracted more and more attention recently from auto manufacturers. The emerging electric vehicle market requires a higher standard regarding tire noise because of the significant reduction of power train noise. Quiet tires are very important to the vehicle interior noise levels and affect the passengers riding experiences. In addition, tire noise radiation can also negatively influence the exterior environment in high population density areas. Here, in contrast with the usual focus on tire noise below 600 Hz, the work was focused on a 2-dimensional analytical tire model, which allows the study of relatively high frequency structural vibration …
Anticipating Change: An Exploratory Analysis Of Teachers’ Conceptions Of Engineering In An Era Of Science Education Reform, Tesha Sengupta-Irving, Janet Mercado
Anticipating Change: An Exploratory Analysis Of Teachers’ Conceptions Of Engineering In An Era Of Science Education Reform, Tesha Sengupta-Irving, Janet Mercado
Journal of Pre-College Engineering Education Research (J-PEER)
While integrating engineering into science education is not new in the United States, technology and engineering have not been well emphasized in the preparation and professional development of science teachers. Recent science education reforms integrate science and engineering throughout K–12 education, making it imperative to explore the conceptions teachers hold of engineering as a discipline, and as an approach to teaching. This analysis draws on focus group interviews with practicing secondary teachers (n = 12) conducted during a professional development seminar. The goals of the seminar were to present engineering as a heterogeneity of practices and inquiries organized to …
Thermomechanical Properties Of Aluminium Heaters To Test The Compact Muon Solenoid Cooling System For Phase Two Upgrade, Sandra Jimena González, Timothy Matthew Jones
Thermomechanical Properties Of Aluminium Heaters To Test The Compact Muon Solenoid Cooling System For Phase Two Upgrade, Sandra Jimena González, Timothy Matthew Jones
The Summer Undergraduate Research Fellowship (SURF) Symposium
The main objectives of the Compact Muon Solenoid (CMS) experiment at the Large Hadron Collider are precision studies of the Standard Model of Particle Physics and the discovery of physics beyond it. To meet that, it is essential for the CMS detector to function at the highest efficiency for detecting subatomic particles within various technical constraints. In particular, the readout chips of the Pixel Tracker sub-detector produce significant heat and must be kept at -10 °C to ensure optimal performance and reduce cumulative damage in the high radiation environment. Thus, it is necessary to design a cooling system to extract …
Visually Analyzing The Impacts Of Essential Air Service Funding Decisions, Rohan Kashuka, Chittayong Surakitbanharn, Calvin Yau, David S. Ebert
Visually Analyzing The Impacts Of Essential Air Service Funding Decisions, Rohan Kashuka, Chittayong Surakitbanharn, Calvin Yau, David S. Ebert
The Summer Undergraduate Research Fellowship (SURF) Symposium
Essential Air Service (EAS) is a U.S. government subsidy program which ensures maintenance of commercial airline services in small deregulated communities. The program’s budget currently is around $250 million annually, which is used as subsidy for airlines to maintain a minimal level of scheduled air service in relatively smaller airports. It is evident that 2% of the FAA budget is being spent to maintain air service in smaller communities, but there is not enough evidence to prove that all the current decisions made by Congress about EAS are advantageous. To understand these decisions, 15 years of data produced by the …
Exploration Of A Unique Uranium Mediated Carbon-Carbon Radical Coupling Reaction, Zhengjia Tong, Caleb J. Tatebe, John J. Kiernicki, Matthias Zeller, Suzanne C. Bart
Exploration Of A Unique Uranium Mediated Carbon-Carbon Radical Coupling Reaction, Zhengjia Tong, Caleb J. Tatebe, John J. Kiernicki, Matthias Zeller, Suzanne C. Bart
The Summer Undergraduate Research Fellowship (SURF) Symposium
Designing an efficient nuclear fuel cycle has motivated decades of research on aqueous phase uranium chemistry. As such, studies are often limited by the formation of unreactive uranium oxides and/or solubility issues. Carrying out reactions in non-aqueous solvents addresses said problems and enables explorations into previously unattainable reactivity and fundamental properties of uranium. One such feat is the syntheses of uranium alkyls, as they permit research into bond interactions between uranium and carbon. Considering uranium’s oxophilicity, we investigated the relatively understudied uranium(III) alkyls—both their reactivity and reaction mechanism—towards oxygen-containing reagents. In an inert atmosphere, various uranium alkyl complexes were treated …
Predictive Power And Validity Of Connectome Predictive Modeling: A Replication And Extension, Michael Wang, Joaquin Goni, Enrico Amico
Predictive Power And Validity Of Connectome Predictive Modeling: A Replication And Extension, Michael Wang, Joaquin Goni, Enrico Amico
The Summer Undergraduate Research Fellowship (SURF) Symposium
Neuroimaging, particularly functional magnetic resonance imaging (fMRI), is a rapidly growing research area and has applications ranging from disease classification to understanding neural development. With new advancements in imaging technology, researchers must employ new techniques to accommodate the influx of high resolution data sets. Here, we replicate a new technique: connectome-based predictive modeling (CPM), which constructs a linear predictive model of brain connectivity and behavior. CPM’s advantages over classic machine learning techniques include its relative ease of implementation and transparency compared to “black box” opaqueness and complexity. Is this method efficient, powerful, and reliable in the prediction of behavioral measures …
Synthesis Of Healable Organic Semiconductor Through Dioxaborolane Bond, Junchen Liu, William W. Mcnutt, Jianguo Mei
Synthesis Of Healable Organic Semiconductor Through Dioxaborolane Bond, Junchen Liu, William W. Mcnutt, Jianguo Mei
The Summer Undergraduate Research Fellowship (SURF) Symposium
The field of organic semiconductors have gained enormous attention the past few decades. Organic materials offer numerous advantages over their inorganic counterparts. Recently a number of works have demonstrated organic semiconductors with healable properties. We aim to investigate the healable ability of an organic semiconductor by mimicking a vitrimer system through the reversible dioxaborolane bond. Vitrimers are polymers with reversible crosslink system. It has been reported that the use of the borane-oxygen bond as the crosslink showed good mechanical performance. The electrical properties will be inspected for the vitrimer-like polymer. In this report we describe a Diketopyrrolopyrrole base polymer incorporating …
Improving The Accuracy For The Long-Term Hydrologic Impact Assessment (L-Thia) Model, Anqi Zhang, Lawrence Theller, Bernard A. Engel
Improving The Accuracy For The Long-Term Hydrologic Impact Assessment (L-Thia) Model, Anqi Zhang, Lawrence Theller, Bernard A. Engel
The Summer Undergraduate Research Fellowship (SURF) Symposium
Urbanization increases runoff by changing land use types from less impervious to impervious covers. Improving the accuracy of a runoff assessment model, the Long-Term Hydrologic Impact Assessment (L-THIA) Model, can help us to better evaluate the potential uses of Low Impact Development (LID) practices aimed at reducing runoff, as well as to identify appropriate runoff and water quality mitigation methods. Several versions of the model have been built over time, and inconsistencies have been introduced between the models. To improve the accuracy and consistency of the model, the equations and parameters (primarily curve numbers in the case of this model) …
Evaluation Of Radiation And Design Criteria For A Lunar Habitat, Hayley E. Bower, Daniel Gomez, Antonio Bobet, Julio A. Ramirez, Shirley J. Dyke, H. Jay Melosh
Evaluation Of Radiation And Design Criteria For A Lunar Habitat, Hayley E. Bower, Daniel Gomez, Antonio Bobet, Julio A. Ramirez, Shirley J. Dyke, H. Jay Melosh
The Summer Undergraduate Research Fellowship (SURF) Symposium
Extraterrestrial habitation has long been the object of science fiction, and experts in the fields of science and engineering have proposed many designs for a lunar base. The research conducted has focused on either structural stability, radiation protection, or meteorite-impact vulnerabilities, but rarely have these been considered together. The Resilient ExtraTerrestrial Habitats (RETH) project aims to design a lunar habitat from a hazards perspective, considering general degradation, meteorite impacts, seismic activity, radiation exposure, thermal extremes, and geomagnetic storms in addition to the physiological, psychological, and sociological aspects of astronauts living in such a habitat. Several members of the RETH team …
How Strongly Do Oysters Stick?, Nicolás M. Morato, Andrés M. Tibabuzo, Jonathan J. Wilker
How Strongly Do Oysters Stick?, Nicolás M. Morato, Andrés M. Tibabuzo, Jonathan J. Wilker
The Summer Undergraduate Research Fellowship (SURF) Symposium
Biological adhesives are a type of interfacial material that has incredible potential to generate new biomimetic compounds that can replace current strong, but toxic, adhesives. Therefore, a study of the chemical composition and mechanical properties of those bio-adhesives is necessary. However, in the case of oysters, despite known chemical characterization of the adult’s adhesive, there are almost no studies on its mechanical properties. Furthermore, there is no available information on the adhesive properties of spat (oysters in their larvae state). Herein, we present the first mechanical characterization of the spat adhesive, measuring its adhesion strength by hydrodynamic determination using a …
Using P-Band Signals Of Opportunity Radio Waves For Root Zone Soil Moisture Remote Sensing, Phillip H. Lipinski, Benjamin R. Nold, James L. Garrison
Using P-Band Signals Of Opportunity Radio Waves For Root Zone Soil Moisture Remote Sensing, Phillip H. Lipinski, Benjamin R. Nold, James L. Garrison
The Summer Undergraduate Research Fellowship (SURF) Symposium
Retrieval of Root Zone Soil Moisture (RZSM) is important for understanding the carbon cycle for use in climate change research as well as meteorology, hydrology, and precision agriculture studies. A current method of remote sensing, GNSS-R uses GPS signals to measure soil moisture content and vegetation biomass, but it is limited to 3-5 cm of soil penetration depth. Signals of Opportunity (SoOp) has emerged as an extension of GNSS-R remote sensing using communication signals. P-band communication signals (370 MHz) will be studied as an improved method of remote sensing of RZSM. P-band offers numerous advantages over GNSS-R, including stronger signal …
Purdue Airsense: An Open-Source Air Quality Monitoring System, Ruihang Du, Stephane Junior Nuoafo Wanko, Shadi Tariq Azouz, Brandon Emil Boor, Greg Michalski
Purdue Airsense: An Open-Source Air Quality Monitoring System, Ruihang Du, Stephane Junior Nuoafo Wanko, Shadi Tariq Azouz, Brandon Emil Boor, Greg Michalski
The Summer Undergraduate Research Fellowship (SURF) Symposium
Ambient air pollutants have received increasing attention in recent years since studies have demonstrated their adverse health effects. To address the sparsity of concentration data for major ambient air pollutants, researchers have introduced several new low-cost measurement methods. Despite these efforts, only a few gas concentration data and aerosol size distribution data are publicly accessible through online platforms. In this study, we used Alphasense sensors to build an innovative low-cost portable sensor system that measures the concentration of ozone, CO, NOx, and coarse and fine particulate matter (PM). Alongside the portable sensor system, we assembled lab-grade analytical instruments in a …
Raman Spectroscopy Of Oxygen Evolution Catalysts And Psii Manganese Model Compounds, Sergei Shmakov, Daniel A. Hartzler, Alireza Karbakhsh Ravari, Yulia Pushkar
Raman Spectroscopy Of Oxygen Evolution Catalysts And Psii Manganese Model Compounds, Sergei Shmakov, Daniel A. Hartzler, Alireza Karbakhsh Ravari, Yulia Pushkar
The Summer Undergraduate Research Fellowship (SURF) Symposium
Photosynthesis is the basis of life on earth, and oxygen evolution catalysts are key components of this complicated, yet not fully understood process. Photosystem II, a large membrane bound pigment-protein complex, is the key system that facilitates oxygenic photosynthesis via the oxygen evolving complex (a natural oxygen evolving catalyst). It is a key component in oxygen producing catalysts, which can be used in fields such as energy production and biomimetic catalysts. The oxygen evolution cycle, or Kok cycle going within it is still not studied completely. In this project, we were studying the vibrational (and structural) state of a Manganese …
Optimization And Control Of Production Of Graphene, Atharva Hans, Nimish M. Awalgaonkar, Majed Alrefae, Ilias Bilionis, Timothy S. Fisher
Optimization And Control Of Production Of Graphene, Atharva Hans, Nimish M. Awalgaonkar, Majed Alrefae, Ilias Bilionis, Timothy S. Fisher
The Summer Undergraduate Research Fellowship (SURF) Symposium
Graphene is a 2-dimensional element of high practical importance. Despite its exceptional properties, graphene’s real applications in industrial or commercial products have been limited. There are many methods to produce graphene, but none has been successful in commercializing its production. Roll-to-roll plasma chemical vapor deposition (CVD) is used to manufacture graphene at large scale. In this research, we present a Bayesian linear regression model to predict the roll-to-roll plasma system’s electrode voltage and current; given a particular set of inputs. The inputs of the plasma system are power, pressure and concentration of gases; hydrogen, methane, oxygen, nitrogen and argon. This …
Web-Based Interactive Social Media Visual Analytics, Diego Rodríguez-Baquero, Jiawei Zhang, David S. Ebert, Sorin A. Matei
Web-Based Interactive Social Media Visual Analytics, Diego Rodríguez-Baquero, Jiawei Zhang, David S. Ebert, Sorin A. Matei
The Summer Undergraduate Research Fellowship (SURF) Symposium
Real-time social media platforms enable quick information broadcasting and response during disasters and emergencies. Analyzing the massive amount of generated data to understand the human behavior requires data collection and acquisition, parsing, filtering, augmentation, processing, and representation. Visual analytics approaches allow decision makers to observe trends and abnormalities, correlate them with other variables and gain invaluable insight into these situations. In this paper, we propose a set of visual analytic tools for analyzing and understanding real-time social media data in times of crisis and emergency situations. First, we model the degree of risk of individuals’ movement based on evacuation zones …
Design And Fabrication Of An Electrical Breakdown Facility, Prit Chovatiya, Animesh Sharma, Alexey Shashurin
Design And Fabrication Of An Electrical Breakdown Facility, Prit Chovatiya, Animesh Sharma, Alexey Shashurin
The Summer Undergraduate Research Fellowship (SURF) Symposium
Usage of traditional experimental instrumentation has not kept up with the rate of advancement in the modern educational material. Teaching aids used in academia have to be updated to ensure effective understanding of content among the students. The use of outdated vacuum chambers as visual aids in plasma physics classrooms have proven to be ineffective for the students and teachers, due to limited viewing ports on the metallic walls of the vacuum chamber for viewing the plasma discharge phenomenon. It is important to address this challenge, which invigorates the need for the use of a transparent vacuum chamber as a …
Mobility Characteristics Of Azithromycin In Soil, Ryan Minter, Jihyun Kim, Linda Lee
Mobility Characteristics Of Azithromycin In Soil, Ryan Minter, Jihyun Kim, Linda Lee
The Summer Undergraduate Research Fellowship (SURF) Symposium
The presence of pharmaceutical and personal care products (PPCPs) in the environment has become a widespread problem in recent decades. Azithromycin, a macrolide antibiotic commonly prescribed for infections in humans, has been detected in waste treatment plant discharge and surface waters across the world. Data on the mobility characteristics of azithromycin in soil is scarce, and further studies must be performed to explore the potential for azithromycin leaching to groundwater or becoming available for plant uptake. In this study, azithromycin sorption isotherms were measured on eight soils varying in pH, organic carbon content, and clay content. Soil was equilibrated with …
Acoustic Analysis Of Vocalizations For Detecting Separation Anxiety In Dogs, Karina Sequera, Nan Kong, Niwako Ogata
Acoustic Analysis Of Vocalizations For Detecting Separation Anxiety In Dogs, Karina Sequera, Nan Kong, Niwako Ogata
The Summer Undergraduate Research Fellowship (SURF) Symposium
Separation anxiety in dogs is a clinical condition in which a dog develops an intense dependence on their caretaker. It manifests itself in maladaptive physical and psychological behaviors that are similar to that of panic attacks in humans when the dog is isolated from its owner. These include excessive vocalizations, destructive behaviors, and in more extreme cases, self-mutilation. Currently, there are no direct ways to diagnose separation anxiety without the aid an owner’s report. To ease this diagnostic process, it would be useful to utilize a tool that can distinguish between certain vocalization patterns in dogs. Literature suggests that some …
Development Of A Water Quality Status And Trend Detection Tool*, Ruchir Aggarwal, Valeria Mijares, Margaret W. Gitau
Development Of A Water Quality Status And Trend Detection Tool*, Ruchir Aggarwal, Valeria Mijares, Margaret W. Gitau
The Summer Undergraduate Research Fellowship (SURF) Symposium
Water Quality Index (WQI) models have been developed since the early 1970s. They present a means by which water quality status and trends can be compared across time and space on the basis of a composite value computed using existing water quality data. There is a need for a tool that can bring the different water quality parameters together and calculate the WQIs so as to facilitate data use in predictive modeling and water quality management. We are developing a software tool that can be used by water quality managers and others with different technical backgrounds to calculate WQI of …
Hazard Assessment Of Meteoroid Impact For The Design Of Lunar Habitats, Herta Paola Montoya, Shirley Dyke, Julio A. Ramirez, Antonio Bobet, H. Jay Melosh, Daniel Gomez
Hazard Assessment Of Meteoroid Impact For The Design Of Lunar Habitats, Herta Paola Montoya, Shirley Dyke, Julio A. Ramirez, Antonio Bobet, H. Jay Melosh, Daniel Gomez
The Summer Undergraduate Research Fellowship (SURF) Symposium
The design of self-sustaining lunar habitats is a challenge primarily due to the Moon’s lack of atmospheric protection and hazardous environment. To assure safe habitats that will lead to further lunar and space exploration, it is necessary to assess the different hazards faced on the Moon such as meteoroid impacts, extreme temperatures, and radiation. In particular, meteoroids pose a risk to lunar structures due to their high frequency of occurrence and hypervelocity impact. Continuous meteoroid impacts can harm structural elements and vital equipment compromising the well-being of lunar inhabitants. This study is focused on the hazard conceptualization and quantification of …
Ocean Wind Speed Measurement Using Wideband Gnss-R Signals, Brandon J. Kozel, Han Zhang, James L. Garrison, Benjamin Nold
Ocean Wind Speed Measurement Using Wideband Gnss-R Signals, Brandon J. Kozel, Han Zhang, James L. Garrison, Benjamin Nold
The Summer Undergraduate Research Fellowship (SURF) Symposium
The use of Global Navigation Satellite System-Reflectometry (GNSS-R) for remote sensing of ocean wind speeds has been explored for nearly two decades and has become an important passive remote sensing technique for verification of hurricane formation models. To obtain wind speed measurements, reflected GNSS signals are first cross-correlated with locally generated copies to construct delay-doppler maps (DDMs). Through statistical models, DDMs can provide information about the mean-square slope (MSS) of the ocean surface, which is related to wind speed. Previous studies have focused on legacy signals such as GPS L1. However, it is expected that the MSS relationship with ocean …
Purdue Airsense: An Affordable Way To Measure And Study Air Pollution, Stephane Junior Nouafo Wanko, Shadi Tariq Azouz, Ruihang Du, Brandon Boor, Greg Michalski
Purdue Airsense: An Affordable Way To Measure And Study Air Pollution, Stephane Junior Nouafo Wanko, Shadi Tariq Azouz, Ruihang Du, Brandon Boor, Greg Michalski
The Summer Undergraduate Research Fellowship (SURF) Symposium
Air pollution is a major health hazard worldwide, accounting for one-eighth of all deaths in 2012 (World Health Organization). Globally, there is a severe lack of ground-based spatiotemporal monitoring of gaseous and particulate air pollutants, particularly in Africa, South and Central America, and the Middle East. This is in great part due to the high costs of air quality instrumentation that meet accuracy and reliability criteria set by monitoring agencies. The air quality data that is available is often not presented to the public in a user-friendly manner. Taking advantage of recent developments in low-cost sensing technologies, an integrated sensor …
Machine Learning In Xenon1t Analysis, Dillon A. Davis, Rafael F. Lang, Darryl P. Masson
Machine Learning In Xenon1t Analysis, Dillon A. Davis, Rafael F. Lang, Darryl P. Masson
The Summer Undergraduate Research Fellowship (SURF) Symposium
In process of analyzing large amounts of quantitative data, it can be quite time consuming and challenging to uncover populations of interest contained amongst the background data. Therefore, the ability to partially automate the process while gaining additional insight into the interdependencies of key parameters via machine learning seems quite appealing. As of now, the primary means of reviewing the data is by manually plotting data in different parameter spaces to recognize key features, which is slow and error prone. In this experiment, many well-known machine learning algorithms were applied to a dataset to attempt to semi-automatically identify known populations, …
Thermodynamics Of Coherent Structures Near Phase Transitions, Julia M. Meyer, Ivan Christov
Thermodynamics Of Coherent Structures Near Phase Transitions, Julia M. Meyer, Ivan Christov
The Summer Undergraduate Research Fellowship (SURF) Symposium
Phase transitions within large-scale systems may be modeled by nonlinear stochastic partial differential equations in which system dynamics are captured by appropriate potentials. Coherent structures in these systems evolve randomly through time; thus, statistical behavior of these fields is of greater interest than particular system realizations. The ability to simulate and predict phase transition behavior has many applications, from material behaviors (e.g., crystallographic phase transformations and coherent movement of granular materials) to traffic congestion. Past research focused on deriving solutions to the system probability density function (PDF), which is the ground-state wave function squared. Until recently, the extent to which …
Predicting Locations Of Pollution Sources Using Convolutional Neural Networks, Yiheng Chi, Nickolas D. Winovich, Guang Lin
Predicting Locations Of Pollution Sources Using Convolutional Neural Networks, Yiheng Chi, Nickolas D. Winovich, Guang Lin
The Summer Undergraduate Research Fellowship (SURF) Symposium
Pollution is a severe problem today, and the main challenge in water and air pollution controls and eliminations is detecting and locating pollution sources. This research project aims to predict the locations of pollution sources given diffusion information of pollution in the form of array or image data. These predictions are done using machine learning. The relations between time, location, and pollution concentration are first formulated as pollution diffusion equations, which are partial differential equations (PDEs), and then deep convolutional neural networks are built and trained to solve these PDEs. The convolutional neural networks consist of convolutional layers, reLU layers …
Pursuit Evasion With Multiple Pursuers : Capturing A Ground Vehicle On A Road Network With Multiple Drones, Blake Wilson, Shreyas Sundaram, Amritha Prasad
Pursuit Evasion With Multiple Pursuers : Capturing A Ground Vehicle On A Road Network With Multiple Drones, Blake Wilson, Shreyas Sundaram, Amritha Prasad
The Summer Undergraduate Research Fellowship (SURF) Symposium
Unmanned Aerial Vehicles (UAV) have many military and civilian applications, one of which is monitoring a given area (such as a road network) for threats. An important question in this application is to determine the latest time to dispatch UAVs for the guaranteed capture of threats attempting to travel through the network. In this work, we consider a pursuit evasion scenario with multiple pursuers (UAVs) trying to catch a single evader (ground vehicle), where information about the evader’s path is provided by ground sensors. In this scenario, we consider the problem of finding the maximum delay with which the pursuers …
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 …
Applying Machine Learning To Computational Chemistry: Can We Predict Molecular Properties Faster Without Compromising Accuracy?, Hanjing Xu, Pradeep Gurunathan, Lyudmila Slipchenko
Applying Machine Learning To Computational Chemistry: Can We Predict Molecular Properties Faster Without Compromising Accuracy?, Hanjing Xu, Pradeep Gurunathan, Lyudmila Slipchenko
The Summer Undergraduate Research Fellowship (SURF) Symposium
Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions using quantum-mechanical formulations. Our group has proposed previously that the effective fragment potential (EFP) method could serve as an efficient alternative to solve this problem. However, one of the computational bottlenecks of the EFP method is obtaining parameters for each molecule/fragment in the system, before the actual EFP simulations can be carried out. Here we present a …