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Articles 781 - 810 of 12156
Full-Text Articles in Entire DC Network
Storm Surge Modeling In The Ai Era: Using Lstm-Based Machine Learning For Enhancing Forecasting Accuracy, Stefanos Giaremis, Noujoud Nader, Clint Dawson, Carola Kaiser, Efstratios Nikidis, Hartmut Kaiser
Storm Surge Modeling In The Ai Era: Using Lstm-Based Machine Learning For Enhancing Forecasting Accuracy, Stefanos Giaremis, Noujoud Nader, Clint Dawson, Carola Kaiser, Efstratios Nikidis, Hartmut Kaiser
Faculty Publications
Physics simulation results of natural processes usually do not fully capture the real world. This is caused for instance by limits in what physical processes are simulated and to what accuracy. In this work we propose and analyze the use of an LSTM-based deep learning network machine learning (ML) architecture for capturing and predicting the behavior of the systemic error for storm tide forecast models with respect to real-world water elevation observations from gauge stations during hurricane events. The overall goal of this work is to predict the systemic error of the physics model and use it to improve the …
Hyperpolarized Magnetic Resonance Imaging, Nuclear Magnetic Resonance Metabolomics, And Artificial Intelligence To Interrogate The Metabolic Evolution Of Glioblastoma, Kang Lin Hsieh, Qing Chen, Travis C. Salzillo, Jian Zhang, Xiaoqian Jiang, Pratip K. Bhattacharya, Shyan Shams
Hyperpolarized Magnetic Resonance Imaging, Nuclear Magnetic Resonance Metabolomics, And Artificial Intelligence To Interrogate The Metabolic Evolution Of Glioblastoma, Kang Lin Hsieh, Qing Chen, Travis C. Salzillo, Jian Zhang, Xiaoqian Jiang, Pratip K. Bhattacharya, Shyan Shams
Faculty Publications
Glioblastoma (GBM) is a malignant Grade VI cancer type with a median survival duration of only 8–16 months. Earlier detection of GBM could enable more effective treatment. Hyperpolarized magnetic resonance spectroscopy (HPMRS) could detect GBM earlier than conventional anatomical MRI in glioblastoma murine models. We further investigated whether artificial intelligence (A.I.) could detect GBM earlier than HPMRS. We developed a deep learning model that combines multiple modalities of cancer data to predict tumor progression, assess treatment effects, and to reconstruct in vivo metabolomic information from ex vivo data. Our model can detect GBM progression two weeks earlier than conventional MRIs …
The Impact Of Lutein-Loaded Poly(Lactic-Coglycolic Acid) Nanoparticles Following Topical Application: An In Vitro And In Vivo Study, Renee T. Carter, Sean Swetledge, Sara Navarro, Chin C. Liu, Nikole Ineck, Andrew C. Lewin, Fabrizio Donnarumma, Ede Bodoki, Rhett W. Stout, Carlos Astete, Jangwook P. Jung, Cristina M. Sabliov
The Impact Of Lutein-Loaded Poly(Lactic-Coglycolic Acid) Nanoparticles Following Topical Application: An In Vitro And In Vivo Study, Renee T. Carter, Sean Swetledge, Sara Navarro, Chin C. Liu, Nikole Ineck, Andrew C. Lewin, Fabrizio Donnarumma, Ede Bodoki, Rhett W. Stout, Carlos Astete, Jangwook P. Jung, Cristina M. Sabliov
Faculty Publications
Antioxidant therapies are of interest in the prevention and management of ocular disorders such as cataracts. Although an active area of interest, topical therapy with antioxidants for the treatment of cataracts is complicated by multiple ocular anatomical barriers, product stability, and solubility. Entrapment and delivery of antioxidants with poly(lactic-co-glycolic acid) nanoparticles is a possible solution to these challenges, however, little is known regarding their effects in vitro or in vivo. Our first aim was to investigate the impact of blank and lutein loaded PLGA nanoparticles on viability and development of reactive oxygen species in lens epithelial cells in vitro. Photo-oxidative …
Evaluation Of An Experimental Kelp Farm's Structural Behavior Using Regression Modelling And Response Amplitude Operators Derived From In Situ Measurements, Zachary Moscicki, M Robinson Swift, Tobias Dewhurst, Michael Macnicoll, David W. Fredriksson, Michael Chambers, Igor Tsukrov
Evaluation Of An Experimental Kelp Farm's Structural Behavior Using Regression Modelling And Response Amplitude Operators Derived From In Situ Measurements, Zachary Moscicki, M Robinson Swift, Tobias Dewhurst, Michael Macnicoll, David W. Fredriksson, Michael Chambers, Igor Tsukrov
Faculty Publications
An experimental kelp farming system for exposed ocean conditions was designed, deployed, planted with kelp and instrumented for evaluation of its dynamic response to ocean waves, tides, and currents. The farm featured a novel "lattice" mooring design and anchor lines and cultivation lines (horizontal lines used as kelp growth substrate) made of fiberglass rods. The farm was deployed at a site in Saco Bay, Maine with 13 m (MLLW) water depth. There the farm was exposed to waves with heights up to 5.9 m. Anchor line tension, tide and wave height time series were gathered and processed into response amplitude …
Evaluation Of An Experimental Kelp Farm's Structural Behavior Using Regression Modelling And Response Amplitude Operators Derived From In Situ Measurements, Zachary Moscicki, M Robinson Swift, Tobias Dewhurst, Michael Macnicoll, David W. Fredriksson, Michael Chambers, Igor Tsukrov
Evaluation Of An Experimental Kelp Farm's Structural Behavior Using Regression Modelling And Response Amplitude Operators Derived From In Situ Measurements, Zachary Moscicki, M Robinson Swift, Tobias Dewhurst, Michael Macnicoll, David W. Fredriksson, Michael Chambers, Igor Tsukrov
Faculty Publications
An experimental kelp farming system for exposed ocean conditions was designed, deployed, planted with kelp and instrumented for evaluation of its dynamic response to ocean waves, tides, and currents. The farm featured a novel "lattice" mooring design and anchor lines and cultivation lines (horizontal lines used as kelp growth substrate) made of fiberglass rods. The farm was deployed at a site in Saco Bay, Maine with 13 m (MLLW) water depth. There the farm was exposed to waves with heights up to 5.9 m. Anchor line tension, tide and wave height time series were gathered and processed into response amplitude …
Review Of Fourth-Order Predictive Modeling And Illustrative Application To A Nuclear Reactor Benchmark. I. Typical High-Order Sensitivity And Uncertainty Analysis, Dan Gabriel Cacuci, Ruixian Fang
Review Of Fourth-Order Predictive Modeling And Illustrative Application To A Nuclear Reactor Benchmark. I. Typical High-Order Sensitivity And Uncertainty Analysis, Dan Gabriel Cacuci, Ruixian Fang
Faculty Publications
This work (in two parts) will review the recently developed predictive modeling methodology called “4th-BERRU-PM” and its applicability to nuclear energy systems as exemplified by an illustrative application to the Polyethylene-Reflected Plutonium (acronym: PERP) OECD/NEA reactor physics benchmark. The acronym 4th-BERRU-PM designates the “Fourth-Order Best-Estimate Results with Reduced Uncertainties Predictive Modeling” methodology, which uses the Maximum Entropy (MaxEnt) principle to incorporate fourth-order experimental and computational information, including fourth (and higher) order sensitivities of computed model responses to model parameters, while yielding best-estimate results with reduced uncertainties for the first fourth-order moments (mean values, covariance, skewness, and kurtosis) of the optimally …
Comparing Gas Composition From Fast Pyrolysis Of Live Foliage Measured In Bench-Scale And Fire-Scale Experiments, David R. Weise, Thomas H. Fletcher, Timothy J. Johnson, Wei Min Hao, Mark Dietenberger, Marko Princevac, Bret W. Butler, Sara S. Mcallister, Joseph J. O'Brien, E Louise Loudermilk, Roger D. Ottmar, Andrew T. Hudak, Akira Kato, Babak Shotorban, Shankar Mahalingham, Tanya L. Myers, Javier Palarea-Albaladejo, Stephen P. Baker
Comparing Gas Composition From Fast Pyrolysis Of Live Foliage Measured In Bench-Scale And Fire-Scale Experiments, David R. Weise, Thomas H. Fletcher, Timothy J. Johnson, Wei Min Hao, Mark Dietenberger, Marko Princevac, Bret W. Butler, Sara S. Mcallister, Joseph J. O'Brien, E Louise Loudermilk, Roger D. Ottmar, Andrew T. Hudak, Akira Kato, Babak Shotorban, Shankar Mahalingham, Tanya L. Myers, Javier Palarea-Albaladejo, Stephen P. Baker
Faculty Publications
Background. Fire models have used pyrolysis data from oxidising and non-oxidising environments for flaming combustion. In wildland fires pyrolysis, flaming and smouldering combustion typically occur in an oxidising environment (the atmosphere). Aims. Using compositional data analysis methods, determine if the composition of pyrolysis gases measured in non-oxidising and ambient (oxidising) atmospheric conditions were similar. Methods. Permanent gases and tars were measured in a fuel-rich (non-oxidising) environment in a flat flame burner (FFB). Permanent and light hydrocarbon gases were measured for the same fuels heated by a fire flame in ambient atmospheric conditions (oxidising environment). Log-ratio balances of the measured gases …
Transient Heat Transfer To Rolling Or Sliding Drops On Inclined Heated Superhydrophobic Surfaces, Joseph Furner, Daniel Maynes, Brian D. Iverson, Julie Crockett
Transient Heat Transfer To Rolling Or Sliding Drops On Inclined Heated Superhydrophobic Surfaces, Joseph Furner, Daniel Maynes, Brian D. Iverson, Julie Crockett
Faculty Publications
The thermal transport to drops that roll or slide down heated superhydrophobic surfaces is explored. High-speed infrared imaging is performed to provide time-resolved measurement of the heat transfer to the drop. Data are obtained for drops moving along smooth hydrophobic and structured superhydrophobic surfaces. Both post and rib style structures with surface solid fractions ranging from 0.06 to 1.0 are considered. The inclination angle of the surfaces was varied from 10 deg to 25 deg, and the drop volume was varied from 12 to 40 µL. The measurements reveal that the drop speed is a strong function of both the …
Modeling Rate Dependent Volume Change In Porous Electrodes In Lithium-Ion Batteries, Taylor R. Garrick, Miguel A. Fernandez, Brian J. Koch, Erin Efimoff, Matthew Jones, Rafid Mollah, Hunter Teel, Xiaoniu Du, Sirivatch Shimpalee, Song-Yul Choe, Venkat R. Subramanian, Jason B. Siegel
Modeling Rate Dependent Volume Change In Porous Electrodes In Lithium-Ion Batteries, Taylor R. Garrick, Miguel A. Fernandez, Brian J. Koch, Erin Efimoff, Matthew Jones, Rafid Mollah, Hunter Teel, Xiaoniu Du, Sirivatch Shimpalee, Song-Yul Choe, Venkat R. Subramanian, Jason B. Siegel
Faculty Publications
Automotive manufacturers are working to improve individual cell, module, and overall pack design by increasing the performance, range, and durability, while reducing cost. One key piece to consider during the design process is the active material volume change, its linkage to the particle, electrode, and cell level volume changes, and the interplay with structural components in the rechargeable energy storage system. As the time from initial design to manufacture of electric vehicles decreases, design work needs to move to the virtual domain; therefore, a need for coupled electrochemical-mechanical models that take into account the active material volume change and the …
Navigating Challenges In Community-Based Research Aimed At Ending The Hiv Epidemic Among Black Womens., J. Richelle Joe, Shan-Estelle Brown, Andrea Dunn
Navigating Challenges In Community-Based Research Aimed At Ending The Hiv Epidemic Among Black Womens., J. Richelle Joe, Shan-Estelle Brown, Andrea Dunn
Faculty Publications
Our interdisciplinary team initiated a community-based participatory research project aimed at dismantling the gendered racism faced by Black women in healthcare settings that makes them vulnerable to HIV and other health conditions. During the data collection phase of the project, we encountered multiple challenges with the recruitment and enrollment of Black women in the study as well as with an influx of fraudulent responses that slowed down the research process. In this article, we discuss our research methodology followed by details of the challenges we faced and the processes we used to navigate those challenges.
Tension–Compression Fatigue Of A Hybrid Polymer-Matrix/Ceramic-Matrix Composite At Elevated Temperature, Marina B. Ruggles-Wrenn, Joshua Schmidt
Tension–Compression Fatigue Of A Hybrid Polymer-Matrix/Ceramic-Matrix Composite At Elevated Temperature, Marina B. Ruggles-Wrenn, Joshua Schmidt
Faculty Publications
Fully reversed tension–compression fatigue of a hybrid material comprising polymer matrix composite (PMC) co-cured with a ceramic matrix composite (CMC) was investigated. The PMC portion had a polyimide matrix reinforced with 15 plies of carbon fibers woven in an eight-harness satin weave (8HSW). The CMC portion had three plies of a quartz-fiber 8HSW fabric in a zirconia-based ceramic matrix. The hybrid PMC/CMC was developed for use in aerospace thermal protection systems (TPS). Hence, the experimental setup aimed to simulate the TPS service environment—the CMC side was kept at 329 °C, whereas the PMC side was open to laboratory air. Compression …
Impact Of Aureobasidium Species Strain Improvement On The Production Of The Polysaccharide Pullulan, Thomas P. West
Impact Of Aureobasidium Species Strain Improvement On The Production Of The Polysaccharide Pullulan, Thomas P. West
Faculty Publications
This review explores the production of the fungal polysaccharide pullulan by mutants and natural isolates of Aureobasidium species using strain improvement. Pullulan is a neutral polysaccharide gum whose structure is a maltotriose-containing glucan. This polysaccharide gum has applications in the fields of food, pharmaceuticals, biomedical and wastewater treatment. The strain improvement of Aureobasidium species has focused on the pullulan production process, including the isolation of strains exhibiting reduced pigmentation, polysaccharide overproduction, the production of pullulan with variable molecular weight, and increased osmotolerant strains promoting pullulan production at high carbon source concentrations and pullulan production on hemicellulosic substrates. The majority of …
Advances In Electrocatalytic Dehydrogenation Of Ethylamine To Acetonitrile, Yanlin Zhu, Dezhen Wu, Jinyao Tang, Dakota Braaten, Bin Liu, Zhenmeng Peng
Advances In Electrocatalytic Dehydrogenation Of Ethylamine To Acetonitrile, Yanlin Zhu, Dezhen Wu, Jinyao Tang, Dakota Braaten, Bin Liu, Zhenmeng Peng
Faculty Publications
The electrocatalytic dehydrogenation of ethylamine (EDH), owing to its high hydrogen content, holds broad prospects in electrochemical hydrogen (H2) production, H2 storage, and addressing energy issues, thus deserving wide attention. In this feature article, we first summarized the fundamentals of thermocatalytic and electrocatalytic EDH and reviewed the recent state-of-the-art advances in catalyst research, specifically platinum group metal (PGM) catalysts and non-PGM catalysts. We systematically discussed the potential applications of electrocatalytic EDH in energy storage and conversion. Finally, we provide our perspective on the key challenges and future developments in this field. We believe this feature article will offer helpful guidance …
Damage Evolution And Ductile Fracture Of Commercially-Pure Titanium Sheets Subjected To Simple Tension And Cyclic Bending Under Tension, Nicholas Pitkin, Philip Noell, David T. Fullwood, Marko Knezevic
Damage Evolution And Ductile Fracture Of Commercially-Pure Titanium Sheets Subjected To Simple Tension And Cyclic Bending Under Tension, Nicholas Pitkin, Philip Noell, David T. Fullwood, Marko Knezevic
Faculty Publications
This paper describes a study into the evolution of damage in commercial-purity titanium (CP–Ti) sheets subjected to cyclic bending under tension (CBT) and uniaxial tension (simple tension, ST). Sections were taken from sheets that were strained to various levels under both methods and were imaged using X-ray computed tomography (XCT) to reveal insights into the size, density, and distribution of microvoids in the sheets. Digital image correlation (DIC) was also used to observe the surface strain of CBT and ST sheets during testing. These results showed that elongation to failure (ETF) for CBT deformation is about 2.5× higher than for …
Damage Evolution And Ductile Fracture Of Commercially-Pure Titanium Sheets Subjected To Simple Tension And Cyclic Bending Under Tension, Nicholas Pitkin, Philip Noell, David T. Fullwood, Marko Knezevic
Damage Evolution And Ductile Fracture Of Commercially-Pure Titanium Sheets Subjected To Simple Tension And Cyclic Bending Under Tension, Nicholas Pitkin, Philip Noell, David T. Fullwood, Marko Knezevic
Faculty Publications
This paper describes a study into the evolution of damage in commercial-purity titanium (CP–Ti) sheets subjected to cyclic bending under tension (CBT) and uniaxial tension (simple tension, ST). Sections were taken from sheets that were strained to various levels under both methods and were imaged using X-ray computed tomography (XCT) to reveal insights into the size, density, and distribution of microvoids in the sheets. Digital image correlation (DIC) was also used to observe the surface strain of CBT and ST sheets during testing. These results showed that elongation to failure (ETF) for CBT deformation is about 2.5× higher than for …
Value Creation In A Pedagogically-Focused Faculty Online Learning Community, Fred Goldberg, Edward Price, Mo Basir, Lawrence Escalada, Steve Maier, Steven Sahyun, Tamara D. Snyder, Liang Zeng
Value Creation In A Pedagogically-Focused Faculty Online Learning Community, Fred Goldberg, Edward Price, Mo Basir, Lawrence Escalada, Steve Maier, Steven Sahyun, Tamara D. Snyder, Liang Zeng
Faculty Publications
Faculty online learning communities (FOLCs) can help faculty effectively adopt and persist in using research-based curricula. This paper documents faculty perspectives on the value they gained from participating in a multi-year FOLC designed to help them implement an inquiry-based physical science curriculum. Personal value narratives were collected from 11 volunteer FOLC participants. In the narratives, participants responded to prompts regarding their initial reasons for participation, activities they engaged in, and values they gained, as well as how participation impacted their profession, social connections, professional practice, and ability to influence their world as teachers. Qualitative analysis shows that the values faculty …
Effect Of Micellar Morphology On The Temperature-Induced Structural Evolution Of Abc Polypeptoid Triblock Terpolymers Into Two-Compartment Hydrogel Network, Naisheng Jiang, Tianyi Yu, Meng Zhang, Bailee N. Barrett, Haofeng Sun, Jun Wang, Ying Luo, Garrett L. Sternhagen, Sunting Xuan, Guangcui Yuan, Elizabeth G. Kelley, Shuo Qian, Peter V. Bonnesen, Kunlun Hong, Dongcui Li, Donghui Zhang
Effect Of Micellar Morphology On The Temperature-Induced Structural Evolution Of Abc Polypeptoid Triblock Terpolymers Into Two-Compartment Hydrogel Network, Naisheng Jiang, Tianyi Yu, Meng Zhang, Bailee N. Barrett, Haofeng Sun, Jun Wang, Ying Luo, Garrett L. Sternhagen, Sunting Xuan, Guangcui Yuan, Elizabeth G. Kelley, Shuo Qian, Peter V. Bonnesen, Kunlun Hong, Dongcui Li, Donghui Zhang
Faculty Publications
We investigated the temperature-dependent structural evolution of thermoreversible triblock terpolypeptoid hydrogels, namely poly(N-allyl glycine)-b-poly(N-methyl glycine)-b-poly(N-decyl glycine) (AMD), using small-angle neutron scattering (SANS) with contrast matching in conjunction with X-ray scattering and cryogenic transmission electron microscopy (cryo-TEM) techniques. At room temperature, A100M101D10 triblock terpolypeptoids self-assemble into core-corona-type spherical micelles in aqueous solution. Upon heating above the critical gelation temperature (Tgel), SANS analysis revealed the formation of a two-compartment hydrogel network comprising distinct micellar cores composed of dehydrated A blocks and hydrophobic D blocks. At T ≳ Tgel, the temperature-dependent dehydration of A block further leads to the gradual rearrangement of both …
Effect Of Local Chain Stiffness On Oligomer Crystallization From A Melt, Pierre Kawak, Christopher Akiki, Douglas R. Tree
Effect Of Local Chain Stiffness On Oligomer Crystallization From A Melt, Pierre Kawak, Christopher Akiki, Douglas R. Tree
Faculty Publications
While the process by which a polymer crystal nucleates from the melt has been extensively studied via molecular simulation, differences in polymer models and simulated crystallization conditions have led to seemingly contradictory results. We make steps to resolve this controversy by computing low-temperature phase diagrams of oligomer melts using Wang-Landau Monte Carlo simulations. Two qualitatively different crystallization mechanisms are possible depending on the local bending stiffness potential. Polymers with a discrete bending potential crystallize via a single-step mechanism, whereas polymers with a continuous bending potential can crystallize via a two-step mechanism that includes an intermediate nematic phase. Other model differences …
The Radiative And Geometric Properties Of Melting First-Year Landfast Sea Ice In The Arctic, Nathan J. M. Laxague, Christopher J. Zappa, Andrew R. Mahoney, John Goodwin, Cyrus Harris, Robert E. Schaeffer, Roswell Schaeffer, Sarah Betcher, Donna D W Hauser, Carson R. Witte, Jessica M. Lindsay, Ajit Subramaniam, Kate E. Turner, Alex Whiting
The Radiative And Geometric Properties Of Melting First-Year Landfast Sea Ice In The Arctic, Nathan J. M. Laxague, Christopher J. Zappa, Andrew R. Mahoney, John Goodwin, Cyrus Harris, Robert E. Schaeffer, Roswell Schaeffer, Sarah Betcher, Donna D W Hauser, Carson R. Witte, Jessica M. Lindsay, Ajit Subramaniam, Kate E. Turner, Alex Whiting
Faculty Publications
In polar regions, sea ice is a crucial mediator of the interaction between Earth's atmosphere and oceans. Its formation and breakup is intimately connected with large-scale climatic processes, local weather patterns, and the use of sea ice in coastal Arctic regions by Indigenous people. In order to investigate the physical phenomena at the heart of this process, a set of targeted, intensive observations were made over spring sea ice melt and breakup in Kotzebue Sound, Alaska. These observations were planned and executed through a collaborative effort in which an Indigenous Elder advisory council from Kotzebue and scientists participated in co-production …
The Role Of Biological Plasticity In Model-Based Translational Research, Jessica A. Bolker
The Role Of Biological Plasticity In Model-Based Translational Research, Jessica A. Bolker
Faculty Publications
Reports of low replicability and translatability of biomedical research have called the value of animal models into question. The problems are real, but abandoning animal research is not the solution. Rather, improving the translatability of model-based research requires attention to relevant differences between humans and models, and to attributes of the models themselves that are essential to both robust science and effective translation. One is biological plasticity, the responsiveness of individual organisms to complex and variable environments. Though under-represented in model systems (for both historical and practical reasons), plasticity is central to human biology. While there are good reasons to …
Six Connotations Of Sustainability In Civil And Construction Engineering: A Corpus Linguistics Study, Xiaomei Wang, Andrew South, Brett James Hashimoto, Clifton Farnsworth
Six Connotations Of Sustainability In Civil And Construction Engineering: A Corpus Linguistics Study, Xiaomei Wang, Andrew South, Brett James Hashimoto, Clifton Farnsworth
Faculty Publications
This research explores the historic use of the concept of sustainability in civil engineering academic literature and identifies its conceptual evolution and connotative treatment over the last 40 years. We find that academic research addressing sustainability is exponentially increasing and that the focus on sustainability is enlarging from a primarily environmental perspective to include more social elements. Additionally, we propose a set of six connotations of sustainability: assessment, progress, permanence, abstractness, multidimensional, and intersectional. These connotations provide conceptual clarity for academics and practitioners in better-defining sustainability objectives and measuring outcomes. These connotations also promote more efficient collaboration with other necessary …
A Model-Based Reverse System Engineering Methodology For Analyzing Complex Biological Systems With A Case Study In Glycolysis, Gerald L. Fudge, Emily Brown Reeves
A Model-Based Reverse System Engineering Methodology For Analyzing Complex Biological Systems With A Case Study In Glycolysis, Gerald L. Fudge, Emily Brown Reeves
Faculty Publications
We propose a model-based reverse systems engineering (MBRSE) methodology for biological systems that relies on requirements analysis in conjunction with model-based systems engineering (MBSE). The goal of this methodology is to better understand complex multiscale biological systems, discover knowledge gaps, and make testable predictions. The similarities between human-engineered and biological systems motivate this approach. Furthermore, traditional reductionist paradigms in biology have proven insufficient for understanding and accurately predicting complex biological systems, as opposed to systems engineering approaches that have proven effective in supporting the design and analysis of complex engineered systems spanning multiple spatiotemporal scales. We employ our MBRSE methodology …
Computational Design Of An Electro-Organocatalyst For Conversion Of Co2 Into Long Chain Aldehydes, Foroogh Khezeli, Craig Plaisance
Computational Design Of An Electro-Organocatalyst For Conversion Of Co2 Into Long Chain Aldehydes, Foroogh Khezeli, Craig Plaisance
Faculty Publications
Density functional theory calculations employing a hybrid implicit/explicit solvation method were used to demonstrate that an electro-organocatalyst designed in our previous work for reducing CO2 to formaldehyde could also be capable of coupling formaldehyde to form long chain aldehydes. The catalytic activity is enabled by an electron-rich vicinal enediamine (>N-C═C-N<) backbone that activates formaldehyde by reversing the polarity on the carbon atom, enabling it to act as a nucleophile in the subsequent aldol addition step. The catalyst then enables reductive dehydroxylation of the aldol addition product by facilitating outer-sphere electron transfer. The optimal pH as well as the limiting potential and formaldehyde concentration are identified and related to the kinetic balance between several rate limiting steps. Finally, the optimal conditions for coupling with the CO2 reduction cycle are discussed, demonstrating that the electro-organocatalyst is capable of efficiently converting CO2 into aldehyde products with a turnover frequency (per carbon atom) on the order of 0.1-1 s-1
Unveiling Competitive Adsorption In Tio2 Photocatalysis Through Machine-Learning-Accelerated Molecular Dynamics, Dft, And Experimental Methods, Omar Allam, Mostafa Maghsoodi, Seung Soon Jang, Samuel D. Snow
Unveiling Competitive Adsorption In Tio2 Photocatalysis Through Machine-Learning-Accelerated Molecular Dynamics, Dft, And Experimental Methods, Omar Allam, Mostafa Maghsoodi, Seung Soon Jang, Samuel D. Snow
Faculty Publications
The efficient harnessing of solar power for water treatment via photocatalytic processes has long been constrained by the challenge of understanding and optimizing the interactions at the photocatalyst surface, particularly in the presence of nontarget cosolutes. The adsorption of these cosolutes, such as natural organic matter, onto photocatalysts can inhibit the degradation of pollutants, drastically decreasing the photocatalytic efficiency. In the present work, computational methods are employed to predict the inhibitory action of a suite of small organic molecules during TiO2 photocatalytic degradation of para-chlorobenzoic acid (pCBA). Specifically, tryptophan, coniferyl alcohol, succinic acid, gallic acid, and trimesic acid were selected …
Entanglement From Rotating Black Holes In Thermal Baths, Ivan Agullo, Anthony J. Brady, Adrià Delhom, Dimitrios Kranas
Entanglement From Rotating Black Holes In Thermal Baths, Ivan Agullo, Anthony J. Brady, Adrià Delhom, Dimitrios Kranas
Faculty Publications
We extend previous efforts to quantify the entanglement generated in Hawking's evaporation process by including rotation and thermal environments (e.g. the cosmic microwave background). Both extensions are needed to describe real black holes in our Universe. Leveraging techniques from Gaussian quantum information, we find that the black hole's ergoregion is an active source of quantum entanglement and that thermal environments drastically degrade entanglement generation. Our predictions are suitable to be tested in the lab using analog platforms and also provide tools to assess the fate of quantum information for black holes in more generic settings.
Blast Wave Simulator For Laminated Glass Panels Experimental Evaluation, Mahmoud T. Nawar, Ayman El-Zohairy, Alaa El-Sisi, Hani Salim
Blast Wave Simulator For Laminated Glass Panels Experimental Evaluation, Mahmoud T. Nawar, Ayman El-Zohairy, Alaa El-Sisi, Hani Salim
Faculty Publications
The study of blast loads on structures is important due to the potential of significant consequences in various scenarios. From terrorist attacks to industrial accidents, comprehending how structures respond to blast waves is critical for ensuring public safety and designing resilient structures. Studying these effects typically involves two main methods: free-field tests with live explosives and shock tube tests. Although shock tube testing offers certain advantages, both approaches are costly and demand significant space. This research aims to develop a cost-effective and straightforward technique for generating stress waves that closely replicate the progressive and spatial characteristics of free-field or shock …
Ready, Set, Grow: From Micelles To Giant Vesicles Via Biocatalytic Activation, Nicholas P. Bair, Qinyu Zhu, Bryon A. Staynings, Douglas R. Tree, Walter F. Paxton
Ready, Set, Grow: From Micelles To Giant Vesicles Via Biocatalytic Activation, Nicholas P. Bair, Qinyu Zhu, Bryon A. Staynings, Douglas R. Tree, Walter F. Paxton
Faculty Publications
Controlling physicochemical processes that drive changes in supramolecular aggregates is an important objective toward creating artificial soft micro- and nanomachines. Previous research explored the morphology control of membrane-based materials subjected to externally imposed chemical stimuli. Here, we modulate the microscale morphology of pH-responsive assemblies by using biocatalysis to internally generate changes in global pH. Catalytic reactions offer flexibility in the mechanism and rate at which stimuli are introduced to responsive assemblies, ultimately enabling precision and control over size and morphology. We observed, by dynamic light scattering and fluorescence microscopy, substantial microscale differences between assemblies subjected to manually titrated pH changes …
Finite Element Analysis And Optimization Of The Rotational Stiffness Of Semi-Rigid Base Connection Under Simultaneous Moment And Tension, Mahmoud T. Nawar, Ayman El-Zohairy, Ahmed G. Alaaser, Osman Hamdy
Finite Element Analysis And Optimization Of The Rotational Stiffness Of Semi-Rigid Base Connection Under Simultaneous Moment And Tension, Mahmoud T. Nawar, Ayman El-Zohairy, Ahmed G. Alaaser, Osman Hamdy
Faculty Publications
The base connection is flexible, not fully pinned/fixed, implying a nonlinear moment rotation relationship. This deviates from a linear response, where rotation is not directly proportional to the applied moment. Numerical investigations using the commercial software ABAQUS were conducted to analyze the steel base plate connections. The finite element (FE) models were verified against previous experimental results. Moreover, numerical findings of a comprehensive parametric investigation were conducted. The studied connections were examined with different configurations, including variations in the diameter, spacing, and number of the anchor bolts; the thickness of the base plate; and the applied axial force. The current …
Hydrogen Adsorption On Ordered And Disordered Pt-Fe And Pt-Co Alloys, Andrew Okafor, William A. Shelton, Ye Xu
Hydrogen Adsorption On Ordered And Disordered Pt-Fe And Pt-Co Alloys, Andrew Okafor, William A. Shelton, Ye Xu
Faculty Publications
The bulk properties and surface chemical reactivity of compositionally disordered Pt-Fe and Pt-Co alloys in the fcc A1 phase have been investigated theoretically in comparison to the ordered alloys of the same compositions. The results are analyzed together with our previously reported findings for Pt-Ni. Nonlinear variation is observed in lattice constant, d band center, magnetic moment, and hydrogen adsorption energy across the composition range (0-100 atomic % of Pt, xPt). The Pt 5d states are strongly perturbed by the 3d states of the base metals, leading to notable density of states above the Fermi level and residual magnetic moments …
Empowering Capacitive Devices: Harnessing Transfer Learning For Enhanced Data-Driven Optimization, Teslim Olayiwola, Revati Kumar, Jose A. Romagnoli
Empowering Capacitive Devices: Harnessing Transfer Learning For Enhanced Data-Driven Optimization, Teslim Olayiwola, Revati Kumar, Jose A. Romagnoli
Faculty Publications
Developing data-driven models has found successful applications in engineering tasks, such as material design, process modeling, and process monitoring. In capacitive devices like deionization and supercapacitors, there exists potential for applying this data-driven machine learning (ML) model in optimizing its potential use in energy-efficient separations or energy generation. However, these models are faced with limited datasets, and even in large quantities, the datasets are incomplete, limiting their potential use for successful data-driven modeling. Here, the success of transfer learning in resolving the challenges with limited datasets was exploited. A two-step data-driven ML modeling framework named ImputeNet involving training with ML-imputed …