Physical Sciences and Mathematics Commons^™

The Role Of Catalytic Residue PKA On The Hydrolysis/Transglycosylation Partition In Family 3 Β-Glucosidases, Inacrist Geronimo, Christina M. Payne, Mats Sandgren

Chemical and Materials Engineering Faculty Publications

β-Glucosidases (βgls) primarily catalyze the hydrolysis of the terminal glycosidic bond at the non-reducing end of β-glucosides, although glycosidic bond synthesis (called transglycosylation) can also occur in the presence of another acceptor. In the final reaction step, the glucose product or another substrate competes with water for transfer to the glycosyl-enzyme intermediate. The factors governing the balance between the two pathways are not fully known; however, the involvement of ionizable residues in binding and catalysis suggests that their pK_a may play a role. Through constant pH molecular dynamics simulations of a glycoside hydrolase Family 3 (GH3) βgl, we …

Layer-By-Layer Assembled Membranes With Immobilized Porins, Sebastián Hernández, Cassandra Porter, Xinyi Zhang, Yinan Wei, Dibakar Bhattacharyya

Chemical and Materials Engineering Faculty Publications

New and advanced opportunities are arising for the synthesis and functionalization of membranes with selective separation, reactivity, and stimuli-responsive behavior. One such advancement is the integration of bio-based channels in membrane technologies. By a layer-by-layer (LbL) assembly of polyelectrolytes, outer membrane protein F trimers (OmpF) or “porins” from Escherichia coli with central pores ∼2 nm in diameter at their opening and ∼0.7 × 1.1 nm at their constricted region are immobilized within the pores of poly(vinylidene fluoride) microfiltration membranes, in contrast to traditional ruptured lipid bilayer or vesicle processes. These OmpF-membranes demonstrate selective rejection of non-charged organics over ionic solutes, …

Synergistic Interactions Of H2 And N2 With Molten Gallium In The Presence Of Plasma, Maria L. Carreon, Daniel F. Jaramillo-Cabanzo, Indira Chaudhuri, Madhu Menon, Mahendra K. Sunkara

Physics and Astronomy Faculty Publications

The present study examines the interaction of hydrogen and nitrogen plasmas with gallium in an effort to gain insights into the mechanisms behind the synergetic effect of plasma and a catalytic metal. Absorption/desorption experiments were performed, accompanied by theoretical-computational calculations. Experiments were carried out in a plasma-enhanced, Ga-packed, batch reactor and entailed monitoring the change in pressure at different temperatures. The results indicated a rapid adsorption/dissolution of the gas into the molten metal when gallium was exposed to plasma, even at a low temperature of 100 °C. The experimental observations, when hydrogen was used, indicate that gallium acts as a …

Synthesis And Characterization Of Thermoresponsive Hydrogels Based On N-Isopropylacrylamide Crosslinked With 4,4′-Dihydroxybiphenyl Diacrylate, Shuo Tang, Martha Floy, Rohit Bhandari, Manjula Sunkara, Andrew J. Morris, Thomas D. Dziubla, J. Zach Hilt

Chemical and Materials Engineering Faculty Publications

A novel crosslinker [4,4′-dihydroxybiphenyl diacrylate (44BDA)] was developed, and a series of temperature-responsive hydrogels were synthesized through free radical polymerization of N-isopropylacrylamide (NIPAAm) with 44BDA. The temperature-responsive behavior of the resulting gels was characterized by swelling studies, and the lower critical solution temperature (LCST) of the hydrogels was characterized through differential scanning calorimetry. Increased content of 44BDA led to a decreased swelling ratio and shifted the LCST to lower temperatures. These novel hydrogels also displayed resiliency through multiple swelling–deswelling cycles, and their temperature responsiveness was reversible. The successful synthesis of NIPAAm-based hydrogels crosslinked with 44BDA has led to a …

Three-Dimensional Vapor Intrusion Modeling Approach That Combines Wind And Stack Effects On Indoor, Atmospheric, And Subsurface Domains, Elham Shirazi, Kelly G. Pennell

Civil Engineering Faculty Publications

Vapor intrusion (IV) exposure risks are difficult to characterize due to the role of atmospheric, building and subsurface processes. This study presents a three-dimensional VI model that extends the common subsurface fate and transport equations to incorporate wind and stack effects on indoor air pressure, building air exchange rate (AER) and indoor contaminant concentration to improve VI exposure risk estimates. The model incorporates three modeling programs: (1) COMSOL Multiphysics to model subsurface fate and transport processes, (2) CFD0 to model atmospheric air flow around the building, and (3) CONTAM to model indoor air quality. The combined VI model predicts AER …

Load Model Verification, Validation And Calibration Framework By Statistical Analysis On Field Data, Xiangqing Jiao, Yuan Liao, Thai Nguyen

Electrical and Computer Engineering Faculty Publications

Accurate load models are critical for power system analysis and operation. A large amount of research work has been done on load modeling. Most of the existing research focuses on developing load models, while little has been done on developing formal load model verification and validation (V&V) methodologies or procedures. Most of the existing load model validation is based on qualitative rather than quantitative analysis. In addition, not all aspects of model V&V problem have been addressed by the existing approaches. To complement the existing methods, this paper proposes a novel load model verification and validation framework that can systematically …

Universality Of Local Dissipation Scales In Turbulent Boundary Layer Flows With And Without Free-Stream Turbulence, Sabah F. H. Alhamdi, Sean C. C. Bailey

Mechanical Engineering Faculty Publications

Measurements of the small-scale dissipation statistics of turbulent boundary layer flows with and without free-stream turbulence are reported for Re_τ ≈ 1000 (Re_θ ≈ 2000). The scaling of the dissipation scale distribution is examined in these two boundary conditions. Results demonstrated that the local large-scale Reynolds number based on the measured longitudinal integral length scale fails to properly normalize the dissipation scale distribution near the wall in these two free-stream conditions due to the imperfect characterization of the upper bound of the inertial cascade by the integral length scale. A surrogate found from turbulent kinetic energy and …

Unmanned Aerial Systems For Monitoring Trace Tropospheric Gases, Travis J. Schuyler, Marcelo I. Guzman

Chemistry Faculty Publications

The emission of greenhouse gases (GHGs) has changed the composition of the atmosphere during the Anthropocene. Accurately documenting the sources and magnitude of GHGs emission is an important undertaking for discriminating the contributions of different processes to radiative forcing. Currently there is no mobile platform that is able to quantify trace gases at altitudes(UASs) can be deployed on-site in minutes and can support the payloads necessary to quantify trace gases. Therefore, current efforts combine the use of UASs available on the civilian market with inexpensively designed analytical systems for monitoring atmospheric trace gases. In this context, this perspective introduces the …

Resource Efficient Design Of Quantum Circuits For Quantum Algorithms, Himanshu Thapliyal

Commonwealth Computational Summit

No abstract provided.

Additional Data Via Autonomous Systems To Supplement Traditional Sparse Sources For Weather Forecasting And Atmospheric Science, Suzanne Weaver Smith

Commonwealth Computational Summit

No abstract provided.

Integrative Computational Modeling For Developing Means To Manipulate Biological Cells And For Solving Complex Engineering Problems, Yu Zhao, Guigen Zhang

Commonwealth Computational Summit

A brief discussion on reductive vs integrative investigation

A case study: how integrative computational modeling helps advance the understanding and application of dielectrophoresis (DEP) in various situations

Other applications in advancing the design and development of nanopore, medical devices, novel materials, actuation devices, and coupled spectroscopic techniques, etc.

Parallelization Of A Three-Dimensional Full Multigrid Algorithm To Simulate Tumor Growth, Dylan Goodin, Chin F. Ng, Hermann B. Frieboes

Commonwealth Computational Summit

We present the performance gains of an openMP implementation of a fully adaptive nonlinear full multigrid (FMG) algorithm to simulate three-dimensional multispecies desmoplastic tumor growth on computer systems of varying processing capabilities. The FMG algorithm is applied to solve a recently published thermodynamic mixture model that uses a diffuse interface approach with fourth-order reaction-advection-diffusion PDEs (Cahn-Hilliard-type equations) that are coupled, nonlinear, and numerically stiff. The model includes multiple cell species and extracellular matrix (ECM), with adhesive and elastic energy contributions in chemical potential terms, as well as including blood and lymphatic vessels represented as continuous vasculatures. Advection-reaction-diffusion PDEs are employed …

The Effect Of Inlet Pulsations On Primary Atomization Of Liquid Jets, Kyle Windland, Prashant Khare

Commonwealth Computational Summit

Objectives

• Elucidate the physics underlying the primary atomization of liquid jets.
• Investigate the effect of inlet pulsations on the atomization process.
• Identify the reliability of numerical predictions using uncertainty quantification techniques (UQ) and sensitivity analyses.

Computational Materials Characterization, Discovery, And Design With High Performance Computing, Qunfei Zhou, Xiaotao Liu, Tyler Maxwell, Thomas John Balk, Matthew J. Beck

Commonwealth Computational Summit

No abstract provided.

Integrative Computational Modeling For Developing Means To Manipulate Biological Cells And For Solving Complex Engineering Problems, Yu Zhao, Guigen Zhang

Commonwealth Computational Summit

Computational modeling has become more widely used to guide the design of microfluidic devices for manipulating cells using Dielectrophoresis (DEP), and devise novel means for advancing the study of cellular science and engineering. Conventionally, cells are treated as volumeless points in the system, which allows study of the movement of groups of particles under the effect of field. However, this approach often neglects the distortion effect of particle on external field, as well as interactions among particles. Moreover, it ignores the complex inner structures of cell, which are the causes of distinctive cell behavior. To more accurately model the behavior …

High-Fidelity Simulations Of Water Jet In Air Crossflow, Austin Johnston, Prashant Khare

Commonwealth Computational Summit

Objectives

• Investigate detailed physics underlying liquid jets in crossflow configurations applicable to various applications such as, gas-turbine, scramjet, and afterburner fuel injection.
• Develop models to predict the statistical behaviors of resulting droplets.

Investigation Of Photo-Responsive Titania Surfaces, Evan Hyden, Matthew J. Beck

Commonwealth Computational Summit

Titania (TiO₂) is an oxide commonly used for photocatalysis. This proclivity to form free radicals when exposed to light has also prompted interest in applying porous TiO₂ as a reactive/responsive membrane. Surfaces of both main polymorphs of TiO₂ (especially rutile {110} and anatase {101}) have been shown to be stable and photo-active.

Polyacrylic acid (PAA) is a molecule of interest as changes in pH can cause the molecule to contract or expand, due to changes in the charge distribution relating to the carboxyl group. Due to TiO₂’s ability to generate photocarriers, we hypothesize that …

Using Explainability For Constrained Matrix Factorization, Behnoush Abdollahi, Olfa Nasraoui

Commonwealth Computational Summit

Explainable Model

• Black Box (opaque) predictors such as Deep learning and Matrix Factorization are accurate,
• ... but lack interpretability and ability to give explanations.
• White Box models such as rules and decision trees are interpretable (explainable),
• ... but lack accuracy.

Catalytic Oxidation And Depolymerization Of Lignin In Aqueous Ionic Liquid, Lalitendu Das, Siquan Xu, Jian Shi

Biosystems and Agricultural Engineering Faculty Publications

Lignin is an integral part of the plant cell wall, which provides rigidity to plants, also contributes to the recalcitrance of the lignocellulosic biomass to biochemical and biological deconstruction. Lignin is a promising renewable feedstock for aromatic chemicals; however, an efficient and economic lignin depolymerization method needs to be developed to enable the conversion. In this study, we investigated the depolymerization of alkaline lignin in aqueous 1-ethyl-3-methylimidazolium acetate [C₂C₁Im][OAc] under oxidizing conditions. Seven different transition metal catalysts were screened in presence of H₂O₂ as oxidizing agent in a batch reactor. CoCl₂ and …

Reducing Equifinality Using Isotopes In A Process-Based Stream Nitrogen Model Highlights The Flux Of Algal Nitrogen From Agricultural Streams, William I. Ford, James F. Fox, Erik Pollock

Biosystems and Agricultural Engineering Faculty Publications

The fate of bioavailable nitrogen species transported through agricultural landscapes remains highly uncertain given complexities of measuring fluxes impacting the fluvial N cycle. We present and test a new numerical model named Technology for Removable Annual Nitrogen in Streams For Ecosystem Restoration (TRANSFER), which aims to reduce model uncertainty due to erroneous parameterization, i.e., equifinality, in stream nitrogen cycle assessment and quantify the significance of transient and permanent removal pathways. TRANSFER couples nitrogen elemental and stable isotope mass‐balance equations with existing hydrologic, hydraulic, sediment transport, algal biomass, and sediment organic …

Enhancements In Mass Transfer For Carbon Capture Solvents Part I: Homogeneous Catalyst, Leland R. Widger, Moushumi Sarma, Jonathan J. Bryant, David S. Mannel, Jesse G. Thompson, Cameron A. Lippert, Kunlei Liu

Center for Applied Energy Research Faculty and Staff Publications

The novel small molecule carbonic anhydrase (CA) mimic [Co^III(Salphen-COO⁻)Cl]HNEt₃ (1), was synthesized as an additive for increasing CO₂ absorption rates in amine-based post-combustion carbon capture processes (CCS), and its efficacy was verified. 1 was designed for use in a kinetically slow but thermally stable blended solvent, containing the primary amines 1-amino-2-propanol (A2P) and 2-amino-2-methyl-1-propanol (AMP). Together, the A2P/AMP solvent and 1 reduce the overall energy penalty associated with CO₂ capture from coal-derived flue gas, relative to the baseline solvent MEA. 1 is also effective at increasing absorption kinetics of kinetically fast solvents, such …

Suppression Of Magnetism In Ba5Alir2O11: Interplay Of Hund's Coupling, Molecular Orbitals, And Spin-Orbit Interaction, Sergey V. Streltsov, Gang Cao, Daniel I. Khomskii

Center for Advanced Materials Faculty Publications

The electronic and magnetic properties of Ba₅AlIr₂O₁₁ containing Ir-Ir dimers are investigated using the generalized gradient approximation (GGA) and GGA + spin-orbit coupling (SOC) calculations. We found that the strong suppression of the magnetic moment in this compound recently found by Terzic et al. [Phys. Rev. B 91, 235147 (2015)] is not due to charge ordering but is related to the joint effect of the spin-orbit interaction and strong covalency, resulting in the formation of metal-metal bonds. They conspire and act against the intraatomic Hund's rule exchange interaction to reduce total magnetic moment of the …

Real-Time Sensing Of Single-Ligand Delivery With Nanoaperture-Integrated Microfluidic Devices, W. Elliott Martin, Ning Ge, Bernadeta R. Srijanto, Emily Furnish, C. Patrick Collier, Christine A. Trinkle, Christopher I. Richards

Chemistry Faculty Publications

The measurement of biological events on the surface of live cells at the single-molecule level is complicated by several factors including high protein densities that are incompatible with single-molecule imaging, cellular autofluorescence, and protein mobility on the cell surface. Here, we fabricated a device composed of an array of nanoscale apertures coupled with a microfluidic delivery system to quantify single-ligand interactions with proteins on the cell surface. We cultured live cells directly on the device and isolated individual epidermal growth factor receptors (EGFRs) in the apertures while delivering fluorescently labeled epidermal growth factor. We observed single ligands binding to EGFRs, …

Band Offsets At The Interface Between Crystalline And Amorphous Silicon From First Principles, Karol Jarolimek, E. Hazrati, R. A. De Groot, D. A. De Wijs

Center for Applied Energy Research Faculty and Staff Publications

The band offsets between crystalline and hydrogenated amorphous silicon (a−Si∶H) are key parameters governing the charge transport in modern silicon heterojunction solar cells. They are an important input for macroscopic simulators that are used to further optimize the solar cell. Past experimental studies, using x-ray photoelectron spectroscopy (XPS) and capacitance-voltage measurements, have yielded conflicting results on the band offset. Here, we present a computational study on the band offsets. It is based on atomistic models and density-functional theory (DFT). The amorphous part of the interface is obtained by relatively long DFT first-principles molecular-dynamics runs at an elevated temperature …

Multiple Attributes Decision Fusion For Wireless Sensor Networks Based On Intuitionistic Fuzzy Set, Zhenjiang Zhang, Ziqi Hao, Sherali Zeadally, Jing Zhang, Bowen Han, Han-Chieh Chao

Information Science Faculty Publications

Decision fusion is an important issue in wireless sensor networks (WSN), and intuitionistic fuzzy set (IFS) is a novel method for dealing with uncertain data. We propose a multi-attribute decision fusion model based on IFS, which includes two aspects: data distribution-based IFS construction algorithm (DDBIFCA) and the category similarity weight-based TOPSIS intuitionistic fuzzy decision algorithm (CSWBT-IFS). The DDBIFCA is an IFS construction algorithm that transforms the original attribute values into intuitionistic fuzzy measures, and the CSWBT-IFS is an intuitionistic fuzzy aggregation algorithm improved by the traditional TOPSIS algorithm, which combines intuitionistic fuzzy values of different attributes and obtains a final …

Solvent Degradation And Emissions From A 0.7mwe Pilot Co2 Capture System With Two-Stage Stripping, Jesse Thompson, Heather Nikolic, Megan Combs, Saloni Bhatnagar, Jonathan Pelgen, Keemia Abad, Kunlei Liu

Center for Applied Energy Research Faculty and Staff Publications

The UKy-CAER team successfully tested an advanced 0.7 MWe post-combustion CO₂ capture system on a coal-fired power plant using a heat integration process combined with two-stage stripping to enhance the CO₂ absorber performance. One of the unique feature of the UKy-CAER integrated process is a two-stage stripping unit for solvent regeneration. The secondary stripper is empowered by the heat rejection from a conventional steam-heated (primary) stripper. The secondary stripper outlet stream at the commercial scale can be used as boiler secondary combustion air, consequently enriching the flue gas with CO₂, resulting in less energy penalty required …

Ionic Thermoelectric Paper, Fei Jiao, Ali Naderi, Dan Zhao, Joshua Schlueter, Maryam Shahi, Jonas Sundström, Hjalmar Granberg, Jesper Edberg, Ujwala Ail, Joseph W. Brill, Tom Lindström, Magnus Berggren, Xavier Crispin

Physics and Astronomy Faculty Publications

Ionic thermoelectric materials, for example, polyelectrolytes such as polystyrene sulfonate sodium (PSSNa), constitute a new class of materials which are attracting interest because of their large Seebeck coefficient and the possibility that they could be used in ionic thermoelectric SCs (ITESCs) and field effect transistors. However, pure polyelectrolyte membranes are not robust or flexible. In this paper, the preparation of ionic thermoelectric paper using a simple, scalable and cost-effective method is described. After a composite was fabricated with nanofibrillated cellulose (NFC), the resulting NFC–PSSNa paper is flexible and mechanically robust, which is desirable if it is to be used in …

Development Of A Methodology To Determine Antibiotic Concentrations In Water Samples Using High-Pressure Liquid Chromatography, Tahnee Qualls, Carmen T. Agouridis, Manish Kulshrestha

Biosystems and Agricultural Engineering Faculty Publications

Antibiotic concentrations are typically measured using solid-phase extraction along with liquid chromatography, but this process is not practical due to a large number of man hours involved. The use of a lyophilizer with high-pressure liquid chromatography (HPLC) is an accurate and cost-effective method of analyzing antibiotics in water samples. An initial antibiotic analysis methodology was developed with the goal of concentrating antibiotics in water samples for greater detection; however, it was observed that the methodology required additional refinement to improve accuracy, particularly when manure was present in the water samples. Based on prior tetracycline antibiotic research, we hypothesized that sample …

Real-Time Atomistic Observation Of Structural Phase Transformations In Individual Hafnia Nanorods, Bethany M. Hudak, Sean W. Depner, Gregory R. Waetzig, Anjana Talapatra, Raymundo Arroyave, Sarbajit Banerjee, Beth S. Guiton

Chemistry Faculty Publications

High-temperature phases of hafnium dioxide have exceptionally high dielectric constants and large bandgaps, but quenching them to room temperature remains a challenge. Scaling the bulk form to nanocrystals, while successful in stabilizing the tetragonal phase of isomorphous ZrO₂, has produced nanorods with a twinned version of the room temperature monoclinic phase in HfO₂. Here we use in situ heating in a scanning transmission electron microscope to observe the transformation of an HfO₂ nanorod from monoclinic to tetragonal, with a transformation temperature suppressed by over 1000°C from bulk. When the nanorod is annealed, we observe with …

Lightweight Data Aggregation Scheme Against Internal Attackers In Smart Grid Using Elliptic Curve Cryptography, Debiao He, Sherali Zeadally, Huaqun Wang, Qin Liu

Information Science Faculty Publications

Recent advances of Internet and microelectronics technologies have led to the concept of smart grid which has been a widespread concern for industry, governments, and academia. The openness of communications in the smart grid environment makes the system vulnerable to different types of attacks. The implementation of secure communication and the protection of consumers’ privacy have become challenging issues. The data aggregation scheme is an important technique for preserving consumers’ privacy because it can stop the leakage of a specific consumer’s data. To satisfy the security requirements of practical applications, a lot of data aggregation schemes were presented over the …