Chemistry Commons^™

Flexible Nanopaper Composed Of Wood-Derived Nanofibrillated Cellulose And Graphene Building Blocks, Qing Li, Ming Dai, Xueren Qian, Tian Liu, Zhenbo Liu, Yu Liu, Ming Chen, Wang He, Suqing Zeng, Yu Meng, Chenchen Dai, Jing Shen, Yingtao Liu, Wenshuai Chen, Wenbo Liu, Ping Lu

College of Science & Mathematics Departmental Research

Nanopaper has attracted considerable interest in the fields of films and paper research. However, the challenge of integrating the many advantages of nanopaper still remains. Herein, we developed a facile strategy to fabricate multifunctional nanocomposite paper (NGCP) composed of wood-derived nanofibrillated cellulose (NFC) and graphene as building blocks. NFC suspension was consisted of long and entangled NFCs (10–30 nm in width) and their aggregates. Before NGCP formation, NFC was chemically modified with a silane coupling agent to ensure that it could interact strongly with graphene in NGCP. The resulting NGCP samples were flexible and could be bent repeatedly without any …

Numerical Reconstruction Of Spalled Particle Trajectories In An Arc-Jet Environment, Raghava S. C. Davuluri, Sean C. C. Bailey, Kaveh A. Tagavi, Alexandre Martin

Mechanical Engineering Faculty Publications

To evaluate the effects of spallation on ablative material, it is necessary to evaluate the mass loss. To do so, a Lagrangian particle trajectory code is used to reconstruct trajectories that match the experimental data for all kinematic parameters. The results from spallation experiments conducted at the NASA HYMETS facility over a wedge sample were used. A data-driven adaptive methodology was used to adapts the ejection parameters until the numerical trajectory matches the experimental data. The preliminary reconstruction results show that the size of the particles seemed to be correlated with the location of the ejection event. The size of …

N-Type Charge Transport In Heavily P-Doped Polymers, Zhiming Liang, Hyun Ho Choi, Xuyi Luo, Tuo Liu, Ashkan Abtahi, Uma Shantini Ramasamy, J. Andrew Hitron, Kyle N. Baustert, Jacob L. Hempel, Alex M. Boehm, Armin Ansary, Douglas R. Strachan, Jianguo Mei, Chad Risko, Vitaly Podzorov, Kenneth R. Graham

Chemistry Faculty Publications

It is commonly assumed that charge-carrier transport in doped π-conjugated polymers is dominated by one type of charge carrier, either holes or electrons, as determined by the chemistry of the dopant. Here, through Seebeck coefficient and Hall effect measurements, we show that mobile electrons contribute substantially to charge-carrier transport in π-conjugated polymers that are heavily p-doped with strong electron acceptors. Specifically, the Seebeck coefficient of several p-doped polymers changes sign from positive to negative as the concentration of the oxidizing agents FeCl3 or NOBF4 increase, and Hall effect measurements for the same p-doped polymers reveal that …

Big Data Analysis Of Nanoscience Bibliometrics, Patent, And Funding Data (2000-2019), Yuliang Zhao, Zhixiang Wei, Qing Dai, Hongwei Dong, Hongjun Xiao, Shuxian Wu, Xingxing He, Beverley Mitchell, Thomas A. Collins, Sarah Huggett, John Van Orden, Christiane Barranguet, Basak Candemir

Public Reports

Given the strategic significance of Nanoscience and nanotechnology, it is essential to evaluate and predict its developmental trends. This report is based on the largest abstract and citation database of peer-reviewed literature, Elsevier's Scopus, along with the research evaluation platform SciVal. The funding and patent analysis data for the report is from Funding Institutional and PatentSight, respectively. This report provides an evaluation of Nanoscience's scientific output, role, contribution, and impact through bibliometric analysis, combined with big data indicators of Nanoscience scientific results and patents from 2000 to 2019.

Effects Of Resin Chemistries On The Selective Removal Of Industrially Relevant Metal Ions Using Wafer-Enhanced Electrodeionization, Humeyra B. Ulusoy Erol, Christa N. Hestekin, Jamie A. Hestekin

Chemical Engineering Faculty Publications and Presentations

Wafer-enhanced electrodeionization (WE-EDI) is an electrically driven separations technology that occurs under the influence of an applied electric field and heavily depends on ion exchange resin chemistry. Unlike filtration processes, WE-EDI can be used to selectively remove ions even from high concentration systems. Because every excess ion transported increases the operating costs, the selective separation offered by WE-EDI can provide a more energy-efficient and cost-effective process, especially for highly concentrated salt solutions. This work reports the performance comparison of four commonly used cation exchange resins (Amberlite IR120 Na⁺, Amberlite IRP 69, Dowex MAC 3 H⁺, and …

Toward Understanding Large Deflection Bending Of 3d Printed Ninjaflex®, Lucas K. Gallup, Mohamed Trabia, Brendan O’Toole, Youssef Fahmy

College of Engineering Faculty Research

NinjaFlex® is a thermoplastic polyurethane filament that is primarily used for 3D printing. Aside from its low cost and availability, this material is highly flexible, durable, and has a low coefficient of friction. While NinjaFlex® was introduced approximately two decades ago, a comprehensive understanding of the filament’s mechanical behavior, especially in the context of the effect of 3D printing, is still lacking. The goal of this research is to gain a better understanding of the behavior of 3D printed NinjaFlex® specimens when subjected to bending loads that cause large deflection. A series of experiments were conducted to test the bending …

Review On Carbon Dioxide Utilization For Cycloaddition Of Epoxides By Ionic Liquid-Modified Hybrid Catalysts: Effect Of Influential Parameters And Mechanisms Insight, Jimmy Nelson Appaturi, Rajabathar. Jothi Ramalingam, Muthu Kumaran Gnanamani, Govindasami Periyasami, Prabhakarn Arunachalam, Rohana Adnan, Farook Adam, Mohammed D. Wasmiah, Hamad A. Al‐Lohedan

Center for Applied Energy Research Faculty and Staff Publications

The storage, utilization, and control of the greenhouse (CO₂) gas is a topic of interest for researchers in academia and society. The present review article is dedicating to cover the overall role of ionic liquid-modified hybrid materials in cycloaddition reactions. Special emphasis is on the synthesis of various cyclic carbonate using ionic liquid-based modified catalysts. Catalytic activity studies have discussed with respect to process conditions and their effects on conversion and product selectivity for the reaction of cycloaddition of CO₂ with styrene oxide. The reaction temperature and the partial pressure of CO₂ have found to play …

Fluid Model Of Plasma-Liquid Interaction: The Effect Of Interfacial Boundary Conditions And Henry's Law Constants, Yifan Liu, Dingxin Liu, Jishen Zhang, Bowen Sun, Santu Luo, Hao Zhang, Li Guo, Mingzhe Rong, Michael G. Kong

Bioelectrics Publications

Plasma–liquid interaction is a critical area of plasma science, mainly because much remains unknown about the physicochemical processes occurring at the plasma–liquid interface. Besides a lot of experimental studies toward the interaction, a few fluid models have also been reported in recent years. However, the interfacial boundary conditions in the models are different and the Henry's law constants therein are uncertain; hence, the accuracy and robustness of the simulation results are doubtable. In view of this, three 1D fluid models are developed for the interaction between a plasma jet and deionized water, each of which has a unique interfacial boundary …

Oxygen Harvesting From Carbon Dioxide: Simultaneous Epoxidation And Co Formation, Han Xu, Muhammad Shaban, Sui Wang, Anas Alkayal, Dingxin Liu, Michael G. Kong, Felix Plasser, Benjamin R. Buckley, Felipe Iza

Bioelectrics Publications

Due to increasing concentrations in the atmosphere, carbon dioxide has, in recent times, been targeted for utilisation (Carbon Capture Utilisation and Storage, CCUS). In particular, the production of CO from CO₂ has been an area of intense interest, particularly since the CO can be utilized in Fischer–Tropsch synthesis. Herein we report that CO₂ can also be used as a source of atomic oxygen that is efficiently harvested and used as a waste-free terminal oxidant for the oxidation of alkenes to epoxides. Simultaneously, the process yields CO. Utilization of the atomic oxygen does not only generate a valuable product, …

Discharge Mode Transition In He/Ar Atmospheric Pressure Plasma Jet And Its Inactivation Effect Against Tumor Cells In Vitro, Bolun Pang, Zhijie Liu, Sitao Wang, Yuting Gao, Huaiyan Zhang, Feng Zhang, Xiamin Tantai, Dehui Xu, Dingxin Liu, Michael G. Kong

Bioelectrics Publications

Discharge characteristic comparisons between He and Ar plasma jets have been extensively reported, but is rarely reported for the comprehensive study of discharge mode transition from He jet to Ar jet, especially its induced liquid chemistry and biological effect. In this paper, we investigate the plasma jet mode transformation by varying the Ar contents in the He/Ar mixing working gas, particularly focusing on the effect of liquid chemistry of plasma activated water (PAW) and the corresponding inactivation effect against tumor cells in vitro. The mode transition process from He jet to Ar jet is characterized by the discharge images, …

Artificial Reefs: A History, A Science, A Technology, Mairead D. Farrell

Honors Theses

Over the past 60 years, artificial reefs have expanded beyond the definition of a technology, and in turn have developed into a unique branch of marine science. To better emphasize this growth and separation, a brief history of artificial reef development and usage in chapter two shows some of the key shifts over time in this technology’s purpose and the materials used to achieve that goal. Likewise, to indicate the scientific development of artificial reefs as a branch of marine science, their usage for discovery and research is recorded in chapter three, along with the exponential increase in published scientific …

Energy Renewal: Isothermal Utilization Of Environmental Heat Energy With Asymmetric Structures, James Weifu Lee

Chemistry & Biochemistry Faculty Publications

Through the research presented herein, it is quite clear that there are two thermodynamically distinct types (A and B) of energetic processes naturally occurring on Earth. Type A, such as glycolysis and the tricarboxylic acid cycle, apparently follows the second law well; Type B, as exemplified by the thermotrophic function with transmembrane electrostatically localized protons presented here, does not necessarily have to be constrained by the second law, owing to its special asymmetric function. This study now, for the first time, numerically shows that transmembrane electrostatic proton localization (Type-B process) represents a negative entropy event with a local protonic entropy …

Photodynamic Therapy Of Inorganic Complexes For The Treatment Of Cancer, Chloe B. Smith, Lindsay C. Days, Duaa R. Alajroush, Khadija Faye, Yara Khodour, Stephen J. Beebe, Alvin Holder

Chemistry & Biochemistry Faculty Publications

Photodynamic therapy (PDT) is a medicinal tool that uses a photosensitiser and a light source to treat several conditions, including cancer. PDT uses reactive oxygen species (ROS) such as cytotoxic singlet oxygen ¹O₂ to induce cell death in cancer cells. Chemotherapy has historically utilized the cytotoxic effects of many metals, especially transition-metal complexes. However, chemotherapy is a systemic treatment so all cells in a patient's body are exposed to the same cytotoxic effects. Transition metal complexes have also shown high cytotoxicity as PDT agents. PDT is a potential localized method for treating several cancer types by using inorganic …

Information Architecture For A Chemical Modeling Knowledge Graph, Adam R. Luxon

Theses and Dissertations

Machine learning models for chemical property predictions are high dimension design challenges spanning multiple disciplines. Free and open-source software libraries have streamlined the model implementation process, but the design complexity remains. In order better navigate and understand the machine learning design space, model information needs to be organized and contextualized. In this work, instances of chemical property models and their associated parameters were stored in a Neo4j property graph database. Machine learning model instances were created with permutations of dataset, learning algorithm, molecular featurization, data scaling, data splitting, hyperparameters, and hyperparameter optimization techniques. The resulting graph contains over 83,000 nodes …

Development Of Chemical Methods For Oligonucleotide Purification, Paramagnetic Labeling And Synthesis Of Dna-Based Advanced Materials, Muhan He

Legacy Theses & Dissertations (2009 - 2024)

This thesis describes a chemical method for alternative oligonucleotide purification that is non-chromatographic and gel-free and allows to routinely synthesize and purify long functional RNA strands. The purification of long RNAs is based on the bio-orthogonal inverse electron demand Diels-Alder (IEDDA) chemistry between trans-cyclooctene (TCO) and tetrazine (Tz). Target oligonucleotide strands are selectively tagged with Tz and can be captured and purified from the failure sequences with immobilized TCO. RNA strands are synthesized on solid support through a photolabile linker to avoid the loss of Tz tag. Purity of the isolated oligonucleotides was evaluated using gel electrophoresis, HPLC and mass …

Subsumption Reduces Dataset Dimensionality Without Decreasing Performance Of A Machine Learning Classifier, Donald C. Wunsch, Daniel B. Hier

Chemistry Faculty Research & Creative Works

When Features in a High Dimension Dataset Are Organized Hierarchically, There is an Inherent Opportunity to Reduce Dimensionality. Since More Specific Concepts Are Subsumed by More General Concepts, Subsumption Can Be Applied Successively to Reduce Dimensionality. We Tested Whether Sub-Sumption Could Reduce the Dimensionality of a Disease Dataset Without Impairing Classification Accuracy. We Started with a Dataset that Had 168 Neurological Patients, 14 Diagnoses, and 293 Unique Features. We Applied Subsumption Repeatedly to Create Eight Successively Smaller Datasets, Ranging from 293 Dimensions in the Largest Dataset to 11 Dimensions in the Smallest Dataset. We Tested a MLP Classifier on All …

Synthesis And Catalytic Properties Of Metal-Organic Frameworks Mimicking Carbonic Anhydrase, Longji Li

Mahurin Honors College Capstone Experience/Thesis Projects

The natural enzyme carbonic anhydrase has gained attention in recent years for its ability to catalyze the interconversion of aqueous carbon dioxide (CO₂) and bicarbonate. However, it lacks the efficiency to qualify practical usage on a large scale due to its inherent deficiency and fragile nature. On the other hand, its active center can be used as an ideal model for the design of novel catalytic materials targeting carbon dioxide capture and sequestration. This study focused on the synthesis of a zinc-based metal-organic framework (Zn-MOF-1) mimicking the carbonic anhydrase using the solvothermal method. Important properties such as catalytic …

Multi-Level Analysis Of Atomic Layer Deposition Barrier Coatings On Additively Manufactured Plastics For High Vacuum Applications, Nupur Bihari

Dissertations, Master's Theses and Master's Reports

While hardware innovations in micro/nano electronics and photonics are heavily patented, the rise of the open-source movement has significantly shifted focus to the importance of obtaining low-cost, functional and easily modifiable research equipment. This thesis provides a foundation of open source development of equipment to aid in the micro/nano electronics and photonics fields.

First, the massive acceptance of the open source Arduino microcontroller has aided in the development of control systems with a wide variety of uses. Here it is used for the development of an open-source dual axis gimbal system. This system is used to characterize optoelectronic properties of …

Advanced Raman Spectroscopy Detection Of Oxidative Damage In Nucleic Acid Bases: Probing Chemical Changes And Intermolecular Interactions In Guanosine At Ultralow Concentration, Francesca Ripanti, Claudia Fasolato, Flavia Mazzarda, Simonetta Palleschi, Marina Ceccarini, Chunchun Li, Margherita Bignami, Enrico Bodo, Steven E.J. Bell, Filomena Mazzei, Paolo Postorino

Bioelectrics Publications

DNA/RNA synthesis precursors are especially vulnerable to damage induced by reactive oxygen species occurring following oxidative stress. Guanosine triphosphates are the prevalent oxidized nucleotides, which can be misincorporated during replication, leading to mutations and cell death. Here, we present a novel method based on micro-Raman spectroscopy, combined with ab initio calculations, for the identification, detection, and quantification of oxidized nucleotides at low concentration. We also show that the Raman signature in the terahertz spectral range (<100 >cm(-1)) contains information on the intermolecular assembly of guanine in tetrads, which allows us to further boost the oxidative damage detection limit. Eventually, we …

Establishing Independent Tunability Of The Mechanical And Transport Properties Of Polymer Gels, Lucas Rankin

Master’s Theses

Polymer gels can be used in the fabrication of materials for filtering liquid and gaseous media, solid-state electrolytes, and transdermal medical patches. This diverse range of applications primarily relies on the transport and mechanical properties of polymer gels. Both sets of properties have shown excellent tunability, but typically in a coupled fashion. Establishing the independent tunability of the transport and mechanical properties of polymer gels (using simple, cost-effective methods) is paramount if polymer gels are to be used to their full potential. Specifically, block copolymer gels self-assemble into organized nanoscale networks within the gel solvent, which allows for facile control …

Schizophrenia Classification Using Resting State Eeg Functional Connectivity: Source Level Outperforms Sensor Level, Sima Azizi, Daniel B. Hier, Donald C. Wunsch

Chemistry Faculty Research & Creative Works

Disrupted Functional and Structural Connectivity Measures Have Been Used to Distinguish Schizophrenia Patients from Healthy Controls. Classification Methods based on Functional Connectivity Derived from EEG Signals Are Limited by the Volume Conduction Problem. Recorded Time Series at Scalp Electrodes Capture a Mixture of Common Sources Signals, Resulting in Spurious Connections. We Have Transformed Sensor Level Resting State EEG Times Series to Source Level EEG Signals Utilizing a Source Reconstruction Method. Functional Connectivity Networks Were Calculated by Computing Phase Lag Values between Brain Regions at Both the Sensor and Source Level. Brain Complex Network Analysis Was Used to Extract Features and …

Automated Cervical Digitized Histology Whole-Slide Image Analysis Toolbox, Sudhir Sornapudi, Ravitej Addanki, R. Joe Stanley, William V. Stoecker, Rodney Long, Rosemary Zuna, Shellaine R. Frazier, Sameer Antani

Electrical and Computer Engineering Faculty Research & Creative Works

Background: Cervical intraepithelial neoplasia (CIN) is regarded as a potential precancerous state of the uterine cervix. Timely and appropriate early treatment of CIN can help reduce cervical cancer mortality. Accurate estimation of CIN grade correlated with human papillomavirus type, which is the primary cause of the disease, helps determine the patient's risk for developing the disease. Colposcopy is used to select women for biopsy. Expert pathologists examine the biopsied cervical epithelial tissue under a microscope. The examination can take a long time and is prone to error and often results in high inter-and intra-observer variability in outcomes. Methodology: We propose …

Molecular Recognition Of Pet Depolymerization Products And Beta-Cyclodextrin, Thomas Palisin

Williams Honors College, Honors Research Projects

Using molecular recognition techniques to determine the binding constant of the host-guest relationships of the depolymerization products of polyethylene terephthalate (PET) and cyclodextrin species. The main method of data collection used was florescence spectroscopy. Using a titration method and measuring the florescence intensity, a nonlinear regression was used to determine the binding constant.

Detection Of 2,4,6-Trinitrotoluene Using A Colorimetric Gold Nanoparticle Air Cassette Filter, Andrea I. Ferrer Vega

Master of Science in Forensic Science Directed Research Projects

Trinitrotoluene (TNT) is an explosive commonly used during military and terrorist activities. Current methods to identify this compound require sampling, transport and analysis at a forensic lab using analytical instrumentation. However, on-site detection is needed to assist efforts to prevent detonation. Gold nanoparticles have been used as sensors throughout the years due to their versatility and surface enhanced Raman scattering properties in the presence of an analyte and low limits of detection. By taking advantage of the Meisenheimer complex that TNT forms in the presence of amines, it is possible to determine its presence at picogram levels. Subsequently, adhering amine …

Experimental Exploration Of Shared Magnetic Phases Between Diverse Systems Of Iron-Pnictide Superconductors, Ryan Scott Stadel

Graduate Research Theses & Dissertations

The exciting field of iron-pnictide superconductors offers unique opportunities for studying the relationship between magnetism and unconventional superconductivity. This is vital to developing an understanding of the microscopic origin of high-temperature superconductivity, which is itself an important step in harnessing such a potentially revolutionary technology.

Polycrystalline and crystalline samples are synthesized over a diverse collection of related iron-pnictide systems including (Ca,Sr,Ba)1-xNaxFe2As2, Ba(Fe1-xCox)2As2 (122s), and LaFeAs1-xPxO, and TbFeAs1-xPxO (1111s). These compounds are characterized through various types of neutron and x-ray diffraction on multiple instruments, as well as muon spin resonance, and magnetic susceptibility measurements.

A thorough investigation into the conditions under …

Effect Of Heat Treatment On Microstructure And Hardness Of A Worn Rail Repaired Using Laser Powder Deposition, Ershad Mortazavian, Zhiyong Wang, Hualiang Teng

Mechanical Engineering Faculty Research

The frequent replacement of worn rails on tracks brings an immense economic burden on the railroad industry, and also causes significant interruptions to railroad operation. Restoration of worn rails via laser powder deposition (LPD) can considerably reduce the associated maintenance costs. This study was focused on the use of LPD to repair the worn profile of a standard U.S. rail. The microstructure of the 304L stainless steel deposits with a minimum hardness of 85 HRB was composed of austenite, δ-ferrite, and sigma. Micropores were dispersed throughout the deposit, and microcracks were found at the rail-deposition interface. The pearlitic rail substrate …

Valorization Of Xylan In Agroforestry Waste Streams, Harrison Appiah

Graduate Theses, Dissertations, and Problem Reports (ETD)

Valorization of Xylan in Agroforestry Waste Streams.

Harrison Appiah

Microwave-assisted deep eutectic solvent and gamma-valerolactone metallic chloride catalyzed conversion of xylan to furfural were investigated using a 2x3 factorial experimental design at two levels of percent microwave power, reaction time, and catalyst concentration. The levels of each factor studied were (20%, 60% microwave power, 2, 4 minutes, and 10, 20mg) respectively. The effect of three metallic chloride catalysts (LiCl, FeCl3.6H20, CuCl2) on the conversion of xylan to furfural was also investigated. The gamma-valerolactone-ferric chloride sent system exhibited the highest mean yield of furfural (56.50%). The next highest furfural yield of …

Investigation Of Spontaneously Patterned Nanoporous Organosilicate Thin Film Channels For Liquid Chromatography Applications., Ashwin Sanjay Bhaskaran

Graduate Research Theses & Dissertations

Microscale devices are attractive options for the advancement of biomedical engineering and life science. They have huge potential in the pharmaceutical and biomedical fields provided the critical factors such as device size, product purity and efficiency are not a hindrance. In most cases, traditional microelectronics fabrication processes are quite costly and complicated. By improving on them, their application in fields such as chemical sensing, detection and analysis is possible. By implementing this on a chip, we can reduce the cost and improve portability. This thesis focuses on the investigation of a novel class of spontaneously patterned nanoporous organosilicate nanoparticle-based films …

Coaxially Electrospun Fibrous Polymer Scaffolds For Tissue Regeneration And Drug Delivery, Matthew Michael Kleszynski

Graduate Research Theses & Dissertations

A biomaterial is a substance that is specifically engineered to take on a role within the body, either alone or in conjunction with other materials, with the purpose of influencing the body. Using Polymers as a biomaterial is an exciting field of study that has the potential to further our abilities to help those in need. Creating composite nanofibrous scaffolds composed of hydrophobic and hydrophilic polymers may outperform structures made of a single polymer in both in vitro and in vivo environments. Hydrophilicity governs the behavior of polymers in the body and has influence over the mechanical properties of the …

Relating Detonation Parameters To The Detonation Synthesis Of Nanomaterials, Martin Langenderfer

Doctoral Dissertations

“This research investigates the physical and chemical processes that contribute to the detonation synthesis of silicon carbide nanoparticles. Bulk production of SiC nanoparticles through detonation is possible due to pressures achieved over 20 GPa and temperatures over 2000 K as well as quenching rates in excess of 13 billion K/second. These conditions catalyze reaction and bottom-up molecular growth while retaining particles < 100 nm in diameter. In this work, detonation synthesis of SiC was demonstrated by incorporation of polycarbosilane, an SiC precursor material, into an RDX/TNT explosive matrix prior to detonation. Detonation Synthesis of SiC was also accomplished by reacting elemental silicon with carbon liberated by the detonation of negatively oxygen balanced TNT. Hydrodynamic simulation of a 60:40 mass ratio RDX/TNT detonation created conditions thermodynamically suitable to produce cubic silicon carbide within the first 500 nanoseconds after the passage of the detonation wave while carbon remains chemically reactive for molecular formation. Simulations and experimental tests indicated that loading configuration and impedance mismatch of the precursor additives used in detonation synthesis results in conditions in the additives that exceed the accepted detonation pressure of the explosive by greater than three times. Finally, a full factorial experimental design showed increasing silicon concentration, reducing silicon size, and reducing oxygen balance by adjusting the ratio of RDX to TNT decreased the explosives detonation pressure by 20% and increased the soot yield and concentration of SiC observed in the detonation products by 82% and 442% respectively”--Abstract, page iv.