Chemical Engineering Commons^™

Computationally Aided Design Of A High-Performance Organic Semiconductor: The Development Of A Universal Crystal Engineering Core, Anthony J. Petty Ii, Qianxiang Ai, Jeni C. Sorli, Hamna F. Haneef, Geoffrey E. Purdum, Alex M. Boehm, Devin B. Granger, Kaichen Gu, Carla Patricia Lacerda Rubinger, Sean R. Parkin, Kenneth R. Graham, Oana D. Jurchescu, Yueh-Lin Loo, Chad Risko, John E. Anthony

Chemistry Faculty Publications

Herein, we describe the design and synthesis of a suite of molecules based on a benzodithiophene “universal crystal engineering core”. After computationally screening derivatives, a trialkylsilylethyne-based crystal engineering strategy was employed to tailor the crystal packing for use as the active material in an organic field-effect transistor. Electronic structure calculations were undertaken to reveal derivatives that exhibit exceptional potential for high-efficiency hole transport. The promising theoretical properties are reflected in the preliminary device results, with the computationally optimized material showing simple solution processing, enhanced stability, and a maximum hole mobility of 1.6 cm² V⁻¹ s⁻¹.

Method Of Development And Use Of Catalyst-Functionalized Catalytic Particles To Increase The Mass Transfer Rate Of Solvents Used In Acid Gas Cleanup, Leland R. Widger, Cameron A. Lippert, Kunlei Liu

Center for Applied Energy Research Faculty Patents

The present invention relates to methods for improving carbon capture using entrained catalytic-particles within an amine solvent. The particles are functionalized and appended with a CO₂ hydration catalyst to enhance the kinetics of CO₂ hydration and improve overall mass transfer of CO₂ from an acid gas.

Composite Membranes Derived From Cellulose And Lignin Sulfonate For Selective Separations And Antifouling Aspects, Andrew Steven Colburn, Ronald J. Vogler, Aum Patel, Mariah Bezold, John D. Craven, Chunqing Liu, Dibakar Bhattacharyya

Chemical and Materials Engineering Faculty Publications

Cellulose-based membrane materials allow for separations in both aqueous solutions and organic solvents. The addition of nanocomposites into cellulose structure is facilitated through steric interaction and strong hydrogen bonding with the hydroxy groups present within cellulose. An ionic liquid, 1-ethyl-3-methylimidazolium acetate, was used as a solvent for microcrystalline cellulose to incorporate graphene oxide quantum dots into cellulose membranes. In this work, other composite materials such as, iron oxide nanoparticles, polyacrylic acid, and lignin sulfonate have all been uniformly incorporated into cellulose membranes utilizing ionic liquid cosolvents. Integration of iron into cellulose membranes resulted in high selectivity (> 99%) of neutral …

Optimization Of Induction Quenching Processes For Hss Roll Based On Mmpt Model, Ligang Liu, Hui Yu, Zhiqiang Yang, Chunmei Zhao, Tongguang Zhai

Chemical and Materials Engineering Faculty Publications

To improve the comprehensive performance of high speed steel (HSS) cold rolls, the induction hardening processes were analyzed by numerical simulation and experimental research. Firstly, a modified martensitic phase transformation (MMPT) model of the tested steel under stress constraints was established. Then, the MMPT model was fed into DEFORM to simulate the induction quenching processes of working rolls based on an orthogonal test design and the optimal dual frequency of the induction quenching process was obtained. The results indicate that the depth of the roll’s hardened layer increases by 32.5% and the axial residual tensile stress also becomes acceptable under …

Transient Analysis Of Diffusion-Induced Deformation In A Viscoelastic Electrode, Yaohong Suo, Fuqian Yang

Chemical and Materials Engineering Faculty Publications

In this study, we analyze the transient diffuse-induced-deformation of an electrode consisting of the conducting polymer polypyrrole (PPY) by using the theories of linear viscoelasticity and diffusion-induced stress. We consider two constitutive relationships with dependence of viscosity on strain rate: Kelvin-Voigt model and three-parameter solid model. A numerical method is used to solve the problem of one-dimensional, transient diffusion-induced-deformation under potentiostatic operation. The numerical results reveal that the maximum displacement occurs at the free surface and the maximum stress occurs at the fixed end. The inertia term causes the stress to increase at the onset of lithiation. The stress decreases …

Surface-Controlled Dissolution Rates: A Case Study Of Nanoceria In Carboxylic Acid Solutions, Eric A. Grulke, Matthew J. Beck, Robert A. Yokel, Jason M. Unrine, Uschi M. Graham, Matthew L. Hancock

Chemical and Materials Engineering Faculty Publications

Nanoparticle dissolution in local milieu can affect their ecotoxicity and therapeutic applications. For example, carboxylic acid release from plant roots can solubilize nanoceria in the rhizosphere, affecting cerium uptake in plants. Nanoparticle dispersions were dialyzed against ten carboxylic acid solutions for up to 30 weeks; the membrane passed cerium-ligand complexes but not nanoceria. Dispersion and solution samples were analyzed for cerium by inductively coupled plasma mass spectrometry (ICP-MS). Particle size and shape distributions were measured by transmission electron microscopy (TEM). Nanoceria dissolved in all carboxylic acid solutions, leading to cascades of progressively smaller nanoparticles and producing soluble products. The dissolution …

Green Synthesis Nanocomposite Membranes, Dibakar Bhattacharyya, Vasile Smuleac, Rajender S. Varma, Subhas K. Sikdar

Chemical and Materials Engineering Faculty Patents

A nanocomposite membrane includes a macroporous polymer membrane having a plurality of pores. A plurality of metal nanoparticles are synthesized and immobilized within those plurality of pores. The nanoparticles are reduced and capped with a green reducing and capping agent such as green tea extract.

Near-Surface Material Phases And Microstructure Of Scandate Cathodes, Xiaotao Liu, Bernard K. Vancil, Matthew J. Beck, Thomas John Balk

Chemical and Materials Engineering Faculty Publications

Scandate cathodes that were fabricated using the liquid-solid process and that exhibited excellent emission performance were characterized using complementary state-of-the-art electron microscopy techniques. Sub-micron BaAl₂O₄ particles were observed on the surfaces and edges of tungsten particles, as seen in cross-section samples extracted from the scandate cathode surface regions. Although several BaAl₂O₄ particles were observed to surround smaller Sc₂O₃ nanoparticles, no chemical mixing of the two oxides was detected, and in fact the distinct oxide phases were separately verified by chemical analysis and also by 3D elemental tomography. Nanobeam electron diffraction confirmed …

Increasing Salt Rejection Of Polybenzimidazole Nanofiltration Membranes Via The Addition Of Immobilized And Aligned Aquaporins, Priyesh Ashokrao Wagh, Xinyi Zhang, Ryan Blood, Peter M. Kekenes-Huskey, Prasangi Rajapaksha, Yinan Wei, Isabel C. Escobar

Chemical and Materials Engineering Faculty Publications

Aquaporins are water channel proteins in cell membrane, highly specific for water molecules while restricting the passage of contaminants and small molecules, such as urea and boric acid. Cysteine functional groups were installed on aquaporin Z for covalent attachment to the polymer membrane matrix so that the proteins could be immobilized to the membranes and aligned in the direction of the flow. Depth profiling using x-ray photoelectron spectrometer (XPS) analysis showed the presence of functional groups corresponding to aquaporin Z modified with cysteine (Aqp-SH). Aqp-SH modified membranes showed a higher salt rejection as compared to unmodified membranes. For 2 M …

Fluorescence Of Cdse/Zns Quantum Dots In Toluene: Effect Of Cyclic Temperature, Ting Chen, Weiling Luan, Shaofu Zhang, Fuqian Yang

Chemical and Materials Engineering Faculty Publications

Quantum dots (QDs) are the potential material for the application in optical thermometry, and have been successfully applied to solar cells, LEDs, bio-labeling, structural health monitoring, etc. In this paper, we study the fluorescence properties of CdSe/ZnS QDs in toluene under the action of heating-cooling cycles. The experimental results show that, in a heating-cooling cycle, increasing temperature causes red-shift of the emission peak and the decrease of the PL intensity, and decreasing temperature causes blue-shift of the emission peak and the increase of the PL intensity. The surface structures of the QDs likely are dependent on the cycle numbers, which …

Coatings On Mammalian Cells: Interfacing Cells With Their Environment, Kara A. Davis, Pei-Jung Wu, Calvin F. Cahall, Cong Li, Anuhya Gottipati, Brad J. Berron

Chemical and Materials Engineering Faculty Publications

The research community is intent on harnessing increasingly complex biological building blocks. At present, cells represent a highly functional component for integration into higher order systems. In this review, we discuss the current application space for cellular coating technologies and emphasize the relationship between the target application and coating design. We also discuss how the cell and the coating interact in common analytical techniques, and where caution must be exercised in the interpretation of results. Finally, we look ahead at emerging application areas that are ideal for innovation in cellular coatings. In all, cellular coatings leverage the machinery unique to …

Effect Of Crystallization Modes In Tips-Pentacene/Insulating Polymer Blends On The Gas Sensing Properties Of Organic Field-Effect Transistors, Jung Hun Lee, Yena Seo, Yeong Don Park, John E. Anthony, Do Hun Kwak, Jung Ah Lim, Sunglim Ko, Ho Won Jang, Kilwon Cho, Wi Hyoung Lee

Center for Applied Energy Research Faculty and Staff Publications

Blending organic semiconductors with insulating polymers has been known to be an effective way to overcome the disadvantages of single-component organic semiconductors for high-performance organic field-effect transistors (OFETs). We show that when a solution processable organic semiconductor (6,13-bis(triisopropylsilylethynyl)pentacene, TIPS-pentacene) is blended with an insulating polymer (PS), morphological and structural characteristics of the blend films could be significantly influenced by the processing conditions like the spin coating time. Although vertical phase-separated structures (TIPS-pentacene-top/PS-bottom) were formed on the substrate regardless of the spin coating time, the spin time governed the growth mode of the TIPS-pentacene molecules that phase-separated and crystallized on the …

Mechanical Properties And Degradation Of High Capacity Battery Electrodes: Fundamental Understanding And Coping Strategies, Yikai Wang

Theses and Dissertations--Chemical and Materials Engineering

Rechargeable lithium ion and lithium (Li) metal batteries with high energy density and stability are in high demand for the development of electric vehicles and smart grids. Intensive efforts have been devoted to developing high capacity battery electrodes. However, the known high capacity electrode materials experience fast capacity fading and have limited cycle life due to electromechanical degradations, such as fracture of Si-based electrodes and dendrite growth in Li metal electrodes. A fundamental understanding of electromechanical degradation mechanisms of high capacity electrodes will provide insights into strategies for improving their electrochemical performance. Thus, this dissertation focuses on mechanical properties, microstructure …

The Fabrication And Characterization Of Metal Oxide Nanoparticles Employed In Environmental Toxicity And Polymeric Nanocomposite Applications, Matthew Logan Hancock

Theses and Dissertations--Chemical and Materials Engineering

Ceria (cerium oxide) nanomaterials, or nanoceria, have commercial catalysis and energy storage applications. The cerium atoms on the surface of nanoceria can store or release oxygen, cycling between Ce³⁺ and Ce⁴⁺, and can therefore act as a therapeutic to relieve oxidative stress within living systems. Nanoceria dissolution is present in acidic environments in vivo. In order to accurately define the fate of nanoceria in vivo, nanoceria dissolution or stabilization is observed in vitro using acidic aqueous environments.

Nanoceria stabilization is a known problem even during its synthesis; in fact, a carboxylic acid, citric acid, is …

Synthesis, Design, And Evaluation Of The Fluorescent Detection Of Polychlorinated Biphenyls(Pcbs) In Aqueous System, Irfan Ahmad

Theses and Dissertations--Chemical and Materials Engineering

The exposure to halogenated persistent organic pollutants (POPs), such as polychlorinated biphenyls (PCBs), has been linked to numerous inflammatory diseases, including diabetes, cancer and lowered immune response. PCBs have low solubility in water, and they interact with other contaminants, making their detection quite challenging. While, there have been several attempts at improving the ease of detection and sensing of PCBs, gas chromatography-mass spectrometry (GC-MS) remains the gold standard. However, despite its ubiquitous use, GC-MS is a challenging technique that requires high skill and careful sample preparation, which are time-consuming and costly. As such, there is still a need to develop …

Nanoharvesting And Delivery Of Bioactive Materials Using Engineered Silica Nanoparticles, Md Arif Khan

Theses and Dissertations--Chemical and Materials Engineering

Mesoporous silica nanoparticles (MSNPs) possess large surface areas and ample pore space that can be readily modified with specific functional groups for targeted binding of bioactive materials to be transported through cellular barriers. Engineered silica nanoparticles (ESNP) have been used extensively to deliver bio-active materials to target intracellular sites, including as non-viral vectors for nucleic acid (DNA/RNA) delivery such as for siRNA induced interference. The reverse process guided by the same principles is called “nanoharvesting”, where valuable biomolecules are carried out and separated from living and functioning organisms using nano-carriers. This dissertation focuses on ESNP design principles for both applications. …