Chemistry Commons^™

Developments Of Machine Learning Potentials For Atomistic Simulations, Howard Yanxon

UNLV Theses, Dissertations, Professional Papers, and Capstones

Atomistic modeling methods such as molecular dynamics play important roles in investigating time-dependent physical and chemical processes at the microscopic level. In the simulations, energy and forces, sometimes including stress tensor, need to be recalculated iteratively as the atomic configuration evolves. Consequently, atomistic simulations crucially depend on the accuracy of the underlying potential energy surface. Modern quantum mechanical modeling based on density functional theory can consistently generate an accurate description of the potential energy surface. In most cases, molecular dynamics simulations based on density functional theory suffer from highly demanding computational costs. On the other hand, atomistic simulations based on …

Study On Cation Exchange Of A Lead Coordination Polymer Targeting Dynamic Mixed Cation Doped And Mixed-Valent Coordination Polymers, Hamisu Aliyu Mohammed

Student Works (2020-2029)

Solid solution in Metal-Organic Coordination Polymers (MOCPs) is an emerging synthetic pathway for modifying chemical compositions and has been expansively investigated. It has been demonstrated to be an important tool for engineering novel functional materials that otherwise have not been synthesized via the conventional technique. Although stable solid material with variable functionalities and intriguing structural motifs could be engineered by judicious selection of multivariate metal centers and multifunctional ligands. However, solid solution featuring mixed valence in MOCP is rare. Motivated by the ability of Pb2+ to adopt range of coordination numbers (CN) and chemical environments (CE), in addition to its …

Editorial: Carbon- And Inorganic-Based Nanostructures For Energy Applications, Federico Cesano, M. Jasim Uddin, Yuanbing Mao, Muhammad N. Huda

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

No abstract provided.

Atom Trapping And Its Role On The Nucleation & Growth Of Platinum Nanoparticles, Deepak Kunwar

Chemistry and Chemical Biology ETDs

Diesel oxidation catalysts deactivate due to Pt sintering, a major problem in automotive industries. To make sure they operate effectively throughout the lifetime of the vehicle, automotive industries are putting an excessive amount of Pt. There is a need to develop a catalyst that serves long term performance with minimal use of Pt. Jones et al^.1 demonstrated that ceria traps Pt atoms. His work generated some logical and valid questions such as what is the mechanism for the formation of anomalously large Pt particles? What is the upper limit of Pt metal loading in the form of single atoms …

Radial Basis Densities And The Density Functional-Based Atom-In-Molecule: Designing Charge-Transfer Potentials, Godwin Amo-Kwao

Nanoscience and Microsystems ETDs

Classical potentials that are capable of describing charge transfer and charge polarization in complex systems are of central importance for classical atomistic simulation of biomolecules and materials. Current potentials—regardless of the system—do not generalize well, and, with the exception of highly-specialized empirical potentials tuned for specific systems, cannot describe chemical bond formation and breaking. The charge-transfer embedded atom method (CT-EAM), a formal, DFT-based extension to the original EAM for metals, has been developed to address these issues by modeling charge distortion and charge transfer in interacting systems using pseudoatom building blocks instead of the electron densities of isolated atoms. CT-EAM …

New Metal Based Saturable Absorber For Ultrashort Pulse Generation, Muhammad Taufiq Ahmad

Student Works (2020-2029)

Cost-efficient, robust and flexible laser systems are vital for a wide-range of applications ranging from high-precision material processing to biomedicine. This thesis aims to explore pure silver and gold based saturable absorbers (SAs) as Q-switcher and mode-locker in various fibre laser cavities. The generations of Q-switched pulses in 1-,1.55-, and 2-micron regions have been successfully demonstrated using a pure gold, which was deposited using electron beam deposition onto a PVA thin-film as SA. For instance, a stable Q-switched thulium-doped fibre laser (TDFL) operating at 1949 nm was successfully demonstrated with the gold SA. The proposed laser generates Q switched pulses …

Conversion From Metal Oxide To Mof Thin Films As A Platform Of Chemical Sensing, Meng Chen

USF Tampa Graduate Theses and Dissertations

Chemical sensor is working as a widely used device which can be applied to the detection of specific chemicals that are existing in the environment especially in gas phase. The detection of combustible and toxic chemicals can be extremely important in the field of both industrial and civil activities. The chemical sensor is commonly operating by utilizing a chemical or physical interaction between the specific chemical compound and the sensing functional unit, to obtain an electronic signal caused by the property change and realize the chemical detection. Traditional chemical gas sensors such as catalytic gas sensor, thermal conductivity gas sensor, …

Adsorption And Reconfiguration Of Amphiphiles At Silica-Water Interfaces: Role Of Electrostatic Interactions, Van Der Waals Forces And Hydrogen Bonds, Yao Wu

LSU Doctoral Dissertations

The ability to explore and predict metastable structures of hybrid self-assemblies is of central importance for the next generation of advanced materials with novel properties. As compared to their thermodynamically stable forms, the kinetically stabilized materials show improved functionality potentially over their stable counterparts. The self-assembly processes usually originate from weak intermolecular interactions, involving a dynamic competition between attractive and repulsive interactions. These weak forces, including van der Waals (vdW), electrostatic interaction and the hydrogen bonding (H-bonding), can be tuned by external stimuli, e.g., confinement, temperature and ionization, and consequently driving hybrid materials into different configurations. It is challenging to …

Atmospheric Measurements With Unmanned Aerial Systems (Uas), Marcelo I. Guzman

Chemistry Faculty Publications

This Special Issue provides the first literature collection focused on the development and implementation of unmanned aircraft systems (UAS) and their integration with sensors for atmospheric measurements on Earth. The research covered in the Special Issue combines chemical, physical, and meteorological measurements performed in field campaigns as well as conceptual and laboratory work. Useful examples for the development of platforms and autonomous systems for environmental studies are provided, which demonstrate how careful the operation of sensors aboard UAS must be to gather information for remote sensing in the atmosphere. The work serves as a key collection of articles to introduce …

Sustainable Non-Noble Metal Based Catalysts For High Performance Oxygen Electrocatalysis, Swetha Ramani

USF Tampa Graduate Theses and Dissertations

Current energy crisis has dramatically shifted the focus of technological advancements towards clean and renewable forms of energy. Continued dependence and utilization of fossil fuels has created global awareness on harmful greenhouse gas emissions and climate change. A need for sustainable technology has gained a lot of significance in the recent years. This has led to the development of devices and technologies that rely on environmentally friendly electrochemical conversion and storage of energy. One such advancement that generates electrical energy from chemical reactions is known as fuel cell technology. While fuel cells have demonstrated potential in replacing the conventional technologies …

Electromagnetic-Triboelectric-Hybrid Energy Tile For Biomechanical Green Energy Harvesting, Elaijah Islam, Abu Musa Abdullah, Aminur Rashid Chowdhury, Farzana Tasnim, Madelyne Martinez, Carolina Olivares, Karen Lozano, Mohammed Uddin

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

Highlights

• Hybrid nanogenerator based floor-tile was developed to convert the Bio-Mechanical energy of human footsteps to Electrical Energy.

• Hybridization of Triboelectric Nanogenerator and Electro-Magnetic Generator consisting of Aluminum and Kapton.

• MoS2 is working as an electron acceptor.

• The maximum output is 1200V as open-circuit voltage, 5mA as short-circuit current, and 6W as power.

• Produces 20% more power than a commercially sold energy-harvester floor tile.

Abstract

Since the invention of Piezoelectric Nanogenerator in 2006, nanogenerators has become an attractive technology to the researchers for scavenging mechanical energy from the ambient environment for real life applications. Hybridization of these nanogenerators has been …

Topology And Control Of Self-Assembled Domain Patterns In Low-Dimensional Ferroelectrics, Y. Nahas, S. Prohorenko, Q. Zhang, V. Govinden, N. Valanoor, L. Bellaiche

Physics Faculty Publications and Presentations

Whilst often discussed as non-trivial phases of low-dimensional ferroelectrics, modulated polar phases such as the dipolar maze and the nano-bubble state have been appraised as essentially distinct. Here we emphasize their topological nature and show that these self-patterned polar states, but also additional mesophases such as the disconnected labyrinthine phase and the mixed bimeron-skyrmion phase, can be fathomed in their plurality through the unifying canvas of phase separation kinetics. Under compressive strain, varying the control parameter, i.e., the external electric field, conditions the nonequilibrium self-assembly of domains, and bridges nucleation and spinodal decomposition via the sequential onset of topological transitions. …

Cycling Performance And Solid-Electrolyte-Interphase Synergic Formation Of Silicon Nanoparticles In The Concentrated Electrolyte With Additives, Zeng-Hua Chang, Fu-Juan Han, Xi-Xin Yang, Jian-Tao Wang, Shi-Gang Lu

Journal of Electrochemistry

In this paper, the effects of additives on the cycling performance of silicon nanoparticles in LiFSI-(PC)₃ based concentrated electrolytes were systematically studied. The structures of silicon nanoparticle electrodes and the evolution of solid-electrolyte-interphase were characterized by scanning electron microscopy (SEM), attenuated total reflection Flourier transformed infrared spectroscopy (ATR-FTIR) and X-ray photoelectron spectroscopy (XPS). The results indicated that the additives can efficiently improve the cycling performance of silicon nanoparticle electrodes. In LiFSI-(PC)₃ concentrated electrolyte, the capacity became 574.8 mAh·g^-1 after 300 cycles with the initial capacity of 3296.1 mAh·g^-1. In contrast, the 3% LiDFOB, 3% FEC …

Facile Synthesis Of Nitrogen-Doped Graphene-Like Active Carbon Materials For High Performance Lithium-Sulfur Battery, Quan-Hua Meng, Wen-Wen Deng, Chang-Ming Li

Journal of Electrochemistry

Lithium-sulphur (Li-S) battery is regarded as a promising energy storage device because of its high theoretical capacity. However, the low S utilization and short cycling life limit the commercial applications. In this work, nitrogen-doped graphene-like carbon (NGC) materials were synthesized by simply pyrolyzing and carbonizing the mixture of melamine (C₃H₆N₆) and L-cysteine (C₃H₇NO₂S). The graphene-like structure in NGC effectively buffered the volume change of S during the discharge/charge process and improved the cycling stability. Meanwhile, nitrogen-containing functional groups in NGC facilitated the transportation of ions and suppressed the …

Highly Efficient Co2 Utilization Via Molten Salt Co2 Capture And Electrochemical Transformation Technology, Bo-Wen Deng, Hua-Yi Yin, Di-Hua Wang

Journal of Electrochemistry

The molten electrolytes exhibit high CO₂ absorption capacities, wide electrochemical windows and excellent reaction kinetics, which are promising electrolyte candidates for efficient capture and electrochemical conversion of high-flux CO₂ driven by renewable and clean electricity sources. This short review introduces the recent advancements of CO₂ electroreduction achieved by the authors using molten salt CO₂ capture and electrochemical transformation (MSCC-ET) technology, involving CO₂ absorption kinetics, cathodic kinetics, controllable synthesis of carbon products with unique nanostructures, development of inert oxygen evolution anodes and CO₂ conversion efficiency as well as energy efficiency. The challenges and prospects are …

Electrochemical Engineering Of Carbon Nanodots, Lei Bao, Dai-Wen Pang

Journal of Electrochemistry

Aqueous batteries have been considered to be a competitive candidate for large-scale energy storage. However, most of aqueous batteries adopt inorganic electrode materials with metallic elements, which are based on the reversible insertion of metal ions, making their application being highly hindered by limited cycle life, environmental issue, high cost and low reserves. On the other hand, organic electrode materials offer the advantages of abundant reserves, tunable structures, renewability and environmental benignity. Furthermore, the wide internal space enables these organics to flexibly store various charge carriers. Organics have been investigated as the alternative to inorganic electrode materials. Herein, we review …

Research Progress Of Sulfur Cathode Catalytic Conversions For Lithium-Sulfur Batteries, Qin-Jun Shao, Jian Chen

Journal of Electrochemistry

The electrochemical reduction of sulfur (S) takes place through multistep reactions when S is used as a cathode material. The complete discharge of S to form final product lithium sulfide (Li₂S) is a two-electron reaction. The formation of low-order lithium polysulfides (LiPS) needs to overcome certain energy barriers. And the reduction of Li₂S₂ to Li₂S is the rate-limited step. The reaction kinetic of sulfur cathode is the critical key to determine the electrochemical performance of Li-S batteries, such as specific energy, specific power and low temperature performance, etc. Accelerating the rate-limited step kinetics …

Liquid Metal Electrodes For Electrochemical Energy Storage Technologies, Hao-Miao Li, Hao Zhou, Kang-Li Wang, Kai Jiang

Journal of Electrochemistry

Electrochemical energy storage technologies (ESTs) with low cost, long lifespan and high safety are of great importance for efficient integration of renewable energy into the grid. Liquid metal electrodes (LMEs) possessing the merits of high electronic conductivity, easy manufacture and amorphous structure is of great application value in the field of energy storage batteries. During charge-discharge processing, the LMEs could avoid the issues of structural deformation and dendrite growth in solid metal electrodes, which could effectively extend the cycle life of the LME based batteries. Moreover, LME based batteries are easy to be scaled up and less expensive, which are …

A Model For The Anodic Carbonization Of Alkaline Polymer Electrolyte Fuel Cells, Qi-Hao Li, Ying-Ming Wang, Hua-Long Ma, Li Xiao, Gong-Wei Wang, Jun-Tao Lu, Lin Zhuang

Journal of Electrochemistry

The alkaline polymer electrolyte fuel cell (APEFC) has made appreciable progress in recent years but is still suffering performance loss during discharge with air as the oxidant. Several theories have been suggested to interpret the loss. However, efforts are still needed to reach a clear quantitative understanding. Based on the major experimental findings in combination with thermodynamics and kinetics of the reactions involved in the anode, this paper presents a model featuring layered carbonization in the anode and relevant grouped equations. The simulation results generated from the latter are compared with experiments, and possible principles to suppress the performance loss …

Porous-Electrode Theory Of Lithium Ion Battery: Old Paradigm And New Challenge, Xiao-Xiao Wang, Zi-Rui Zhou, Qiang Shan, Zeng-Ming Zhang, Jun Huang, Yu-Wen Liu, Sheng-Li Chen

Journal of Electrochemistry

A critical review on the porous electrode theory developed by Newman and his colleagues is presented. We propose several ideas for further development of this theory by analyzing its limitations. The classical Newman theory does not consider ion steric effect in describing ion transport in electrolyte solutions, which can be amended by a newly developed ion-vacancy coupled charge transfer model for ion transport in concentrated solutions. Ion transport in solid particles of active materials is essentially an ion-electron coupled transport process, and its rationality is verified by comparing the calculated and experimental diffusion coefficients of Li ⁺ ion in intercalation …

Porous Electrodes In Electrochemical Energy Storage Systems, Wei-Xiao Ji, Gong-Wei Wang, Qiang Wang, Li-Jun Bai, De-Yang Qu

Journal of Electrochemistry

Professor C.S. Cha was among the pioneers who have introduced modern electrochemistry to China. Under his leadership, the electrochemical research group in Wuhan University became one of the global powerhouses in fundamental and applied electrochemical researches. During the past many decades, Professor Cha and his colleagues in the university have educated and trained many students who have become part of the backbone of electrochemistry worldwide. In this review, we demonstrate the solid foundation laid by Professor Cha and his colleagues in Wuhan University, and the advancements made in the area of porous electrodes by the authors. All the authors in …

Progress And Prospects On Multifunctional Coating Separators For Lithium-Sulfur Battery, Zhuang-Zhuang Wei, Nan-Xiang Zhang, Feng Wu, Ren-Jie Chen

Journal of Electrochemistry

The development of advanced energy storage systems is crucial to meet the growing demand for electric vehicles, portable devices and renewable energy storage. Lithium-sulfur (Li-S) batteries, with their advantages of high specific energy, low cost of raw materials and environmental friendliness, are hotspots in the research field of new high performance batteries. However, there are still many problems which hinder the practical applications of lithium-sulfur batteries, such as the shuttle effect of soluble polysulfide intermediates, the growth of lithium dendrites, and the thermal stability and safety of lithium-sulfur batteries during use. The design of multifunctional coating separator is one of …

Licoo2 As Sulfur Host To Enhance Cathode Volumetric Capacity For Lithium-Sulfur Battery, Lu Wang, Xue-Ping Gao

Journal of Electrochemistry

Lithium-sulfur battery is one of the most promising secondary battery systems due to its super high theoretical gravimetric and volumetric energy densities (2600 Wh·kg^-1 and 2800 Wh·L^-1, respectively). However, the practical volumetric capacity of sulfur cathode is still unsatisfied due to the overuse of low-density host materials, such as carbon nanomaterials. Herein, commercial LiCoO₂ with the high tap density of 2.94 g·cm^-3 was used as the host material to build high density sulfur-based composite and compact electrode for increasing the volumetric capacity. Obviously, the tap density of the as-prepared S/LiCoO₂ composite was 1.90 g·cm …

Research Progress Of Key Components In Lithium-Sulfur Batteries, Jia-Jia Chen, Quan-Feng Dong

Journal of Electrochemistry

Due to the much higher theoretical specific capacity and energy density than the ones of traditional lithium ion battery, Li-S batteries have long been at the pinnacle in the realms of high-energy Li-metal batteries. However, the complicated electrochemical reactions on the sulfur cathode and Li anode, induced by the thermodynamic and kinetic behaviors of lithium polysulfides, are the intrinsic bottleneck to realize the full potential of Li-S batteries for practical application. In this review, we firstly discuss the roles, and thermodynamic and kinetic behaviors of polysulfides in the charging and discharging processes of Li-S batteries. Then, the functional design and …

Fundamentals Of Distribution Of Relaxation Times For Electrochemical Impedance Spectroscopy, Jia Wang, Qiu-An Huang, Wei-Heng Li, Juan Wang, Quan-Chao Zhuang, Jiu-Jun Zhang

Journal of Electrochemistry

Electrochemical impedance spectroscopy (EIS) is a powerful electrochemical characterization technology, which has been widely used in the field of electrochemical energy, such as lithium-ion batteries, supercapacitors, fuel cells, etc. Distribution of relaxation time (DRT) is an EIS deconvolution technique which does not depend on the prior knowledge of the targeted research object. Furthermore, DRT can serve to separate and analyze physical and chemical processes which are highly overlapped in their EIS data. In order to encourage the application and popularization of DRT deconvolution technology, several core questions are addressed in this paper: (1) DRT deconvolution principle, implementation steps and important …

Water-Soluble Graphene In Agar Gel As Electrolyte For Magnesium-Air Battery, Liew Siaw Ying

Student Works (2020-2029)

Presently, ever-increasing demands on energy and the global environmental issues have given the impetus to investigate the new battery systems which are inexpensive, efficient, having high performance, and also green to the environment. Among all the battery technologies, magnesium-air (Mg-air) battery is an attractive battery to be developed owing to the interesting properties of the Mg anode. Mg has high specific energy (6.46 kWh kg-1) and reactivity, apart from its high abundance, lower cost, low toxicity, and comparatively safe to handle in the atmosphere. Nevertheless, Mg-air battery is still not being widely investigated as compared to the other batteries. Electrolyte …

Single‐Molecule 3d Orientation Imaging Reveals Nanoscale Compositional Heterogeneity In Lipid Membranes, Jin Lu, Hesam Mazidi, Tianben Ding, Oumeng Zhang, Matthew D. Lew

Electrical & Systems Engineering Publications and Presentations

In soft matter, thermal energy causes molecules to continuously translate and rotate, even in crowded environments, thereby impacting the spatial organization and function of most molecular assemblies, such as lipid membranes. Directly measuring the orientation and spatial organization of large collections (>3000 molecules μm⁻²) of single molecules with nanoscale resolution remains elusive. In this paper, we utilize SMOLM, single‐molecule orientation localization microscopy, to directly measure the orientation spectra (3D orientation plus “wobble”) of lipophilic probes transiently bound to lipid membranes, revealing that Nile red's (NR) orientation spectra are extremely sensitive to membrane chemical composition. SMOLM images resolve …

Hexacyanoferrate-Based Nanocomposites For The Electrochemical Sensing Of Hydrogen Peroxide And Nicotine, Lee Pui Kee

Student Works (2020-2029)

Metal hexacyanoferrate (MeHCF) is a unique material that not only acquired immense research interest in electrochemical sensing field but also possesses potential as energy storage material. As such, the present thesis sought to investigate the facile method to synthesis MeHCF-based nanocomposites and explore its possible applications. First, comparative research on the synthesis of Prussian blue-polypyrrole (PB-PPy) nanocomposite by novel self-assembly (SA) method and conventional electrodeposition technique was performed. PB-PPy nanocomposites were prepared by the novel self-assembly method and via the electrodeposition approach. The nanocomposites were compared in term of surface morphology and its electrochemical and electrocatalytic characteristics. The results indicated …

Surface Modification Of Biomaterials To Reduce Polyethylene Wear In Metal-Polymer Contact / Tan Mean Yee, Tan Mean Yee

Student Works (2020-2029)

This research focus on studying different surface modification (Texturing and DLC coating) on the metal part of TKR (Total knee replacement) in improving UHMWPE (Ultra-high molecular weight polyethylene) wear. TKR was widely being used to relieve knee pain due to osteoarthritis and further restore knee function of patients. Generally, TKR consists of metal femoral component, metal tibial component, and UHMWPE tibial insert. TKR will fail due to various factors over time, however, this study will be focusing on failure cause by loosening. Loosening failure of TKR was mainly caused by wear debris generated during articulation motion, where UHMWPE wear was …

Synthesis And Characterization Of Water-Soluble Polyaniline For Hydrazine Detection / Hazira Hussin, Hazira Hussin

Student Works (2020-2029)

In this study, polyaniline (PAni) was synthesized through the chemical oxidation method using aniline (Ani) as a monomer, hydrochloric acid (HCl) as a dopant, and ammonium persulphate (APS) as an initiator. PAni was rendered water soluble through treating with cellulose derivatives. Cellulose derivatives such as methylcellulose (MC), hydroxypropyl cellulose (HPC), and hydroxypropyl methylcellulose (HPMC) were used as a stabilizer to improve the solubility of PAni in an aqueous medium. The water-soluble PAni-cellulose derivative was applied as a chemical sensor for hydrazine detection. The chemical structures and electrical conducting behaviours of PAni-cellulose derivatives were investigated using Fourier transform infrared (FTIR) and …