Physical Chemistry Commons^™

Preparations And Photoelectrochemical Performances Of Rgo-Tio2 Nanotubes Arrays, Ze-Yang Zhang, Lan Sun, Chang-Jian Lin

Journal of Electrochemistry

Decorating TiO₂ nanotube arrays with RGO to improve the photocatalytic activity of TiO₂ nanotube arrays has been reported. For the reported RGO-TiO₂ nanotube arrays, TiO₂ nanotube arrays were prepared by anodizing the high-purity Ti foil in an organic electrolyte for multiple-step treatments, while RGO were deposited on TiO₂ nanotube arrays by using cyclic voltammetry or other electrical reduction methods. To enhance the reduction degree and the coverage of RGO on the resultant RGO-TiO₂ nanotube arrays, in this work, the one-step electrochemical anodization in hydrofluoric acid was used to fabricate TiO₂ nanotube arrays with …

Preparation And Process Optimization Of Cathode Materials For Lithium-Sulfur Batteries, Kai Wu

Journal of Electrochemistry

Lithium-sulfur (Li-S) batteries represent promising candidates for next-generation energy storage system due to their high energy density and low material cost. However, the industrial application of Li-S batteries remains challenges because of the shuttle effect from lithium polysulfides and the lack of facial routes for Li-S battery preparation. To solve these problems, a cathode consisting of different commercial carbon materials, namely, acetylene black (SP), Ketjen Black (KB) and carbon nanotube (CNT), with sulfur (S) is prepared separately for Li-S battery. After the process of 8-h ball milling for KB/S composite, together with the polyvinyl pyrrolidone (PVP) binder, the cathode could …

Synergistic Effect Of Dissolving O2 And Wavelength On The Photo-Assisted Anodic Deposition Of Ceo2 Thin Films, Tong-Zheng Jin, Yu-Meng Yang, Sheng-Hui Fan, Guo-Ying Wei, Zhao Zhang

Journal of Electrochemistry

Cerium dioxide (CeO₂) thin films have been applied as new material in many technical fields such as solid oxide fuel cells, catalysts, UV absorbents, pharmacology, and coatings for corrosion protection of many metals and alloys. Electrodeposition is widely considered to be one of the best preparation methods for CeO₂ film. In this work, the CeO₂ films were prepared by photo-assisted anodic deposition in the bath solutions containing 0.05 mol·L^-1 cerium (III) nitrate, 0.1 mol·L^-1 ammonia acetate and 70% (V/V) ethanol onto 316L stainless steel (SS) surface. The synergistic effects of …

Electrochemical Determination Of Dopamine Based On Metal-Substituted Polyoxometalates Composites, Yi-Fei Xing, Na Li, Xiao-Fang Wen, Hong-Yan Han, Min Cui, Cong Zhang, Ju-Jie Ren, Xue-Ping Ji

Journal of Electrochemistry

In this report, a dopamine electrochemical sensor based on metal-substituted polyoxometalates and reduced graphene oxide (RGO) composite was successfully constructed. The K₂H₂SiW₁₁NiO₃₉·xH₂O (SiW₁₁Ni) was synthesized by hydrothermal method, while the RGO was prepared by Hummers' method and chemical reduction method. The above-mentioned materials were characterized by SEM, FTIR and XRD. The as-synthesized SiW₁₁Ni and RGO composites were modified on the surface of glassy carbon electrode (GCE) by drop coating method, and the sensing interface (SiW₁₁Ni-RGO/GCE) was successfully constructed. The electrochemical properties of …

Preparations And Properties Of Low Cost Sulfide Solid Electrolytes Li6-XPs5-XClX, Na-Chuan Yang, Yu Wang, Yi Shuai, Kang-Hua Chen

Journal of Electrochemistry

With the shortage of energy and environmental pollution, the storage of electric energy is getting more attention all over the world. In order to improve the energy density and safety performance of batteries, uses of solid electrolyte become more and more popular. However, because the conductivity of solid electrolyte is not comparable to that of liquid electrolyte, the solid electrolyte application has certain limitations. With the efforts of researchers from various countries, there are several different solid electrolytes having better conductivity, for instance, sulfide solid electrolyte and oxide solid electrolyte. Sulfide solid electrolyte is a highly promising solid electrolyte material …

Step-By-Step Modification Of Graphite Felt Electrode For Vanadium Redox Flow Battery, Jing-Yuan Lou, Dong-Jiang You, Xue-Jing Li

Journal of Electrochemistry

As a well-known electrode material of the vanadium redox flow battery (VRFB),graphite felt electrode is the frequently-used electrode material in VRFB, and its low electrochemical activity is one of the key factors for the low power density of VRFB. In this work, we proposed a step-by-step modification method, which used KMnO₄ to oxidize graphite felt first and then placed in an activation solution to excite its reactivity, to improve the electrochemical performance of the graphite felt electrode. According to the results from cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) characterizations …

Applied Molecular Dynamics: From Targeting Viral Helicases, To Understanding The Interactions Of Cucurbituril Complexes In Ionic Solutions, Bryan Raubenolt

LSU New Orleans Theses and Dissertations

Molecular Dynamics simulations are a highly useful tool in helping understand the fundamental interactions present in a variety of chemical systems. The work discussed here illustrates it’s use in determining the conformational dynamics of the Zika and SARS-Cov-2 helicase in a physiological environment, largely in an effort to discover inhibitors capable of rendering the protein inert. Additionally, we show how it can be used to understand paradoxical trends in the anion-induced precipitation of Cucurbituril cavitands.

Viral helicases are motor proteins tasked with unwinding the viral dsRNA, a crucial step in preparing the strand to be translatable by host cells. By …

Understanding The Role Of Atom Trapping In The Evolution Of Hydrocarbon Transformation Catalyst Morphology, Griffin Alexander Canning

Chemistry and Chemical Biology ETDs

Converting alkanes to other, more chemically and economically valuable molecules requires catalysts that can survive elevated temperatures and highly reducing environments. These environments can cause many metal-nanoparticle based catalysts to sinter rapidly, causing a loss of activity. They must also tolerate the coke formation, as well, since coke can restrict access to active sites by gas phase molecules, thus lowering catalytic activity. While there are routes to improve both the sinter and coke resistance of catalysts, an alternative strategy is to develop a protocol for regenerating the activity of the catalyst in question when coke formation or sintering becomes problematic. …

Predicting The Hydration Free Energy Of Small Alkanes And Alcohols From Custom, Electronic Structure-Based Force Fields, T. Ryan Rogers

Graduate Theses and Dissertations

Mathematical theories reveal the fundamental physics involved in experimentalphenomena. Computer models of such theories are routinely used to corroborate or explain experiments and predict properties of chemical systems. Therefore, an important effort in computational chemistry is the development of more accurate and efficient chemical models. Current-generation models are only beginning to approach experimental-quality predictions of hydration free energies (HFEs).Using computations of quantum mechanical (QM) forces and classical simulations based on these forces, I investigate models to predict several properties of solutes and solutions. This dissertation is a collection of projects exemplifying methods used to gain insight into chemical systems.

Simulations …

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 …

Unspecified Verticality Of Franck-Condon Transitions, Absorption And Emission Spectra Of Cyanine Dyes, And A Classically Inspired Approximation, Joseph D. Alia, Joseph A. Flack

Chemistry Publications

The computed vertical energy, Ev,a/f, from the equilibrium geometry of the initial electronic state is frequently considered as representative of the experimental excitation/emission energy, Eabs/fl = hc/λmax. Application of the quantum mechanical version of the Franck–Condon principle does not involve precise specification of nuclear positions before, after, or during an electronic transition. Moreover, the duration of an electronic transition is not experimentally accessible in spectra with resolved vibrational structure. It is shown that computed vibronic spectra based on TDDFT methods and application of quantum mechanical FC analysis predict Eabs = hc/λmax …

Structure And Dynamics Of Phospholipid Vesicles And The Dependence On Nanoscale Interactions With Molecules Of Varying Complexity, Lakshapathy Widanelage Judith Upeka De Mel

LSU Doctoral Dissertations

In this dissertation, molecular interactions and changes imposed by nano-scale structures on phospholipid vesicles were investigated. 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) large unilamellar vesicles (LUVs) were used as the model system. Understanding changes of the bilayer structure, interfacial properties, lipid dynamics, and self-assembly, allows bridging relationships between biological cell membrane structure and dynamics to cellular functionalities. For example, membrane curvature changes are linked to membrane protein functions, although the exact mechanisms of control are not yet understood. Moreover, the knowledge gained from vesicle models allows exploring novel strategies for drug delivery applications. To achieve this, DOPC LUVs were synthesized and characterized by a …

Computational Investigations Of Battery Electrolytes, Ke Li

LSU Doctoral Dissertations

In this dissertation, the structure and dynamics of battery electrolytes were investigated using atomistic molecular dynamics (MD) simulations. Battery electrolytes play a key role in transporting ions between the cathode and anode. The chemical stability and ionic conductivity of electrolytes influence battery performance. In order to design better electrolytes, one needs an understanding of the relationship between electrolyte structure, dynamics, and bulk properties. To bridge the gap between the macroscopic phenomenon and the hidden molecular physics, in the first project we focused on probing an ether-based electrolyte, chosen for its relevance in sodium-based batteries. Through studying the impact of concentration …

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 …

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 …

High Level Ab Initio Study Of The Energetic And Spectroscopic Properties Of [Al,S,O]X (X=0,+1) And Its Potential For Detection In Space, Vincent J. Esposito, Tarek Trabelsi, Joseph S. Francisco

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Highly reliable molecular properties have been computed for the [Al, S, O]^x (x = 0, +1) molecular system. Spectroscopic parameters are predicted from analysis of each isomer’s 3D potential energy surface calculated using the explicitly correlated multireference configuration interaction method, including the Davidson correction (MRCI-F12+Q). These parameters provide an accurate prediction of spectroscopic data that can be used in laboratory and observational studies of these molecules. Linear-SAlO is expected to have a large permanent dipole moment suitable for detection in the circumstellar envelopes of large, evolved, oxygen-rich stars such as VY Canis Majoris, IK Tauri, and R Doradus. …

Preface To The Memorial Special Issue For Professor Chuansin Cha, Xin-Ping Ai, Han-Xi Yang, Lin Zhuang, Sheng-Li Chen

Journal of Electrochemistry

No abstract provided.

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 …

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 …