Application Of Ti/Ruo2-Iro2-Sno2-Sb2O5 Anode In Rural Drinking Water Disinfection,
2021
College of Environmental & Resource Sciences of Zhejiang University, Hangzhou 310058, Zhejiang, China;
Application Of Ti/Ruo2-Iro2-Sno2-Sb2O5 Anode In Rural Drinking Water Disinfection, Jing-Ru Guo, Xue-Jiao Zhang, Shuai Liao, Xue-Ming Chen
Journal of Electrochemistry
Sodium hypochlorite disinfection has many advantages, including reliable operation, low cost, easily available raw materials. It is, therefore, suitable for disinfection of drinking water in remote rural areas. The service life and chlorine evolution efficiency of the anode are the main factors restricting the performance of the sodium hypochlorite generator. The special conditions of frequent shutdown and low electrolyte concentration in the rural drinking water application also put forward high requirements on the performance of the anode. In this study, Ti/RuO2-IrO2-SnO2-Sb2O5,a new-type and efficient chlorine evolution anode, was prepared by …
Study On Improving The Production Of Ammonium Persulfate By Ion Membrane Electrolysis,
2021
1. School of Sciences, Hebei University of Science and Technology, Shijiazhuang 050000, Hebei, China;
Study On Improving The Production Of Ammonium Persulfate By Ion Membrane Electrolysis, Yi-Hang Qu, Min Cui, Cong Zhang, Chong Li, Peng Li, Ju-Jie Ren
Journal of Electrochemistry
In china, the production of ammonium persulfate in factories mostly adopts the electrolysis method with simple process and high purity. However, there exists the problem of high energy consumption in the electrolysis process, which restricts the further development of ammonium persulfate in many fields. Aiming at this phenomenon, the equipment and technology to produce ammonium persulfate using electrolysis were designed and studied in order to reduce energy consumption. A new type of zero-pole distance and ion-exchange membrane industrial electrolytic cell was provided for the electrolysis production of ammonium persulfate. An ion-exchange membrane was used to separate the electrolytic cell into …
Synthesis Of Nickel Phosphide/Nitrogen Phosphorus Co-Doped Carbon And Its Application In Lithium Ion Batteries,
2021
School of Materials Science and Engineering, Lanzhou University of Technology,Lanzhou 730000, Gansu China;
Synthesis Of Nickel Phosphide/Nitrogen Phosphorus Co-Doped Carbon And Its Application In Lithium Ion Batteries, Jian Hu, Yan-Shuang Meng, Qian-Ru Hu
Journal of Electrochemistry
In recent years, the nickel-based phosphide has drawn great attention because of its low intercalation/deintercalation platform and lower polarization compared to sulfides and oxides as anodes for next-generation high-energy lithium-ion batteries. The Ni2P anode can deliver high theoretical specific capacity of 542 mAh·g-1, but it subject to a conversion reaction mechanism, which make them unsuitable for commercial applications. The agglomeration of Ni2P nanoparticles during material fabrication and the structural deterioration of electrode associated with large volume change during charge-discharge process lead to poor cycle stability and low utilization of active materials. Meanwhile, the low …
National Chemistry Week: From Irl To The Web,
2021
Purdue University
National Chemistry Week: From Irl To The Web, Ilayda Kelley, Daniela Mesa Sanchez
Purdue Journal of Service-Learning and International Engagement
National Chemistry Week, an outreach program initiated by the American Chemical Society (ACS), encourages scientists to bring their love of chemistry to their community. Celebrated nationwide, ACS invites businesses, schools, and individuals to organize and participate in community events to promote the value of chemistry in everyday life. The Purdue graduate student chapter of Iota Sigma Pi, a national honor society for women in chemistry, annually organizes one such celebration. On a normal year, this event is a large logistical undertaking in which 100+ volunteers go directly to over 70 local elementary school classrooms and perform a series of activities …
Synergistic Anticancer Response Of Curcumin And Piperine Loaded Lignin-G-P (Nipam-Co-Dmaema) Gold Nanogels Against Glioblastoma Multiforme,
2021
Technological University Dublin
Synergistic Anticancer Response Of Curcumin And Piperine Loaded Lignin-G-P (Nipam-Co-Dmaema) Gold Nanogels Against Glioblastoma Multiforme, Xinyi Zhao, Bilal Javad, Daxing Cui, James Curtin, Furong Tian
Articles
Glioblastoma multiforme (GBM) is the most aggressive and commonly diag- 11 nosed brain cancer and presents a strong resistance to routine chemotherapeutic drugs. 12 The present study involves the synthesis of Lignin-g- p (NIPAM-co-DMAEMA) gold 13 nanogel, loaded with curcumin and piperine to treat GBM. The application has three 14 functions: (1) overcome the limitations of biodistribution, (2) enhance the toxicity of an- 15 ticancer drugs against GBM, (3) identify the uptake pathway. Atom transfer radical 16 polymerization was used to synthesize the Lignin-g-PNIPAM network, crosslinked with 17 the gold nanoparticles (GNPs) to self-assemble into nanogels. The size distribution and …
Physical Chemistry,
2021
CUNY City College
Physical Chemistry, Ruth E. Stark
Open Educational Resources
This is a provisional syllabus for Physical Chemistry I (Thermodynamics), to be taught using an OER Textmap in Fall, 2021.
Controlling Degradation With Force And Light,
2021
The University of Southern Mississippi
Controlling Degradation With Force And Light, Brad Davis
Dissertations
Stimuli-responsive polymers respond to changes in their environment by altering their physical and chemical properties. Their responsiveness allows them to be used as sensors, mechanical actuators, delivery systems, and can yield either elongated lifetimes through healing mechanisms or shortened lifetimes through triggered degradation. Still a growing field in polymer science, researchers seek to expand the capabilities of these materials by improving their specificity, range, and mechanisms of both the stimuli and the response. The work presented explores stimuli-responsive materials, focusing on mechanical and light stimuli, and how to gain control of the response by specific changes in the polymeric material. …
Two-Dimensional Monolayer Salt Nanostructures Can Spontaneously Aggregate Rather Than Dissolve In Dilute Aqueous Solutions,
2021
Ningbo University
Two-Dimensional Monolayer Salt Nanostructures Can Spontaneously Aggregate Rather Than Dissolve In Dilute Aqueous Solutions, Wenhui Zhao, Yunxiang Sun, Weiduo Zhu, Jian Jiang, Xiaorong Zhao, Dongdong Lin, Wenwu Xu, Xiangmei Duan, Joseph S. Francisco, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
It is well known that NaCl salt crystals can easily dissolve in dilute aqueous solutions at room temperature. Herein, we reported the first computational evidence of a novel salt nucleation behavior at room temperature, i.e., the spontaneous formation of two-dimensional (2D) alkali chloride crystalline/non-crystalline nanostructures in dilute aqueous solution under nanoscale confinement. Microsecond-scale classical molecular dynamics (MD) simulations showed that NaCl or LiCl, initially fully dissolved in confined water, can spontaneously nucleate into 2D monolayer nanostructures with either ordered or disordered morphologies. Notably, the NaCl nanostructures exhibited a 2D crystalline square-unit pattern, whereas the LiCl nanostructures adopted non-crystalline 2D hexagonal …
A Compendium Of Inorganic Photochemistry: Synthetic And Spectroscopic Discoveries,
2021
University of New Mexico - Main Campus
A Compendium Of Inorganic Photochemistry: Synthetic And Spectroscopic Discoveries, Sebastian B. Vittardi
Chemistry and Chemical Biology ETDs
This dissertation reports and examines contributions made in the advancement of inorganic photochemistry. Empirically driven assessments are allotted to the interplay between ligand sets, excited states, and photochemistry observed in metal complexes. A methodical spectroscopic examination is provided for oligothiophene-sensitized lanthanides. Their excited state dynamics were elucidated by femtosecond pump-probe spectroscopy and used to develop a model explaining their wavelength-dependent dual functionality. Iron (II) cyanide and isocyanides are evaluated to identify the efficacy of strong-field ligands in promoting charge-transfer excited states. Fundamentals of ligand field theory helped conceptualize the synthetically tunable parameters and effects transposed to their absorption dynamics. Transition …
Spectral Analysis Of A New Electronic Transition Of Platinum Fluoride, Ptf,
2021
University of Missouri, St. Louis
Spectral Analysis Of A New Electronic Transition Of Platinum Fluoride, Ptf, Carol Welch
Undergraduate Research Symposium
The electronic landscape of platinum containing molecules has been the focus of numerous spectroscopic studies in recent years, because of the difficulty in describing electronic structure theoretically due to electronic correlations and relativistic effects. A collective effort by spectroscopitsts and theoreticians to investigate the diatomic molecule platinum fluoride, PtF, has included research such as developing potential energy diagrams and performing analyses on rotational transitions with microwave spectroscopy. One group observed electronic transitions of PtF using laser vaporization/reaction with jet free expansion and laser induced spectroscopy. A highly effective method for observing and analyzing electronic transitions of small, metal-containing molecules like …
An Examination Of Factors Influencing Small Proton Chemical Shift Differences In Nitrogen-Substituted Monodeuterated Methyl Groups,
2021
University of Liverpool
An Examination Of Factors Influencing Small Proton Chemical Shift Differences In Nitrogen-Substituted Monodeuterated Methyl Groups, Stuart J. Elliott, O. Maduka Ogba, Lynda J. Brown, Daniel J. O'Leary
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
Monodeuterated methyl groups have previously been demonstrated to provide access to long-lived nuclear spin states. This is possible when the CH2 D rotamers have sufficiently different populations and the local environment is chiral, which foments a non-negligible isotropic chemical shift difference between the two CH2 D protons. In this article, the focus is on the N-CH2 D group of N-CH2 D-2-methylpiperidine and other suitable CH2 D piperidine derivatives. We used a combined experimental and computational approach to investigate how rotameric symmetry breaking leads to a 1H CH2 D chemical shift …
Automated Code Engine For Tensor Hypercontraction: Derivation, Optimization And Implementation Of Rank-Reduced Coupled Cluster Theories,
2021
CUNY Graduate Center
Automated Code Engine For Tensor Hypercontraction: Derivation, Optimization And Implementation Of Rank-Reduced Coupled Cluster Theories, Yao Zhao
Dissertations, Theses, and Capstone Projects
The ultimate goal of electronic structure theory is solving the electronic Schr¨odinger Equation. However, even accurate approximations of solving Schr¨odinger Equation, such as high order coupled cluster theories, require computational efforts that are too demanding to be applied on large chemical systems. This thesis tackles the problem of curse of dimensionality: how to reduce the time complexity of high-accuracy coupled cluster methods in order to accelerate computations of molecular energy. On one hand, we believe that low-rank approximation (i.e. Tensor HyperContraction) of high-order tensors appearing in coupled cluster theory is a promising way to achieve rank-reduced coupled cluster theory. On …
Modeling Vitexin And Isovitexin Flavones As Corrosion Inhibitors For Aluminium Metal,
2021
Department of Pure and Industrial Chemistry, Bayero University, Kano, Nigeria
Modeling Vitexin And Isovitexin Flavones As Corrosion Inhibitors For Aluminium Metal, Abdullahi Muhammad Ayuba, Umaru Umar
Karbala International Journal of Modern Science
Theoretically, the aluminium corrosion inhibitive performance of vitexin (VTX) and isovitexin (SVT) were evaluated with a view of establishing the mechanism of the inhibition process. Calculations which include the consideration of several global descriptors were studied to describe and correlate the reactivity of the molecules with the computed descriptors. First and second-order condensed Fukui functions were employed to analyze local reactivity parameters, while simulations involving the adsorbed molecules on Al (1 1 0) surface were conducted through quench dynamic simulations and the mechanism of physical adsorption was established with SVT relatively been a better inhibitor on Al surface than VTX.
Investigating The Proton Transfer Dynamics And Vibrational Spectrum Of Hydrogen Oxalate Using Driven Molecular Dynamics Simulations,
2021
Kennesaw State University
Investigating The Proton Transfer Dynamics And Vibrational Spectrum Of Hydrogen Oxalate Using Driven Molecular Dynamics Simulations, Martina Kaledin, Dominick Pierre-Jacques, Olivia Cochran, Dayana Salazar, Dalton Boutwell, Martina Kaledin
Symposium of Student Scholars
In this computational chemistry work, we describe ab initio calculations and assignment of infrared (IR) spectra of an intramolecular H-bonding system hydrogen oxalate, C2O4H–. The mechanism and dynamics of proton transfer are of fundamental importance in chemistry and biology. In C2O4H–, proton transfer occurs along the non-linear path. Previous experimental studies are signaling very strong coupling between OH stretch mode and low frequency motions. We calculated IR spectra at 300 K using the direct molecular dynamics (MD) method at the MP2/ aug-cc-pVDZ level of theory and assigned the …
Molecular Vibrations Of Symmetric Molecules: Raman Scattering Driven Molecular Dynamics Method,
2021
Kennesaw State University
Molecular Vibrations Of Symmetric Molecules: Raman Scattering Driven Molecular Dynamics Method, Martina Kaledin, Dominick Pierre-Jacques, Ciara Tyler, Jason Dyke
Symposium of Student Scholars
This project focuses on developing a novel computational technique to study molecular vibrations through infrared (IR) and Raman scattering Driven Molecular Dynamics (DMD) method. While the main criterion for IR absorption is a net change in the dipole moment in a molecule as it vibrates, presently we wish to predict and analyze vibrational spectra to study symmetric vibrational modes that are IR inactive or weakly active while strongly Raman active. A newly developed method was tested on CO2, H2O, CH4, and C20 molecules. Students optimized the molecular structures, obtained vibrational frequencies, and IR …
Probing Structure And Energetics Of Proton-Bound Complexes N2…Hco+ And N2h+…Oc Using Computational Chemistry Methods,
2021
Kennesaw State University
Probing Structure And Energetics Of Proton-Bound Complexes N2…Hco+ And N2h+…Oc Using Computational Chemistry Methods, Antonio Barrios, Dalton Boutwell, Onyi Okere, Monique Olocha, Oluwaseun Omodemi, Alexander Toledo, Antonio Barrios
Symposium of Student Scholars
N2…HCO+ and N2H+…OC are predicted to exist in interstellar clouds. These complexes involve HCO+ and N2H+ fragments that are bound to N2 and CO, respectively using hydrogen-bonded interaction. The reason these molecules are important is that the existence of nitrogen can be measured indirectly through ion-molecular complexes studied in this work. The measured vibrational spectra of molecules is an excellent way to characterize and detect molecules. We used B3LYP, MP2, and CCSD(T) computational methods to predict the structure and vibrational frequencies of N2…HCO+ and N …
Theoretical Study On The Isomerization And Detection Of N2h+…Oc Complex In Interstellar Clouds,
2021
Kennesaw State University
Theoretical Study On The Isomerization And Detection Of N2h+…Oc Complex In Interstellar Clouds, Dalton Boutwell, Martina Kaledin
Symposium of Student Scholars
In this study, we characterize N2H+…OC linear complex using Driven Molecular Dynamics (DMD) and Vibrational Self-Consistent Field Theory (VSCF) methods due to its relevance in astrochemistry. A central challenge is the detection of the molecular complex in interstellar media (ISM). Computational chemistry approaches can predict vibrational spectra, hence facilitate prediction of its existence and stability in the ISM. N2H+…OC involves the proton transfer process via hydrogen bonding interaction. Proton motion is highly anharmonic, therefore facing a significant challenge to characterize it accurately. Quantum mechanical variational methods are popular among many theoretical chemists …
Elucidation Of The Combination Bands And Anharmonic Features In The Vibrational Spectra Of C2o4h- And C2o4d- With Driven Classical Trajectories,
2021
Kennesaw State University
Elucidation Of The Combination Bands And Anharmonic Features In The Vibrational Spectra Of C2o4h- And C2o4d- With Driven Classical Trajectories, Dalton Boutwell, Martina Kaledin
Symposium of Student Scholars
Hydrogen bonds are strong electrostatic interactions characterized by the anharmonic shift of vibrational modes of atoms involved with this intramolecular force. The low energy barrier of the H+ transfer in hydrogen oxalate (C2O4H-), predicted to be ~2.98 kcal/mol at the MP2/aVDZ level of theory, allows for rapid proton exchange in the system and confounds the experimental vibrational spectrum of the molecule with broad spectral features in the O-H stretching region. The molecule is planar and exhibits several torsional motions among some of its lower frequency fundamental vibrational transitions. Because H-bonding and torsional motions …
Model Calculations Of H/D Isotope Substitution In Hydrogen Oxalate Anion Using The Normal Mode Analysis,
2021
Kennesaw State University
Model Calculations Of H/D Isotope Substitution In Hydrogen Oxalate Anion Using The Normal Mode Analysis, Dominick Pierre-Jacques, Olivia Cochran, Dayana Salazar, Martina Kaledin
Symposium of Student Scholars
In this computational chemistry work, we describe ab initio calculations and assignment of infrared (IR) spectra of an intramolecular H-bonding system hydrogen oxalate, C2O4H–. The study of H/D isotope effects can provide useful information on a proton’s location inside a non-linear pathway. In C2O4H–, a normal mode analysis was performed at the MP2/aug-cc-pVDZ and B3LYP/aug-cc-pVDZ levels of theory. Previous experimental studies suggest a frequency shift ~1000 cm-1 for the OH stretch mode upon the H/D isotopic substitution. Isotope calculations resulted in a shift of 842 cm-1 …
One-Pot Synthesis Of Fe2O3@Fe-N-C Oxygen Reduction Electrocatalyst And Its Performance For Zinc-Air Battery,
2021
College of Energy, Xiamen University, Xiamen 361005, Fujian, China;
One-Pot Synthesis Of Fe2O3@Fe-N-C Oxygen Reduction Electrocatalyst And Its Performance For Zinc-Air Battery, Hua Lin, Yi-Jin Wu, Jun-Tao Li, Yao Zhou
Journal of Electrochemistry
Oxygen reduction reaction (ORR) plays a profound role in determining cathode performance in metal-air batteries and fuel cells. Owing to its inherently sluggish kinetics, high-performance ORR catalysts which favors the scissoring of O-O bond and formation of O-H bond are a requisite. In this regard, Pt has been explored as the most efficient ORR electrocatalysts. Nevertheless, due to its expensiveness, the usage of Pt catalysts represents one of the major sources of cost in those energy conversion devices. Thus, the development of alternative ORR electrocatalysts with minimized Pt utilization has been widely pursued over the past few decades. Metal-nitrogen-carbon catalysts …
