Physical Chemistry Commons^™

The Conquest For Information V The Fermi Paradox, Matthew A. Kramer

PANDION: The Osprey Journal of Research and Ideas

The concepts of intelligent life beyond earth and extraterrestrial civilizations have intrigued scientists and scholars alike. Intellectuals have suggested that extraterrestrial intelligence should be detectable somewhere in the grand universe; however, despite continued effort, no one has reliably documented evidence supporting extraterrestrial life, culminating in the Fermi Paradox. One perspective to solve the Fermi Paradox involves using logic and analytical reasoning skills to deduce the limits of detection based on what is most probabilistically determinable via the Drake equation. However, with information comes costs and these emergent energetic complexities drive civilizations to maximize computing power, converging into a blackhole transcendent …

Bomb Calorimetry, Brian Van Hoozen

Physical Chemistry Lab

No abstract provided.

Determination Of The Acid Dissociation Constant Of Methyl Red, Brian Van Hoozen

Physical Chemistry Lab

No abstract provided.

Kinetics Of The Bromination Of Acetone, Part 1, Brian Van Hoozen

Physical Chemistry Lab

No abstract provided.

Kinetics Of The Bromination Of Acetone, Part 2, Brian Van Hoozen

Physical Chemistry Lab

No abstract provided.

The Vibronic Absorption Spectrum Of Iodine, Brian Van Hoozen

Physical Chemistry Lab

No abstract provided.

Metal Oxide Semiconductor Gas Sensors For Exhaled Breath Cancer Biomarker Detection, Guang-Lan Chen, Hui-Hui Luo, Wen-Wen Peng, Shi-Yu Xu, Yu-Ting Li, Hui-Jie Ke, Si-Hui Zhong, Jia-Ao Wei, Tong Chen, Xiao-Kun Li, You-Lin Zhang, Wei Chen

Journal of Electrochemistry

Early cancer screening can significantly improve therapeutic outcomes, volatile organic compounds (VOCs) and other related gases in exhaled breath, as cancer-specific biomarkers, offer a novel approach for non-invasive diagnosis. Metal oxide semiconductor (MOS)-based gas sensors are pivotal for exhaled breath VOCs detection, featuring compact size, cost-effectiveness, and rapid response. This review summarizes the most recent five-year research advances in cancer biomarker detection, and clarifies the core mechanisms of electrical property changes from sensing material-VOCs interactions and key performance metrics including sensitivity, selectivity, humidity tolerance, response/recovery time, stability, and operating temperature. This review also highlights the optimization strategies of sensing materials …

Electrocatalytic Oxidation Of Ethylene Glycol To Glycolic Acid: From Mechanism And Catalyst Design To Emerging Neutral Electrolyte Systems, Man Zhang, Xue Li, Xin-Yu Peng, Lin Wang, Wen-Wen Chen, Yao-Yue Yang

Journal of Electrochemistry

Polyethylene terephthalate (PET) waste represents both an environmental burden and a loss of carbon resources. Alkaline depolymerization of PET yields terephthalic acid and ethylene glycol (EG). Electrocatalytic oxidation of EG to glycolic acid (GA), the monomer of biodegradable polyglycolic acid (PGA), offers a sustainable route driven by renewable electricity. However, the ethylene glycol oxidation reaction (EGOR) involves competing pathways toward C2 products (GA and oxalic acid) and C1 products (formic acid and CO₂), making selective GA production a central challenge. This review provides a comprehensive overview of recent progress in selective EG-to-GA electrooxidation from catalyst design, mechanistic understanding, …

Regularization-Based Crystallite Size Distribution Analysis Of Pt/C Catalysts From X-Ray Diffraction, Cheng-Long Ma, Wei-Yu Shi, Zhong-Jun Hou

Journal of Electrochemistry

Accurate determination of the platinum crystallite size distribution in carbon-supported platinum (Pt/C) catalysts is critical for evaluating both the initial performance and long-term durability of proton exchange membrane fuel cells (PEMFCs). Conventional characterization approaches—including transmission electron microscopy (TEM), small-angle X-ray scattering (SAXS), and the Scherrer equation—are limited by restricted statistical sampling, sensitivity to support interference, or the inability to resolve the full breadth of the size distribution. In this work, we present a regularization-based inversion framework that extracts the volume-weighted crystallite size distribution directly from X-ray diffraction (XRD) line profiles, without requiring any a priori assumption regarding the functional form …

Synthesis And Charge Transport Characterization Of 9,9'-Bifluorenylidene-Based Conjugated Molecules For Single-Molecule Conductance, Zach Moughamian, Jahnavi Badiganti, Jinjia Xu

Undergraduate Research Symposium

Molecular electronics explores the use of individual molecules as functional components in nanoscale electronic devices. In this project, fluorenone-based π-conjugated molecules including 9,9'-bifluorenylidene-S and triphenylamine-substituted derivatives were synthesized to investigate structure-property relationships relevant to molecular charge transport. The synthesized compounds were obtained in 13% and 27% yield respectively. ¹H NMR spectroscopy confirms characteristic aromatic resonances in the 7-9 ppm region consistent with the conjugated framework. UV–Vis spectroscopy reveals absorption maxima at 459 nm and 470 nm, indicating extended π-conjugation and donor-acceptor effects. Single-crystal X-ray diffraction confirms the structure of 9,9'-bifluorenylidene-S, which crystallizes in the monoclinic system (space group P2₁/c). In …

Effect Of Acid Pretreatment On The Adsorption Of Phenol Red By Cellulose Isolated From Sandbox (Hura Crepitans L.): Kinetics, Isotherms And Thermodynamics, Muibat O. Alabi-Abass, Najeem A. Adesola Babarinde, Adeola A. Ibikunle, Nurudeen O. Sanyaolu

Tanzania Journal of Science

The removal of synthetic dyes from wastewater remains an urgent environmental concern due to their persistence and toxicity. This study evaluates cellulose from Hura crepitans (HC) and its acid-modified form (AHC) for the adsorption of phenol red (PR) dye from aqueous solutions. The adsorbents were characterized using FTIR to identify functional groups responsible for dye binding, XRD to determine the crystalline structure, SEM to examine surface morphology, and BET/BJH analyses to measure surface area and pore distribution. Acid modification enhanced surface roughness, porosity, and the abundance of active functional sites, leading to improved adsorption efficiency. Optimal conditions were pH 9.0 …

Characterization Of Combined Adsorption Using Fermi Levels, Molecular Dynamics, And Monte Carlo Simulations To Prevent Cu–Zn (111) Alloy Corrosion, Mushtaq Jerri Meften, Ammar Abdul Jabbar Kadhim, Mohammed Shafeeq Abed

Makara Journal of Science

Experimentally developing corrosion inhibitors requires a significant amount of money and time. In silico advancement empowers selecting inhibitor molecules based on their properties derived from theoretical studies, thereby reducing costs. Our main approaches include theoretical studies such as Fermi levels, electrostatic potential surface (EPS), Fukui indices, molecular dynamics stimulations, and Monte Carlo as indispensable tools to investigate the adsorption mechanisms of molecules 6-((5-(((3S,5R)-2-oxo-5-((2-(pyrazin-2-yloxy) thiazol-5-yl) thio) tetrahydro-2H-thiopyran-3-yl) oxy)isothia-zol-3-yl)thio) nicotinic acid (PTT), and (S)-2-((5-((6-((3-(2-thioxoethoxy)-1,2,4-thiadiazol-5-yl)thio)-1,6-dihydropyra-zin-2-yl)oxy)-1,3,4-thiadiazol-2-yl) thio) acetaldehyde (TTD) on the Cu/Zn (111) alloy. We electronically characterized PTT and TTD, which were proven effective inhibitors. Notably, all results suggested that the two exhibited high …

Dense Platinum Nanoparticles Confined In Mn-N-C Nanocages For Robust Heavy-Duty Pemfcs, Lei Zhao, Zhen-Min Cao, Jia-Yu Zuo, Ming-Liang Yang, Hong-Yan Qiao, Jun-Song Chen, Rui Wu

Journal of Electrochemistry

High-loading Pt cathodes are essential for heavy-duty proton exchange membrane fuel cells but suffer from a critical tradeoff between ionomer sulfonate poisoning and nanoparticle instability. Herein, we report a spatial confinement strategy to encapsulate dense Pt nanoparticles (~51.8 wt%) within Mn/N-co-doped mesoporous carbon nanocages (denoted as Pt-MnNC). This architecture excludes bulky ionomers to create an ionomer-shielded environment against sulfonate poisoning, while Mn-N_x-mediated strong metal-support interactions anchor the Pt nanoparticles to prevent agglomeration and further boost durability. In the 5 × 5 cm² membrane electrode assembly tests, the Pt-MnNC catalyst delivers an exceptional power density of 1.26 W·cm …

Efficient Acidic H2O2 Electrosynthesis Over Co Atoms Anchored On Nitrogen-Doped Hierarchical Porous Carbon, Xiao Huang, Zi-Hao Zhan, Hao-Xu Niu, Guan-Yu Luo, Jin-Tao Huang, Bo-Xuan Jin, De-Li Wang

Journal of Electrochemistry

The two-electron oxygen reduction reaction (2e⁻ ORR) presents a promising route for the on-site production of hydrogen peroxide (H₂O₂), offering a green alternative to energy-consuming anthraquinone process. However, the high selectivity toward the competing 4e⁻ ORR over the desired 2e⁻ pathway leads to low Faradaic efficiency for H₂O₂, posing a critical challenge in catalyst design. In this work, a nitrogen-doped hollow hierarchical porous carbon with anchored Co atoms (CoN/HPC) was constructed for high-performance H₂O₂ production. The as-prepared Co-N/HPC catalyst showed excellent 2e⁻ ORR performance, achieving …

Engineering Small-Sized Cations With Strong Solvation For High-Voltage Supercapacitors, Tong Huo, Pan Liu, Hao Chen, Peng Zhang, Zhen-Lei Chen, Guo-Fu Sun, Zhi-Qiang Shi, Jing Wang

Journal of Electrochemistry

Supercapacitors (SCs) have attracted much attention in the field of energy storage due to their high power density and long cycle life. However, their relatively low energy density limits their application in a wider range of fields. Methods to increase energy density include enhancing specific capacitance and extending operating voltage window. Herein, we report a novel electrolyte salt, tetramethylammonium bis(fluorosulfonyl)imide (TMA-FSI), the resulting electrolyte formed with propylene carbonate (PC), designated as TMF, exhibited a wide electrochemical stability window (ESW) of 5.09 V. On the one hand, we found that the small size of TMA⁺ enables it to enter the …

Fully Anharmonic Infrared Spectra Of Neutral Polycyclic Aromatic Hydrocarbons With Up To 38 Carbons, Nolan J. H. White, Vincent J. Esposito, Christiaan Boersma, Louis J. Allamandola, Jesse D. Bregman, Alexandros Maragkoudakis, Pasquale Temi, Ryan Fortenberry

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Interstellar aromatic infrared band (AIB) spectra show agreement with presently computed anharmonic spectra for various types of polycyclic aromatic hydrocarbons (PAHs) determined using a novel semiempirical quantum chemical method. Since the AIB spectrum is a blend of emission spectra from a vast number of different PAHs, likely with an array of different molecular structures, the spectra for a sample set of 31 PAHs ranging in size from naphthalene (C₁₀H₈) up to circumbiphenyl (C₃₈H₁₆) are combined, giving consideration to almost all PAH structural motifs. The computed numerical quartic force fields coupled to second-order …

Infrared Spectroscopy And Photochemistry Of Aromatic Nitriles In Para-Hydrogen Matrices, Sam Mcgrath, Vincent J. Esposito, Linshan Zeng, Thomas H. Speak, Brendan Moore, Pavle Djuricanin, Jun Miyazaki, Takamasa Momose, Ilsa R. Cooke

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Motivated by recent detections of several aromatic nitriles in Taurus Molecular Cloud 1, we report laboratory and theoretical investigations of the vibrational spectroscopy and photochemistry of singly and doubly cyanosubstituted benzene in solid para-hydrogen matrices. We compare the photochemistry of cyanobenzene (benzonitrile) and three dicyanobenzene isomers initiated by excitations at 193 nm. In addition, we report the photochemistry of deuterated cyanobenzene (d5-cyanobenzene), enabling us to determine the major products produced during the cyanobenzene photodissociation. The major products observed in the photolysis of all the nitriles are HCN and HNC, which are likely produced by hydrogen abstraction from para-hydrogen by the …

Photochemistry At The Air-Aerosol Interface, Yi Rao

Funded Research Records

No abstract provided.

Electrolyte Development And Interfacial Reactions At Multivalent Metal Anode For Next Generation Energy Storage Systems, Leslie Gates

Graduate Masters Theses

The increasing demand for safe, sustainable, and high-performance energy storage systems has driven significant interest in multivalent-ion batteries, including aluminum, magnesium, and zinc-based systems. These technologies have attracted attention due to their high theoretical energy densities, natural abundance, low cost, and environmentally benign nature. However, their development remains hindered by a limited fundamental understanding of electrolyte development and interfacial processes at the electrode–electrolyte interface, where complex electrochemical interactions govern battery performance and stability.

This thesis investigates electrode–electrolyte interactions in both a novel aluminum electrolyte and divalent magnesium and zinc systems. Beginning with the development and characterization of a novel aluminum …

Neural Network Driven By Electrochemical Performance Data For Predicting The Discharge Termination Time Of Seawater Electrolyte-Based Metal-Air Batteries, Peng-Peng Shen, Yi-Chi Pan, Yu-Rong Liu, Lu-Dan Zhang, Ning Niu, Guan-Jun Wang, De-Kun Yang, Xin-Long Tian, Peng Rao

Journal of Electrochemistry

Seawater electrolyte-based metal-air batteries exhibit great promise for marine energy supply systems. However, conventional statistical analysis methods, though applicable to seawater metal-air battery lifetime prediction, have inherent limitations of insufficient prediction accuracy and large error. Herein, a deep time-series regression framework based on InceptionTime and incorporating prior-biased attention pooling is proposed to construct a nonlinear mapping between electrochemical performance sequences and the discharge termination time of catalysts. Specifically, chronoamperometric profiles are employed to extract long-term stability features, while prior knowledge derived from linear sweep voltammetry is introduced to strengthen the attention weighting over critical potential regions. Under a nested leave-one-catalyst-out …