Physical Chemistry Commons^™

Incorporating Solvation Thermodynamic Mapping In Computer-Aided Drug Design, Yeonji Ji

Dissertations, Theses, and Capstone Projects

Advancements in computational techniques have revolutionized structure-based drug design, substantially improving the efficiency and effectiveness of the drug discovery process by reducing time, costs, and labor requirements. These advancements include various methods, such as investigating small molecule ligands binding to proteins, exploring alternative protein conformations, and solvation mapping on the protein surfaces. Among these methods, understanding the correlation between protein-ligand binding and the role of solvation is important.

A fundamental concept in protein-ligand binding is shape and electrostatic complementarity, which is complicated by the inherent flexibility of proteins. In the absence of small molecule ligands, proteins are complementary to surface …

Rate Law For Photoelectrochemical Water Splitting Over Cuo, Bo-Yuan Gao, Wen-Hua Leng

Journal of Electrochemistry

Photocatalytic splitting of water over p-type semiconductors is a promising strategy for production of hydrogen. However, the determination of rate law is rarely reported. To this purpose, copper oxide (CuO) is selected as a model photocathode in this study, and the photogenerated surface charge density, interfacial charge transfer rate constant and their relation to the water reduction rate (in terms of photocurrent) were investigated by a combination of (photo)electrochemical techniques. The results showed that the charge transfer rate constant is exponential-dependent on the surface charge density, and that the photocurrent equals to the product of the charge transfer rate constant …

Winning Results Of The 2nd Xiamen University Short Video Abstract Contest For Science And Technology Papers, Editorial Office Of J.Electrochem.

Journal of Electrochemistry

No abstract provided.

Winning Works From Journal Of Electrochemistry: The 2nd Xiamen University Short Video Abstract Contest For Science And Technology Journal Papers, Editorial Office Of J.Electrochem.

Journal of Electrochemistry

No abstract provided.

2024 Electrochemical Research Paradigm Summer School Was Successfully Held, Editorial Office Of J.Electrochem.

Journal of Electrochemistry

No abstract provided.

2024 World Fuel Cell Conference Held In Ningbo, Zhejiang, Editorial Office Of J.Electrochem.

Journal of Electrochemistry

No abstract provided.

Upcoming Meeting-The 1st Young Investigator Symposium On Electrosynthesis, Chinese Chemical Society, Editorial Office Of J.Electrochem.

Journal of Electrochemistry

No abstract provided.

Data-Driven Viewpoint For Developing Next-Generation Mg-Ion Solid-State Electrolytes, Fang-Ling Yang, Ryuhei Sato, Eric Jian-Feng Cheng, Kazuaki Kisu, Qian Wang, Xue Jia, Shin-Ichi Orimo, Hao Li

Journal of Electrochemistry

Magnesium (Mg) is a promising alternative to lithium (Li) in solid-state batteries due to its abundance and high theoretical volumetric capacity. However, the sluggish Mg-ion conduction in the lattice of solid-state electrolytes (SSEs) is one of the key challenges that hamper the development of Mg-ion solid-state batteries. Though various Mg-ion SSEs have been reported in recent years, key insights are hard to be derived from a single literature report. Besides, the structure-performance relationships of Mg-ion SSEs need to be further unraveled to provide a more precise design guideline for SSEs. In this Viewpoints article, we analyze the structural characteristics of …

First Announcement Of 76th Annual Meeting Of The International Society Of Electrochemistry, Editorial Office Of J.Electrochem.

Journal of Electrochemistry

No abstract provided.

Theoretical Spectroscopic Predictions Of Electronically Excited States, Noah R. Garrett

Honors Theses

The quest for faster computation of anharmonic vibrational frequencies of both ground and excited electronic states has led to combining coupled cluster theory harmonic force constants with density functional theory (DFT) cubic and quartic force constants for defining a quartic force field (QFF) utilized in conjunction with vibrational perturbation theory at second order (VPT2). This work shows that explicitly correlated coupled cluster theory at the singles, doubles, and perturbative triples level [CCSD(T)-F12] provides accurate anharmonic vibrational frequencies and rotational constants when conjoined with any of B3LYP, CAM-B3LYP, BHandHLYP, PBE0, and ωB97XD for roughly one-quarter of the computational time of the …

Computational Study Of Fluorescent Molecular Probes For The Early Detection Of Alzheimer's Disease, Gabriela Elizabeth Molina Aguirre

Open Access Theses & Dissertations

Alzheimer's disease is a debilitating brain disorder that affects memory, thinking, and behavior. It is the most prevalent form of dementia and the seventh leading cause of death in the United States. As, researchers have identified biomarkers that can indicate the presence of the disease many years before the first symptoms appear, so there is an opportunity for early detection and treatment follow-ups, which could significantly improve the quality of life for those affected by this disease.This dissertation investigates the relationship between molecular structure and optical properties of donor-bridge-acceptor (DBA) fluorescent molecular probes designed for detecting Amyloid-β and p-Tau protein …

Electrosprayed Serine Octamer Magic Number Cluster: Formation Via Gas Phase Assembly And Collision-Induced Dissociation, Vida Alinezhad

Electronic Thesis and Dissertation Repository

Magic number clusters refer to ion species that exhibit unusually high intensities in electrospray ionization (ESI) mass spectrometry (MS) experiments. The serine octamer cluster [Ser₈+H]⁺ is of special interest since its formation mechanism and structure remain controversial, although a recently proposed model in the literature represents a possible candidate structure. Nonetheless, the formation mechanism of [Ser₈+H]⁺ remains unexplored. Some hypotheses suggest that it may pre-exist in bulk solution, or that [Ser₈+H]⁺ can be a collision-induced dissociation (CID) product of large clusters formed in evaporating ESI droplets. We used ESI-MS, mobile proton …

Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes, Roberto M. Escobar, Abdurrahman C. Ateşin, Christian Müller, William D. Jones, Tülay Ateşin

Research Symposium

Carbon–carbon (C–C) bond activation has gained increased attention as a direct method for the synthesis of pharmaceuticals. Due to the thermodynamic stability and kinetic inaccessibility of the C–C bonds, however, activation of C–C bonds by homogeneous transition-metal catalysts under mild homogeneous conditions is still a challenge. Most of the systems in which the activation occurs either have aromatization or relief of ring strain as the primary driving force. The activation of unstrained C–C bonds of phosphaalkynes does not have this advantage. This study employs Density Functional Theory (DFT) calculations to elucidate Pt(0)-mediated C–CP bond activation mechanisms in phosphaalkynes. Investigating the …

Measurements Of Rate Constant For Electrode Reactions, Lian-Huan Han, Jia-Yao Guo, Miao-Miao Cui

Journal of Electrochemistry

Standard electron-transfer rate constant is one of the intrinsic properties for an electrochemical reaction, which is significant in the study of electrode kinetics. It is a key criterion for one to clarify the mechanism and pathway of a specific electrochemical reaction, and to screening and design the electrocatalysts and battery materials. Herein, we will introduce the measuring methods of rate constant for electrode reactions, including polarization curve, rotating disk electrode, ultramicroelectrode, scanning electrochemical microscopy, electrochemical impedance spectroscopy, current step, potential step and cyclic voltammetry, etc., to provide a guide to investigate electrode kinetics for graduate students and researchers in the …

Joint Time-Frequency Analysis: Taking Charge Penetration Depth And Current Spatial Distribution In The Single Pore As An Example, Nan Wang, Qiu-An Huang, Wei-Heng Li, Yu-Xuan Bai, Jiu-Jun Zhang

Journal of Electrochemistry

In recent years, joint time-frequency analysis has once again become a research hotspot. Supercapacitors have high power density and long service life, however, in order to balance between power density and energy density, two key factors need to be considered: (i) the specific surface area of the porous matrix; (ii) the electrolyte accessibility to the intra-pore space of porous carbon matrix. Electrochemical impedance spectra are extensively used to investigate charge penetration ratio and charge storage mechanism in the porous electrode for capacitance energy storage. Furthermore, similar results could be obtained by different methods such as stable-state analysis in the frequency …

Automated Workflow For Redox Potentials And Acidity Constants Calculations From Machine Learning Molecular Dynamics, Feng Wang, Jun Cheng

Journal of Electrochemistry

Redox potentials and acidity constants are key properties for evaluating the performance of energy materials. To achieve computational design of new generation of energy materials with higher performances, computing redox potentials and acidity constants with computational chemistry have attracted lots of attention. However, many works are done by using implicit solvation models, which is difficult to be applied to complex solvation environments due to hard parameterization. Recently, ab initio molecular dynamics (AIMD) has been applied to investigate real electrolytes with complex solvation. Furthermore, AIMD based free energy calculation methods have been established to calculate these physical chemical properties accurately. However, …

Confirmation Of Anomalous-Heat Report, Steven B. Krivit, Melvin H. Miles

Journal of Electrochemistry

This study identifies, for the first time, critical calculation errors made by Nathan Lewis and his co-authors, in their study presented on May 1, 1989, at the American Physical Society meeting in Baltimore, Maryland. Lewis et al. analysed calorimetrically measured heat results in nine experiments reported by Martin Fleischmann and his co-authors. According to the Lewis et al. analysis, each of the experiments, where calculated for no recombination, showed anomalous power losses. When we used the same raw data, our corrected calculations indicate that each experiment showed anomalous power gains. As such, these data suggest the possibility of a new, …

Rational Design Of Peptide-Based Materials Informed By Multiscale Molecular Dynamics Simulations, Dhwanit Rahul Dave

Dissertations, Theses, and Capstone Projects

The challenge of establishing a sustainable and circular economy for materials in medicine and technology necessitates bioinspired design. Nature's intricate machinery, forged through evolution, relies on a finite set of biomolecular building blocks with through-bond and through-space interactions. Repurposing these molecular building blocks requires a seamless integration of computational modeling, design, and experimental validation. The tools and concepts developed in this thesis pioneer new directions in peptide-materials design, grounded in fundamental principles of physical chemistry. We present a synergistic approach that integrates experimental designs and computational methods, specifically molecular dynamics simulations, to gain in-depth molecular insights crucial for advancing the …

The Top Ten Scientific Questions In Electrochemistry, Chinese Society Of Electrochemistry

Journal of Electrochemistry

1. How to Detect or Simulate the Dynamic Structural Changes of Complex Electrochemical Interfaces under In-Situ/Operando Conditions at the Microscale, and Establish Their Relationships with Macroscopic Electrochemical Performance?
2. How to Understand and Regulate the Nucleation and Growth of Metal Lithium at the Anode, and Develop Strategies for Suppressing Dendrite Formation？
3. How to Obtain High-Performance Alkali-Metal-Ion Solid-State Electrolytes for Solid State Batteries?
4. How to Develop Aqueous Battery Systems with High Energy Density and Multi-Electron Transfer Reaction？
5. How to Rationally Design Efficient and Long-Lasting Low/Non-Platinum Electrocatalysts and Their Large-Scale Production?
6. How to Construct High-Efficiency Three-Phase Interface and Gain Insights into Enhanced Charge/Mass Transportation …

Phenanthrene Jamboree, Alexander D. Roth

Honors Theses

Using cyclopropanated and cyclobutanated phenanthrene precursors, our hero embarks on a mission to find as many reactive intermediates as possible. Fraught with danger, romance, and mangosteens, Anderson calls this work 'monstrous' and 'alarming.'

Assessing Interatomic Potentials For Molecular Dynamics Simulation Of Soybean Oil Pyrolysis, Tanner Garrett Rust

MSU Graduate Theses

The world today relies on hydrocarbon combustion for many reasons, including its high energy density that provides ease of transportation. However, hydrocarbons sourced from fossil fuels are not expected to last forever. Biodiesel, a renewable alternative, has many attractive benefits but comes with other downsides. Biodiesel can gel in cold environments and may leave residue in an engine. Pyrolysis of biodiesel has shown promise in addressing these common detriments. Inducing pyrolysis on biodiesel feedstock (commonly soybean oil in the USA) would be an attractive option presuming it continues to produce fossil fuel analogs similar to biodiesel pyrolysis. Herein, Langevin molecular …

Spiral Wave Teleportation And Multiplex Network Synchronization In Light Sensitive Belousov-Zhabotinsky Systems, Shannyn Alicia Tyler

Graduate Theses, Dissertations, and Problem Reports

We experimentally and computationally investigate dynamical behaviors in excitable and oscillatory media using light sensitive Belousov-Zhabotinsky (BZ) systems. These systems are not in a state of thermodynamic equilibrium, and have been proven to show various interesting phenomena including spatiotemporal patterns, self-organization, and chaos. We utilize the BZ reaction, a nonlinear chemical reaction, known for its relaxation-type oscillations, to explore the dynamics of these systems.

We examine spiral wave teleportation in an excitable media as an effective alternate defibrillation method. Spiral waves have emerged as a key phenomenon associated with the initiation and persistence of cardiac arrhythmias. Using a light sensitive …

Experimental And Chemical Modeling Of Applied Dc Electric Field Induced H2 – Air Axisymmetric Laminar Co-Flow Diffusion Flames With Low Carbon Impurities, Susith Dilshan Pathmasiri Gunamuni Halowitage

Graduate Theses, Dissertations, and Problem Reports

The effect of externally applied DC electric fields on flame structure was investigated in a stationary atmospheric axisymmetric laminar H₂–Air flame with less than 100 ppm carbon equivalent impurities. Flame OH chemiluminescence signals were recorded using a UV-sensitive CCD array as a function of voltage (+10 to -10 kV) applied to a stainless-steel ring electrode placed around the burner nozzle. Changes in chemiluminescence signal are reported as a function of electrode height above the burner, airflow, and fuel composition. Significant changes in OH* distributions were observed for voltages below -5 kV. Under optimum conditions, the height of the …