Predicting Rheology Of Uv-Curable Nanoparticle Ink Components And Compositions For Inkjet Additive Manufacturing,
2024
California Polytechnic State University, San Luis Obispo
Predicting Rheology Of Uv-Curable Nanoparticle Ink Components And Compositions For Inkjet Additive Manufacturing, Cameron D. Lutz
Master's Theses
Inkjet additive manufacturing is the next step toward ubiquitous manufacturing by enabling multi-material printing that can exhibit various mechanical, electronic, and thermal properties. These characteristics are realized in the careful formulation of the inks and their functional materials, but there are many constraints that need to be satisfied to allow optimal jetting performance and build quality when used in an inkjet 3-D printer. Previous research has addressed the desirable rheology characteristics to enable stable drop formation and how the metallic nanoparticles affect the viscosity of inks. The contending goals of increasing nanoparticle-loading to improve material deposition rates while trying to …
Advancing Coupled Cluster Methods: Tensor Factorization And Analytic Gradient Implementation,
2024
Southern Methodist University
Advancing Coupled Cluster Methods: Tensor Factorization And Analytic Gradient Implementation, Tingting Zhao
Chemistry Theses and Dissertations
With the rapid advancement of computing capabilities, computational chemistry has become increasingly indispensable in both experiment design and the interpretation of experimental outcomes. Wave-function-based quantum mechanistic methods are highly sought after for their ability to provide high-accuracy data and their potential for systematic improvement. However, to extend their applicability to larger molecules, it is essential to employ rank-reducing approximations to these methods. This dissertation dedicates Chapters Three and Four to the development of rank-reduced methodologies. Additionally, beyond single-point energies, molecular geometries and properties of molecule-excited states hold paramount importance across diverse fields of chemistry. Hence, Chapter Five presents the work …
Theoretical Spectroscopic Predictions Of Electronically Excited States,
2024
University of Mississippi
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 …
Modeling Sex-Specific Changes In Myocardial Fibrosis,
2024
University of Arkansas, Fayetteville
Modeling Sex-Specific Changes In Myocardial Fibrosis, Grace Martin
Chemical Engineering Undergraduate Honors Theses
Heart disease the leading cause of death for both men and women in the United States. Cardiac fibrosis, or accumulation of extracellular matrix proteins in the heart, can occur after a heart attack and increase the risk for further complications. Current treatments for heart disease do not include extracellular matrix regulators, partly due to the complicated signaling network responsible for the production of these proteins. By using a computational model of the signaling network in cardia fibroblasts, the relationship between particular molecules and downstream extracellular matrix production can be examined.
Biological sex is an important factor for cardiac health and …
Modeling Group 3 Medulloblastoma: Describing The Interconnected Pathway Of The Most Common Pediatric Brain Cancer,
2024
William & Mary
Modeling Group 3 Medulloblastoma: Describing The Interconnected Pathway Of The Most Common Pediatric Brain Cancer, Amber Cantú
Undergraduate Honors Theses
Group 3 medulloblastoma is one of the most common pediatric brain cancers. Affecting infants and children, this cancer has the worst prognosis of the medulloblastoma group. Current treatments use surgical resection, radiation, and chemotherapy to afflict the cancer, however no cure has been found. This project aims to model one of the many pathways being investigated in Group 3 medulloblastoma which may be used to synthesize future treatments. Specifically, showing the interconnections between various precursors of BCL-xL, an antiapoptotic protein, and how these factors influence the progression of the disease. Scientific databases were used to find previous research articles which …
Computational Study Of Fluorescent Molecular Probes For The Early Detection Of Alzheimer's Disease,
2024
University of Texas at El Paso
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 …
Modelling Terrestrial And Potential Extraterrestrial Photopigments Via Density Functional Theory,
2024
Florida Institute of Technology
Modelling Terrestrial And Potential Extraterrestrial Photopigments Via Density Functional Theory, Dorothea Illner
Theses and Dissertations
In the search for extraterrestrial life, biosignatures play a crucial role in identifying its putative traces. A commonly known and robust biosignature is the Vegetation Red Edge (VRE), which can be described as a sharp increase of reflectance observed from a planet and stems from the light absorption of photopigments in specific regions in the electromagnetic spectrum. For Earth, this VRE is known to occur around 700 nm, however, if the photopigments absorb light in different regions and have different structures the VRE could experience a wavelenght shift.
In this work, Chlorophyll a and a potential photopigment precursor called Phot0 …
Methods For Computing Rovibrational Spectral Data With Applications To Inorganic Oxides And Hydrocarbons,
2024
University of Mississippi
Methods For Computing Rovibrational Spectral Data With Applications To Inorganic Oxides And Hydrocarbons, Alexandria Watrous
Honors Theses
Computational chemistry focuses on finding solutions to the time-independent Schrödinger equation for systems of interest to study their molecular properties such as rovibrational spectral data. Any molecule containing more than one electron cannot be solved explicitly but coupled cluster theory offers one of the best approximations. One such application of this method is to molecules of astrochemical interest to support observation and experimental data. Chapters 2, 3, and 4 look at the performance of new couple cluster theory methods including composite and hybrid methods for ground and excited state rovibrational data. Chapters 5 - 9 use the previously mentioned methods …
Unlocking The Secret To Weight Loss: Discovering The Most Effective Green Tea Products,
2024
Fort Hays State University
Unlocking The Secret To Weight Loss: Discovering The Most Effective Green Tea Products, Seoyeon Kim
SACAD: John Heinrichs Scholarly and Creative Activity Days
To find the most effective green tea product that can replace
weight loss drugs, we compared the amount of catechin in six
different green tea products. The result was green tea latte
powder contained a significantly small amount of catechin
compared to other products, and the dried pearl green tea leaves
had the highest amount of catechin. Also, the unexpected result
was that green tea supplements had less amount of catechin
compared to dried leaves or even tea bags that are commonly
sold in markets.
Accurate Characterization Of Binding Kinetics And Allosteric Mechanisms For The Hsp90 Chaperone Inhibitors Using Ai-Augmented Integrative Biophysical Studies,
2024
ShanghaiTech University
Accurate Characterization Of Binding Kinetics And Allosteric Mechanisms For The Hsp90 Chaperone Inhibitors Using Ai-Augmented Integrative Biophysical Studies, Chao Xu, Xianglei Zhang, Lianghao Zhao, Gennady M. Verkhivker, Fang Bai
Mathematics, Physics, and Computer Science Faculty Articles and Research
The binding kinetics of drugs to their targets are gradually being recognized as a crucial indicator of the efficacy of drugs in vivo, leading to the development of various computational methods for predicting the binding kinetics in recent years. However, compared with the prediction of binding affinity, the underlying structure and dynamic determinants of binding kinetics are more complicated. Efficient and accurate methods for predicting binding kinetics are still lacking. In this study, quantitative structure–kinetics relationship (QSKR) models were developed using 132 inhibitors targeting the ATP binding domain of heat shock protein 90α (HSP90α) to predict the dissociation rate …
Development Of On-The-Fly Quasi-Steady State Approximation For Chemical Kinetics In Cfd,
2024
Embry-Riddle Aeronautical University
Development Of On-The-Fly Quasi-Steady State Approximation For Chemical Kinetics In Cfd, Abhinav Balamurugan
Doctoral Dissertations and Master's Theses
This study analyzes the feasibility of On-The-Fly Quasi-Steady-State Approximation (OTF-QSSA) application for solving chemical kinetics within Computational Fluid Dynamics (CFD) simulations, aiming to reduce the computational demand of detailed mechanisms. An algorithm that dynamically identifies and designates Quasi-Steady-State (QSS) species at specific grid locations and instances during the simulation was developed. With this information, our method pseudo-delays the advancement of concentrations for these QSS species—effectively setting their rate of concentration change to zero for a set number iteration before updating using the detailed mechanism and thereby omitting the computationally intensive processes typically required for their calculation during those skipped iteration. …
In Silico Analysis Of C-Type Lectins As Co-Infection Receptors Of Dengue And Chikungunya Viruses In Aedes Aegypti,
2024
Biology Program, Faculty of Tarbiyah and Education, Islamic State University of Mataram, Mataram 83125, Indonesia
In Silico Analysis Of C-Type Lectins As Co-Infection Receptors Of Dengue And Chikungunya Viruses In Aedes Aegypti, Munawir Sazali, R. C. Hidayat Soesilohadi, Nastiti Wijayanti, Tri Wibawa, Arif Nur Muhammad Ansori
Makara Journal of Science
Aedes aegypti is a primer vector of dengue virus (DENV) and chikungunya virus (CHIKV). The susceptibility of mosquitoes to DENV and CHIKV depends on their recognition receptor of pathogens. C-type lectins (CTLs) are an important mediator of virus infection in A. aegypti. This study aims to identify potential receptors and determine the binding affinity between ligand–receptor interaction, CTLs and virus envelopes (DENV-1, 2, 3, and 4 and CHIKV) interaction based on in silico analysis. Sample sequences were obtained from GenBank (NCBI), and 10 CTLs were acquired from VectorBase. Homology modeling based on a minimum standard of 20% was processed …
Mechanistic Investigation Of C—C Bond Activation Of Phosphaalkynes With Pt(0) Complexes,
2024
The University of Texas Rio Grande Valley
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 …
Β-Sheets Mediate The Conformational Change And Allosteric Signal Transmission Between The Aslov2 Termini,
2024
Southern Methodist University
Β-Sheets Mediate The Conformational Change And Allosteric Signal Transmission Between The Aslov2 Termini, Sian Xiao, Mayar Terek Ibrahim, Gennady M. Verkhivker, Brian D. Zoltowski, Peng Tao
Mathematics, Physics, and Computer Science Faculty Articles and Research
Avena sativa phototropin 1 light-oxygen-voltage 2 domain (AsLOV2) is a model protein of Per-Arnt-Sim (PAS) superfamily, characterized by conformational changes in response to external environmental stimuli. This conformational change begins with the unfolding of the N-terminal A'α helix in the dark state followed by the unfolding of the C-terminal Jα helix. The light state is characterized by the unfolded termini and the subsequent modifications in hydrogen bond patterns. In this photoreceptor, β-sheets are identified as crucial components for mediating allosteric signal transmission between the two termini. Through combined experimental and computational investigations, the Hβ …
Investigating The Structural Ensemble And Dynamic Interactions Of Protein Interacting With C-Kinase 1 (Pick1) Using Computational Tools,
2024
University of New Mexico - Main Campus
Investigating The Structural Ensemble And Dynamic Interactions Of Protein Interacting With C-Kinase 1 (Pick1) Using Computational Tools, Amy E. Stevens
Chemistry and Chemical Biology ETDs
Protein Interacting with C Kinase-1 (PICK1) is a scaffolding protein that offers a promising solution to support individuals suffering from substance use disorders. While many efforts have been put towards identifying small-molecule drugs with the potential to target PICK1 and ultimately support individuals suffering from the effects of substance use disorders, all efforts have so far fallen short. The purpose of this work is to use computational tools to assist the design of a small-molecule inhibitor of PICK1 while also advancing the knowledge of its biological functions. This work provides information that is currently missing the field by (1) revealing …
Measurements Of Rate Constant For Electrode Reactions,
2024
Department of Mechanical and Electrical Engineering, Pen-Tung Sah Institute of Micro-Nano Science and Technology, Xiamen University, Xiamen 361005, Fujian, China
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 …
Confirmation Of Anomalous-Heat Report,
2024
New Energy Times 369-B 3rd St. #556, San Rafael, CA, 94901
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, …
Joint Time-Frequency Analysis: Taking Charge Penetration Depth And Current Spatial Distribution In The Single Pore As An Example,
2024
Institute for Sustainable Energy/College of Science, Shanghai University, Shanghai 201800, China
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,
2024
aState Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen 361005, Fujian, China
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, …
Evaluating The Reliability And Accuracy Of Alchemical Binding Free Energy Methods And Calculations,
2024
The Graduate Center, City University of New York
Evaluating The Reliability And Accuracy Of Alchemical Binding Free Energy Methods And Calculations, Fnu Sheenam
Dissertations, Theses, and Capstone Projects
Molecular recognition plays a crucial role in various biological processes, such as enzymatic reactions, signal transduction, and genetic information processing. Investigating how proteins selectively bind to their partners is an active research area, but there is a lack of experimental details on protein structures and interactions in molecular complexes. Computational techniques based on macromolecular structures offer a way to predict protein-ligand interactions and explore their recognition mechanisms. Estimating binding affinities, particularly through alchemical binding free energy calculations, has become valuable in supporting drug discovery. This work introduces new methodologies, utilizing the Alchemical Transfer Method, to address issues like poor convergence …