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A Molecular Dynamics Study Of Polymer Chains In Shear Flows And Nanocomposites, Venkat Bala 2022 The University of Western Ontario

A Molecular Dynamics Study Of Polymer Chains In Shear Flows And Nanocomposites, Venkat Bala

Electronic Thesis and Dissertation Repository

In this work we study single chain polymers in shear flows and nanocomposite polymer melts extensively through the use of large scale molecular dynamics simulations through LAMMPS. In the single polymer chain shear flow study, we use the Lattice Boltzmann method to simulate fluid dynamics and also include thermal noise as per the \emph{fluctuation-dissipation} theorem in the system. When simulating the nanocomposite polymer melts, we simply use a Langevin thermostat to mimic a heat bath. In the single polymer in shear flow study we investigated the margination of a single chain towards solid surfaces and how strongly the shear ...


Contributions Of Vibrational Spectroscopy To Virology: A Review, Iqra Chaudhary, Naomi Jackson, Denise Denning, Luke O'Neill, Hugh Byrne 2022 Technological University Dublin

Contributions Of Vibrational Spectroscopy To Virology: A Review, Iqra Chaudhary, Naomi Jackson, Denise Denning, Luke O'Neill, Hugh Byrne

Articles

Vibrational spectroscopic techniques, both infrared absorption and Raman scattering, are high precision, label free analytical techniques which have found applications in fields as diverse as analytical chemistry, pharmacology, forensics and archeometrics and, in recent times, have attracted increasing attention for biomedical applications. As analytical techniques, they have been applied to the characterisation of viruses as early as the 1970s, and, in the context of the coronavirus disease 2019 (COVID-19) pandemic, have been explored in response to the World Health Organisation as novel methodologies to aid in the global efforts to implement and improve rapid screening of viral infection. This review ...


Scale-Free Behavioral Dynamics Directly Linked With Scale-Free Cortical Dynamics, Sabrina Jones 2022 University of Arkansas, Fayetteville

Scale-Free Behavioral Dynamics Directly Linked With Scale-Free Cortical Dynamics, Sabrina Jones

Physics Undergraduate Honors Theses

In organisms, an interesting phenomenon occurs in both behavior and neuronal activity: organization with fractal, scale-free fluctuations over multiple spatiotemporal orders of magnitude (1,2). In regard to behavior, this sort of complex structure-- which manifests itself from small scale fidgeting to purposeful, full body movements-- may support goals such as foraging (3-6), visual search (4), and decision making (7,8). Likewise, the presence of this sort of structure in the cerebral cortex in the form of spatiotemporal cascades, coined “neuronal avalanches,” may offer optimal information transfer (9). Thus, when considering the functional relationship between the cerebral cortex and movements ...


Ongoing Calculus In The Cerebral Cortex, Luke Long 2022 University of Arkansas, Fayetteville

Ongoing Calculus In The Cerebral Cortex, Luke Long

Physics Undergraduate Honors Theses

Various modes of neuronal computations have long been theorized to be possible based on the structure and geometry of the brain. These computations also seem necessary for many of the integral functions of the brain, like information processing and regulatory processes in the body. However, experimental data directly supporting these claims have been rare.

In this study, data collected in mice from a large number of neurons over a long period of time provided the opportunity to search for some of these computations, specifically change detection and squaring calculations. Using Matlab, the goal of this analysis was to find statistically ...


Combining Pharmacokinetics And Vibrational Spectroscopy: Mcr-Als Hard-And-Soft Modelling Of Drug Uptake In Vitro Using Tailored Kinetic Constraints, David Perez-Guaita, Guillermo Quintas, Zeineb Farhane, Roma Tauler, Hugh Byrne 2022 Technological University Dublin

Combining Pharmacokinetics And Vibrational Spectroscopy: Mcr-Als Hard-And-Soft Modelling Of Drug Uptake In Vitro Using Tailored Kinetic Constraints, David Perez-Guaita, Guillermo Quintas, Zeineb Farhane, Roma Tauler, Hugh Byrne

Articles

Raman microspectroscopy is a label-free technique which is very suited for the investigation of pharmacokinetics of cellular uptake, mechanisms of interaction, and efficacies of drugs in vitro. However, the complexity of the spectra makes the identification of spectral patterns associated with the drug and subsequent cellular responses difficult. Indeed, multivariate methods that relate spectral features to the inoculation time do not normally take into account the kinetics involved, and important theoretical information which could assist in the elucidation of the relevant spectral signatures is excluded. Here, we propose the integration of kinetic equations in the modelling of drug uptake and ...


Prediction Of Pathogenic Mutations In Spermine/Spermidine Synthases, Shannon Bonomi 2022 Clemson University

Prediction Of Pathogenic Mutations In Spermine/Spermidine Synthases, Shannon Bonomi

All Theses

As genetic technology and information become continuously more sophisticated and applied to the prevention and treatment of diseases, the need to understand the effects of genetic variants becomes an important task with regards to assessing disease risk. In the specific case of intellectual disabilities, prenatal screenings is an important diagnostic tool that prepares families and health professionals for the arrival of a child who may need immediate, specialized care. Cell Free DNA screenings are routine for determining sex and provide the opportunity to discover genetic anomalies. However, this has little value unless mutations can be recognized as pathogenic and are ...


Supertertiary Structural Dynamics Modulate Function In Postsynaptic Density Protein 95, George L. Hamilton III 2022 Clemson University

Supertertiary Structural Dynamics Modulate Function In Postsynaptic Density Protein 95, George L. Hamilton Iii

All Dissertations

Proteins, RNA, and DNA serve as the primary sub-cellular machinery that give rise to the necessary functions of life. The long-standing paradigm has been that the structures of biomolecules, or the arrangement of the subunits that make up a biomolecule, determine biological function. However, biomolecules are not static objects. Instead, they often undergo structural rearrangements that are crucial to enabling and regulating their functions. In my thesis I present several studies of the interplay between the structures, dynamics, and functions of biomolecules that combine experimental fluorescence spectroscopy and computational methods to probe these systems at the single-molecule level. In particular ...


Estimating The Analytical Performance Of Raman Spectroscopy For Quantification Of Active Ingredients In Human Stratum Corneum, Hichem Kichou, Emilie Munnier, Yuri Dancik, Kamilia Kemel, Hugh Byrne, Ali Tfayli, Dominique Bertrand, Martin Soucé, Igor Chourpa, Franck Bonnier 2022 Universite de Tours

Estimating The Analytical Performance Of Raman Spectroscopy For Quantification Of Active Ingredients In Human Stratum Corneum, Hichem Kichou, Emilie Munnier, Yuri Dancik, Kamilia Kemel, Hugh Byrne, Ali Tfayli, Dominique Bertrand, Martin Soucé, Igor Chourpa, Franck Bonnier

Articles

Confocal Raman microscopy (CRM) has become a versatile technique that can be applied routinely to monitor skin penetration of active molecules. In the present study, CRM coupled to multivariate analysis (namely PLSR—partial least squares regression) is used for the quantitative measurement of an active ingredient (AI) applied to isolated (ex vivo) human stratum corneum (SC), using systematically varied doses of resorcinol, as model compound, and the performance is quantified according to key figures of merit defined by regulatory bodies (ICH, FDA, and EMA). A methodology is thus demonstrated to establish the limit of detection (LOD), precision, accuracy, sensitivity (SEN ...


Azo-Dye-Functionalized Polycarbonate Membranes For Textile Dye And Nitrate Ion Removal, Carrie Cockerham, Ashton Caruthers, Jeremy McCloud, Laura Fortner, Sungmin Youn, Sean P. McBride 2022 Marshall University

Azo-Dye-Functionalized Polycarbonate Membranes For Textile Dye And Nitrate Ion Removal, Carrie Cockerham, Ashton Caruthers, Jeremy Mccloud, Laura Fortner, Sungmin Youn, Sean P. Mcbride

Physics Faculty Research

Challenges exist in the wastewater treatment of dyes produced by the world’s growing textiles industry. Common problems facing traditional wastewater treatments include low retention values and breaking the chemical bonds of some dye molecules, which in some cases can release byproducts that can be more harmful than the original dye. This research illustrates that track-etched polycarbonate filtration membranes with 100-nanometer diameter holes can be functionalized with azo dye direct red 80 at 1000 µM, creating a filter that can then be used to remove the entire negatively charged azo dye molecule for a 50 µM solution of the same ...


Physics 516: Electromagnetic Phenomena (Spring 2022), Philip C. Nelson 2022 University of Pennsylvania

Physics 516: Electromagnetic Phenomena (Spring 2022), Philip C. Nelson

Department of Physics Papers

These course notes are made publicly available in the hope that they will be useful. All reports of errata will be gratefully received. I will also be glad to hear from anyone who reads them, whether or not you find errors: pcn@upenn.edu.


Seizure Prediction In Epilepsy Patients, Gary Dean Cravens 2022 Nova Southeastern University

Seizure Prediction In Epilepsy Patients, Gary Dean Cravens

NSU REACH and IPE Day

Purpose/Objective: Characterize rigorously the preictal period in epilepsy patients to improve the development of seizure prediction techniques. Background/Rationale: 30% of epilepsy patients are not well-controlled on medications and would benefit immensely from reliable seizure prediction. Methods/Methodology: Computational model consisting of in-silico Hodgkin-Huxley neurons arranged in a small-world topology using the Watts-Strogatz algorithm is used to generate synthetic electrocorticographic (ECoG) signals. ECoG data from 18 epilepsy patients is used to validate the model. Unsupervised machine learning is used with both patient and synthetic data to identify potential electrophysiologic biomarkers of the preictal period. Results/Findings: The model has ...


A Microfluidic Approach For Synthesis And Kinetic Profiling Of Branched Gold Nanostructures, Qi Cai, Valentina Castagnola, Luca Boselli, Alirio Moura, Hender Lopez, Wei Zhang, João M. de Araújo, Kenneth A. Dawson 2022 University College Dublin

A Microfluidic Approach For Synthesis And Kinetic Profiling Of Branched Gold Nanostructures, Qi Cai, Valentina Castagnola, Luca Boselli, Alirio Moura, Hender Lopez, Wei Zhang, João M. De Araújo, Kenneth A. Dawson

Articles

Automatized approaches for nanoparticle synthesis and characterization represent a great asset to their applicability in the biomedical field by improving reproducibility and standardization, which help to meet the selection criteria of regulatory authorities. The scaled-up production of nanoparticles with carefully defined characteristics, including intrinsic morphological features, and minimal intra-batch, batch-to-batch, and operator variability, is an urgent requirement to elevate nanotechnology towards more trustable biological and technological applications. In this work, microfluidic approaches were employed to achieve fast mixing and good reproducibility in synthesizing a variety of gold nanostructures. The microfluidic setup allowed exploiting spatial resolution to investigate the growth evolution ...


Quantitative Raman Analysis Of Carotenoid Protein Complexes In Aqueous Solution, Joy Udensi, Ekaterina Loskutova, James Loughman, Hugh Byrne 2022 Technological University Dublin

Quantitative Raman Analysis Of Carotenoid Protein Complexes In Aqueous Solution, Joy Udensi, Ekaterina Loskutova, James Loughman, Hugh Byrne

Datasets

Carotenoids are naturally abundant fat-soluble pigmented compounds, with dietary, antioxidant and vision protection advantages. The dietary carotenoids, Beta Carotene, Lutein and Zeaxanthin, complexed with in bovine serum albumin (BSA) in aqueous solution, were explored using Raman spectroscopy to differentiate and quantify their spectral signatures. UV visible absorption spectroscopy was employed to confirm the linearity of responses over the concentration range employed (0.05-1mg/ml) and, of the 4 source wavelengths, 785nm, 660nm, 532nm, 473nm, 532nm was chosen to provide the optimal response. After preprocessing to remove water and BSA contributions, and correct for self-absorption, a partial least squares model with ...


Characterization Of Nanoparticles Using Inductively-Coupled Plasma Mass Spectrometry, Jabez D. Campbell 2022 Missouri State University

Characterization Of Nanoparticles Using Inductively-Coupled Plasma Mass Spectrometry, Jabez D. Campbell

MSU Graduate Theses

Nanomaterials are a relatively new class of materials that have many applications which span a wide host of fields from medical products to consumer products. The possible compositions and forms of nanomaterials are just as varied as the applications. Therefore, a versatile characterization method is needed for researchers and regulators alike to ensure nanomaterials are properly used. Single Particle Inductively Coupled Plasma Mass Spectrometry (SP-ICP-MS) is a functional method that could fill the characterization need in the nanomaterial research field. Using data from both SP-ICP-MS tests and data from literature established characterization methods, the viability of making SP-ICP-MS the standard ...


Self-Assembly Of Black Cumin Oil-Based Nanoemulsion On Various Surfactants: A Molecular Dynamics Study, Aulia Fikri Hidayat, Taufik Muhammad Fakih 2021 Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Islam Bandung, Bandung 40116, Indonesia

Self-Assembly Of Black Cumin Oil-Based Nanoemulsion On Various Surfactants: A Molecular Dynamics Study, Aulia Fikri Hidayat, Taufik Muhammad Fakih

Makara Journal of Science

Black cumin is commonly used as traditional medicine due to its wide range of pharmacological potential. Black cumin oil (BCO) was often prepared as nanoemulsion to improve its solubility, stability, and bioavailability. This study was conducted to investigate the molecular behavior as well as structural evolution of BCO-surfactant systems during self-assembly micellization using molecular dynamics (MD) simulations. Several BCO constituents and variations of surfactants were employed to model BCO-surfactant systems. 50 ns of MD simulations were performed to elucidate their evolution of structures and physicochemical properties during formation. Results showed that BCO-tween20 and BCO-lecithin were able to form spherical-shaped micelles ...


A Nanoscale Shape-Discovery Framework Supporting Systematic Investigations Of Shape-Dependent Biological Effects And Immunomodulation, Wei Zhang, Hender Lopez, Luca Boselli, Paolo Bigini, André Perez-Potti, Zengchun Xie, Valentina Castagnola, Qi Cai, Camila P. Silveira, Joao M. de Araujo, Laura Talamini, Nicolò Panini, Giuseppe Ristagno, Martina B. Violatto, Stéphanie Devineau, Marco P. Monopoli, Mario Salmona, Valeria A. Giannone, Sandra Lara, Kenneth A. Dawson, Yan Yan 2021 University College Dublin

A Nanoscale Shape-Discovery Framework Supporting Systematic Investigations Of Shape-Dependent Biological Effects And Immunomodulation, Wei Zhang, Hender Lopez, Luca Boselli, Paolo Bigini, André Perez-Potti, Zengchun Xie, Valentina Castagnola, Qi Cai, Camila P. Silveira, Joao M. De Araujo, Laura Talamini, Nicolò Panini, Giuseppe Ristagno, Martina B. Violatto, Stéphanie Devineau, Marco P. Monopoli, Mario Salmona, Valeria A. Giannone, Sandra Lara, Kenneth A. Dawson, Yan Yan

Articles

Since it is now possible to make, in a controlled fashion, an almost unlimited variety of nanostructure shapes, it is of increasing interest to understand the forms of biological control that nanoscale shape allows. However, a priori rational investigation of such a vast universe of shapes appears to present intractable fundamental and practical challenges. This has limited the useful systematic investigation of their biological interactions and the development of innovative nanoscale shape-dependent therapies. Here, we introduce a concept of biologically relevant inductive nanoscale shape discovery and evaluation that is ideally suited to, and will ultimately become, a vehicle for machine ...


Pd Doped Sno2 Resistive Film As A Non-Enzymatic Glucose Sensor, Salim F. Bamsaoud, Sandhya Rani, R. N. Karekar Prof., S. W. Gosavi 2021 College of Science, Hadhramout University

Pd Doped Sno2 Resistive Film As A Non-Enzymatic Glucose Sensor, Salim F. Bamsaoud, Sandhya Rani, R. N. Karekar Prof., S. W. Gosavi

Hadhramout University Journal of Natural & Applied Sciences

A new sugar sensor based on metal oxide is presented here. The variation on the sensor resistance is studied against different glucose and fructose concentrations (1 - 360 mg/dl). The study is done for three different resistive films (i) pristine palladium oxide (PdOx); (ii) tin oxide (SnO2) and (iii) palladium doped tin oxide (Pd-SnO2). The chemical reactions of glucose and fructose with surface species were studied. Pd-SnO2 films show an excellent and reliable response to glucose and fructose solution in comparison with the bare films (PdOx and SnO2). Sensor performance was checked for the blood of normal (120 mg/d ...


Hobby Grade Lithium-Ion Batteries For Spacecraft Applications: Establishing An Automated Electrical Characteristics Testing Procedure For Flight Acceptance Of Non-Space-Grade Small Secondary Batteries, Braidon Hughes 2021 University of Arkansas, Fayetteville

Hobby Grade Lithium-Ion Batteries For Spacecraft Applications: Establishing An Automated Electrical Characteristics Testing Procedure For Flight Acceptance Of Non-Space-Grade Small Secondary Batteries, Braidon Hughes

Graduate Theses and Dissertations

Li-ion batteries are widely used due to the large amount of rechargeable energy they pack into a small, light package. This higher energy density makes Li-ion batteries ideal for small satellite applications, specifically CubeSats. CubeSats have grown in popularity in higher level education due to the National Aeronautics and Space Administration’s implementation of the Cube Satellite Launch Initiative, making it easier and cheaper to conduct small, low orbit missions. Because these CubeSats are occupying the same space as a crewed spacecraft, it is imperative that they are safe. There are numerous reports of Li-ion batteries creating fires that result ...


Investigation Of Optical And Structural Properties Of Gesn Heterostructures, Oluwatobi Gabriel Olorunsola 2021 University of Arkansas, Fayetteville

Investigation Of Optical And Structural Properties Of Gesn Heterostructures, Oluwatobi Gabriel Olorunsola

Graduate Theses and Dissertations

Silicon (Si)-based optoelectronics have gained traction due to its primed versatility at developing light-based technologies. Si, however, features indirect bandgap characteristics and suffers relegated optical properties compared to its III-V counterparts. III-Vs have also been hybridized to Si platforms but the resulting technologies are expensive and incompatible with standard complementary-metal-oxide-semiconductor processes. Germanium (Ge), on the other hand, have been engineered to behave like direct bandgap material through tensile strain interventions but are well short of attaining extensive wavelength coverage. To create a competitive material that evades these challenges, transitional amounts of Sn can be incorporated into Ge matrix to ...


Analysis Of Bacteriorhodopsin Suspended In A Bilayer Lipid Membrane, Moath Alhejji 2021 University of Arkansas, Fayetteville

Analysis Of Bacteriorhodopsin Suspended In A Bilayer Lipid Membrane, Moath Alhejji

Graduate Theses and Dissertations

The bacteriorhodopsin protein’s unique characteristic of proton pumping can convert light energy to electric energy. The aim of this research was to generate photocurrent using bacteriorhodopsin in a bi-layer lipid membrane. Lipid monolayer and bilayer were formed using painting and folding methods, respectively. Capacitance and resistance of the lipid membranes were measured and used to validate the best methodology. My results show that the folding method is more efficient in incorporating Bacteriorhodopsin. The photocurrent was generated by illuminating a green laser (532 nm) on the bilayer lipid membranes. The patch clamp electrophysiology technique was used to apply voltage across ...


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