Polymer and Organic Materials Commons^™

Structure-Force Field Generator For Molecular Dynamics Simulations, Carlos M. Patiño, Lorena Alzate, Alejandro Strachan

The Summer Undergraduate Research Fellowship (SURF) Symposium

Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time and resources required. Other methods, such as molecular dynamics, allow the simplification of calculations by defining energy terms to describe multiple atom interactions without compromising accuracy significantly. A group of these energy terms is called a force field, and each force field has its own descriptions and parameters. The objective of this project was to develop a …

Usage Of Fomblin Y To Improve Water Repellence Of Surface Coatings, Shawn Pj Kirby, Jeffrey Alston, Andrew Guenthner

STAR Program Research Presentations

Fluoro-Decyl POSS (FDP) has shown strong potential as a water repellant surface coating. Additionally, Fomblin is a solvent believed to have the ability to control the crystallization of POSS compounds on surfaces. Controlling the crystallization is key to improving water repelling abilities of surfaces. Thus, dip coating FDP and Fomblin onto surfaces is being investigated for water repulsion, mechanical stability, and deposition feasibility. Relative water repelling abilities of different coatings were determined by measuring contact angle of surfaces with water. Coatings with and without POSS and Fomblin were compared. It was shown that the surfaces treated with both POSS and …

Usage Of Fomblin Y To Improve Water Repellence Of Surface Coatings, Shawn Pj Kirby, Jeffrey Alston, Andrew Guenthner

STAR Program Research Presentations

Fluoro-Decyl POSS (FDP) has shown strong potential as a water repellant surface coating. Additionally, Fomblin is a solvent believed to have the ability to control the crystallization of POSS compounds on surfaces. Controlling the crystallization is key to improving water repelling abilities of surfaces. Thus, dip coating FDP and Fomblin onto surfaces is being investigated for water repulsion, mechanical stability, and deposition feasibility. First, temperature dependence of solubility of Fluoro-Decyl POSS in Fomblin was tested using Dynamic Light Scattering. Relative water repelling abilities of different coatings were determined by measuring contact angle of surfaces with water. Coatings with and without …

Comparative Solubility Of Poss Compounds In Fomblin Y, Shawn Pj Kirby, Jeffrey Alston, Andrew Guenthner

STAR Program Research Presentations

Fluoro-Decyl POSS (FDP) has shown strong potential as a water repellant surface coating. Additionally, Fomblin is a solvent believed to have the ability to control the crystallization of POSS compounds on surfaces. Controlling the crystallization is key to improving water repelling abilities of surfaces. Thus, dip coating FDP and Fomblin onto surfaces is being investigated for water repulsion, mechanical stability, and deposition feasibility. However, in order for this to be successful, POSS must be soluble in Fomblin. Temperature dependence of solubility of Fluoro-Hexyl, Fluoro-Octyl, Fluoro-Decyl POSS in Fomblin was tested using Dynamic Light Scattering. The values were compared, and it …

Cellulose Reinforced Thermoplastic Composites By In-Situ Ring-Opening Polymerization, Shahab Kashani Rahimi

Dissertations

Over the past two decades, the increasing concern about the negative environmental impacts of synthetic materials has led to rising interests in utilizing renewable natural resources to develop polymer materials with comparable properties and performance to their synthetic counterparts. One of the major fields of interest is polymer composites where the replacement of synthetic fibers with bio renewable natural fibers is of great potential. However, the processing difficulties, in terms of fiber dispersion and thermal stability have limited the application of cellulosic fibers to polymers with low processing temperatures which are mostly hydrophobic polymers. As a result, the true reinforcing …

Membranes For Food And Bioproduct Processing, Alexandru Marius Avram

Graduate Theses and Dissertations

Modified membranes for process intensification in biomass hydrolysis

Production of biofuels and chemicals from lignocellulosic biomass is one of the leading candidates for replacement of petroleum based fuels and chemicals. However, conversion of lignocellulosic biomass into fuels and chemicals is not cost effective compared to the production of fuels and chemicals from crude oil reserves. Some novel and economically feasible approaches involve the use of ionic liquids as solvents or co-solvents, since these show improved solvation capability of cellulose over simple aqueous systems. Membranes offer unique opportunities for process intensification which involves fractionation of the resulting biomass hydrolysate leading to …

Molecular Dynamics Modeling And Simulation Of Bitumen Chemical Aging, Farshad Fallah

Department of Civil and Environmental Engineering: Dissertations, Theses, and Student Research

Chemical aging of asphalt binder leads to significant changes in its mechanical and rheological properties, resulting in poor pavement behavior and distress. Various laboratory methods have been used to simulate asphalt aging during the service life of the pavement. However, controversy exists regarding the capability of these methods to predict field aging, as various factors interact with the pavement during service and the mechanism behind aging is not fully understood. The two main outcomes of chemical aging are oxidation of asphalt molecules, and change in asphalt SARA (saturate, aromatic, resin, and asphaltene) fractions. Reaction of oxygen with asphalt components forms …

Synthesis,Structure And Properties Of Ruthenium Polypyridyl Metalloligand Based Metal-Organic Frameworks, Mamatha Polapally

Masters Theses & Specialist Projects

Metal-organic frameworks (MOFs) have been extensively studied because of their amazing applications in gas storage, purification, photocatalysis, chemical sensing, and imaging techniques. Ruthenium polypyridyl complexes have been broadly considered as photosensitizers for the conversion of solar energy and photoelectronic materials. With this aspect, we have synthesized three new ruthenium polypyridyl based MOFs ([Ru(H2bpc)Cu(bpc)(Hbpc)2(H2O)]·5H2O (1), [Ru(H2bpc)(Fe(bpc)(Hbpc)2(H2O)2]·6H2O (2) and [Ru(H2bpc)Ni(bpc)(Hbpc)2(H2O)2]·6H2O (3)) from ruthenium(III) chloride, bpc (2,2’- bipyridine-4,4’-dicarboxylic acid) ligand, and 3d M(II) metal ions (M(II)= Cu(II), Fe(II), Ni(II)). These MOFs were synthesized under hydro or solvothermal conditions by using water, ethanol or methanol as solvents. The crystal structures of the new compounds …

A Study In The Use Of Elastic Materials In Expandable Containment Units, Andrew J. Eisenman, Joby Anthony Iii, David Satagaj

Montview Journal of Research & Scholarship

The rigidity of materials in conjunction with the aspect of elasticity has been a concern of modern technologies and construction in recent centuries because of the advantages that expandable storage would bring to the fields of containment units with respect to population growth and space exploration. The world population is currently growing at an exponential rate, and as our population grows, the more important it will become to have containment units that can both contain large volumes of material as well as minuscule amounts of material without wasting space. In order accomplish this, we will need a new type of …

The Relationship Between Structural Parameters And Mechanical Properties Of Cactus Spines, Jorge Armando Martinez, Pamela Liz Szeto, Theresa Mae Stewart

Materials Engineering

Considering an increasing interest in renewable, biodegradable resources that exhibit excellent mechanical properties, 24 species of cactus spines were investigated using three-point bend testing, X-ray diffraction (XRD) for structural parameters, and scanning electron microscopy (SEM) to analyze fracture surfaces. Additionally, a density of about 1.3 g/cm3 was measured for each spine utilizing the displacement method, closely matching existing data from literature. The flexural modulus varied greatly between species, ranging from 1.22 GPa (Echinocactus polycephalus) to 43.58 GPa (Stenocereus thurberi). In addition, flexural strength and strain to failure was also measured for each spine. XRD analysis of …

Selective Depolymerization Of Industrial Hemp And Its Effects On Thermal Resistivity, Tanner J. Jolly

Materials Engineering

There is a growing shift within the construction materials industry towards green and sustainable building products. Spending in this area has increased 5 fold since 2011 to a total revenue of $70 billion. An area of particular interest has been aimed at replacing fiberglass batt insulation with cellulose. Cellulose is the most abundant polymer on earth, and has potential to replace petroleum derived insulations. This project explores the potential of selectively isolating cellulose by depolymerizing the support structures found in lignocellulosic materials – specifically lignin and hemicellulose. The current focus is on isolating cellulose from Cannibas sativa, but more …

Life Cycle Sustainability Analysis (Lcsa) Of Polymer-Based Piping For Plumbing Applications, Andy J. Rivas Bolivar

Senior Honors Projects, 2010-2019

Water conveyance systems play a critical role in modern developed areas. Polymer pipes have been used for about a century, and their convenient physical properties have positioned polymers as the leading material in the piping industry. Having such influence in the market means that changes in current material selection and manufacturing could lead to significant reductions in the footprint associated with their products. Currently, there are no comparative lifecycle assessments that evaluate the different polymer selections commercially available, which makes it hard to determine what products have the least impact on the environment. Understanding how such impacts are relative to …

An Investigation Of The Use Of Cerium And Polyhedral Oligomeric Silsesquioxanes For The Protection Of Polymeric Epoxy Compounds In The Low Earth Orbit Environment, Jessica Miriam Piness

Dissertations

Low Earth orbit presents many hazards for composites including atomic oxygen, UV radiation, thermal cycling, micrometeoroids, and high energy protons. Atomic oxygen and vacuum ultraviolet radiation are of concern for space-bound polymeric materials as they degrade the polymers used as matrices for carbon fiber composites, which are used in satellites and space vehicles due to their high strength to weight ratios. Epoxy-amine thermosets comprise a common class of matrix due to processability and good thermal attributes. Polyhedral oligomeric silsesquioxanes (POSS) have shown the ability to reduce erosion in polyimides, polyurethanes, and other polymers when exposed to atomic oxygen. The POSS …

Formation Of Nanostructured Epoxy Networks Containing Polyhedral Oligomeric Silsesquioxane (Poss) And Silica Nanoparticles, Amit K. Sharma

Dissertations

This dissertation is focused on structure-property-processing relationship studies based on well-defined polyhedral oligomeric silsesquioxane (POSS) modified epoxy networks to present a comprehensive understanding of hybrid network behavior. In this research, a monoamine functional POSS molecule is incorporated into the epoxy monomer as pendant unit to mimic common epoxy structures and then crosslinked to form well-defined epoxy hybrid networks. The POSS cages behave as nanosized pendant unit in the epoxy matrices, while the mass fraction of POSS cages is varied and the effects on physical properties are examined with respect to changes in network architecture.

A novel continuous reactor method is …

Design And Synthesis Of Polymer Brush Surfaces With Complex Molecular Architectures And Morphologies, Wei Guo

Dissertations

The combination of surface-initiated polymerization (SIP) and postpolymerization modification (PPM) is a powerful technique for the fabrication of functional soft surfaces. Better understanding the influence of the aforementioned factors on the PPM effectiveness is valuable for fulfilling the potential of the PPM approach for the fabrication of functional soft surfaces. Specifically, by carefully balancing modification reactivity and limitation of mass transport, polymer brush with composition heterogeneity and gradient along the normal direction of the surface otherwise unattainable by methods of direct polymerization can be fabricated via the PPM approach which opens doors to new routes to polymer brush with complex …

Effect Of Chain Rigidity On Network Architecture And Deformation Behavior Of Glassy Polymer Networks, Kyler Reser Knowles

Dissertations

Processing carbon fiber composite laminates creates molecular-level strains in the thermoset matrix upon curing and cooling which can lead to failures such as geometry deformations, micro-cracking, and other issues. It is known strain creation is attributed to the significant volume and physical state changes undergone by the polymer matrix throughout the curing process, though storage and relaxation of cure-induced strains remain poorly understood. This dissertation establishes two approaches to address the issue. The first establishes testing methods to simultaneously measure key volumetric properties of a carbon fiber composite laminate and its polymer matrix. The second approach considers the rigidity of …

Polyisobutylene Telechelic Prepolymers By In Situ End-Quenching And Post-Polymerization Modifications, Bin Yang

Dissertations

This volume focuses on the development of telechelic polyisobutylene (PIB) prepolymers by combining end-capping of living carbocationic polymerization of isobutylene (IB) with suitable reactants and post-polymerization modifications. Alkylation kinetics of PIB tert-chloride with alkoxybenzenes using either TiCl₄ or AlCl₃ were investigated. Quantitative para-position end-capped products were only achieved if the alkoxybenzene/AlCl₃ molar ratio was greater than unity; while no such molar ratio is required for TiCl₄, but the alkylation rate was slower than AlCl₃ under the same conditions. Photopolymerization kinetics analysis of PIB triphenol tri(meth)acrylates with low and high M_ns, …

Negahban Group Report: Saw-Tooth Shear Response Of Aged Poly(Methyl Methacrylate) (Pmma), Mehrdad Negahban

Department of Mechanical and Materials Engineering: Faculty Publications

Results for isothermal saw-tooth shear loading experiments conducted on annealed and oven-cooled poly(methyl methacrylate) (PMMA) at temperatures between 50^oC and 140^oC. The experiments were conducted 1996.

Dual Mechanism For Toughening And Sustained Aminoglycoside Elution From A Polyphosphate Hydrogel, Dwight D. Lane, Russell J. Stewart Phd

Biomedical Engineering Western Regional Conference

No abstract provided.

Effect Of Liquid Contamination On Hermeticity And Seal Strength Of Flexible Pouches With Lldpe, Francesca Delle Cese, Koushik Saha, S. Roy, Jay Singh

Journal of Applied Packaging Research

Flexible packaging is a growing successful market and the majority of flexible package applications are for the food industry. The demand for process optimization and reduced production costs, has led to an increase in flexible packaging. However, fast production lines can result in contamination in the seal area. For flexible food packaging, contamination is considered any food particle or substance trapped in the seal area. Current quality control processes can detect contamination in the seal area, but it is not determined if seal contamination affects seal quality. Oil-based and sodium based snack foods are two common categories that can be …

Application Of Phase Shifting Electronic Speckle Pattern Interferometry In Studies Of Photoinduced Shrinkage Of Photopolymer Layers, Mohesh Moothanchery, Viswanath Bavigadda, Manojit Pramanik, Vincent Toal, Izabela Naydenova

Articles

Photoinduced shrinkage occurring in photopolymer layers during holographic recording was determined by Phase Shifting Electronic Speckle Pattern Interferometry. Phase maps were calculated from the changes in intensity at each pixel due to the phase differences introduced between object and reference beams. Shrinkage was then obtained from the changes in phase as recording proceeded. The technique allows for whole field measurement of the dimensional changes in photopolymers during holographic recording.

Nonlinear Dielectric Behavior Of Field-Induced Antiferroelectric/Paraelectric-To-Ferroelectric Phase Transition For High Energy Density Capacitor Application, Mingyang Li

Dissertations, Master's Theses and Master's Reports

Electric field-induced antiferroelectric(AFE)/paraelectric(PE)-to-ferroelectric(FE) phase transitions are investigated for the associated nonlinear dielectric behavior, which could offer high dielectric capacity. The phenomenon in monolithic materials has been computed for Kittel antiferroelectric and BaTiO₃ model systems using the Landau-Ginzburg-Devonshire theory. The general switching curves give values of the polarization as a function of external electric field. A similar computation is performed for particle-filled polymer-matrix composites where an internal depolarization field is considered. The polarization-electric field response changes with different depolarization factors, which demonstrate the shape and alignment of the dielectric particles embedded in polymer-matrix are key factors for the composite to …

Synthesis And Characterization Of Poly(Simvastatin) - Incorporated Copolymers And Blends For Bone Regeneration, Theodora Asafo-Adjei

Theses and Dissertations--Biomedical Engineering

Common biodegradable polyesters such as poly(lactic acid) (PLA), poly(lactic-co-glycolic acid) (PLGA) and poly(ε-caprolactone) (PCL) are used as drug delivery vehicles for tissue regenerative applications. However, they are typically bioinert, with drug loading limitations. Polymerizing the active agent or precursor into its respective biodegradable polymer would control drug loading via molar ratios of drug to initiator used for synthesis. Simvastatin was chosen due to its favorable anti-inflammatory, angiogenic, and osteogenic properties. In addition, its lactone ring lends itself to ring-opening polymerization and, consequently, the synthesis of poly(simvastatin) with controlled simvastatin release.

Simvastatin was first polymerized with a 5kDa methyl-terminated poly(ethylene glycol) …

Tunable Nanocomposite Membranes For Water Remediation And Separations, Sebastián Hernández Sierra

Theses and Dissertations--Chemical and Materials Engineering

Nano-structured material fabrication using functionalized membranes with polyelectrolytes is a promising research field for water pollution, catalytic and mining applications. These responsive polymers react to external stimuli like temperature, pH, radiation, ionic strength or chemical composition. Such nanomaterials provide novel hybrid properties and can also be self-supported in addition to the membranes.

Polyelectrolytes (as hydrogels) have pH responsiveness. The hydrogel moieties gain or lose protons based on the pH, displaying swelling properties. These responsive materials can be exploited to synthesize metal nanoparticles in situ using their functional groups, or to immobilize other polyelectrolytes and biomolecules. Due to their properties, these …

Effect Of Interlayers On Mechanical Properties And Interfacial Stress Transfer Of 2d Layered Graphene-Polymer Nanocompsites, Colton C. Roach

Theses and Dissertations--Mechanical and Aerospace Engineering

Graphene, a monolayer of sp²-hybridized carbon atoms arranged in a two-dimensional (2D) lattice, is one of the most important 2D nanomaterials and has attracted tremendous attentions due to its unique geometric characteristics and exceptional mechanical properties. One of the most promising applications of this 2D nanomaterial is in polymer nanocomposites, in which the ultra-stiff, ultra-thin graphene layers function as reinforcement fillers. However, two significant questions remain to be answered: (1) whether the mechanical behaviors of 2D graphene reinforced nanocomposites can be analyzed by the convention composite theory, which is developed primarily for one-dimensional (1D) fiber-type of fillers, and …

The Limits & Effects Of Draw On Properties And Morphology Of Pan-Based Precursor And The Resultant Carbon Fibers, Sarah Edrington

Theses and Dissertations--Mechanical and Aerospace Engineering

The process, structure, and property relationship of PAN fiber as a precursor to carbon fiber was studied. The limitations of stable spinning and property improvement associated with hot draw in solution spinning were found and quantified. Conditions were varied to generated precursor fiber up to the limit of draw, from which actual samples were collected for thermal conversion to carbon fiber. Samples of PAN and subsequent carbon fiber were characterized using tensile testing and x-ray analysis. The effects of draw on modulus and break stress, as well as the orientation of the crystalline structure of both parent precursor and resultant …

Design Of Robust Hydrogel Based On Mussel-Inspired Chemistry, Yuan Liu

Dissertations, Master's Theses and Master's Reports

The structure of catechol is found in mussel adhesive proteins and contributed to both wet-resistant adhesion and cohesive curing of these proteins. A synthetic nano-silicate, Laponite was incorporated into catechol-containing hydrogels and the hydrogel network-bound catechol formed strong reversible interfacial interaction with Laponite. The contribution of incorporated catechol-Laponite reversible interfacial interactions to the mechanics of hydrogels constructed by different strategies was studied. In the first strategy, Laponite and catechol were introduced into the double network hydrogel (DN) via the free radical co-polymerization of a catechol-containing monomer, backbone monomer, and crosslinker. The introduction of catechol-Laponite interactions significantly improved the compressive strength …

Molecular Modeling Of Aerospace Polymer Matrices Including Carbon Nanotube-Enhanced Epoxy, Matthew Radue

Dissertations, Master's Theses and Master's Reports

Carbon fiber (CF) composites are increasingly replacing metals used in major structural parts of aircraft, spacecraft, and automobiles. The current limitations of carbon fiber composites are addressed through computational material design by modeling the salient aerospace matrix materials. Molecular Dynamics (MD) models of epoxies with and without carbon nanotube (CNT) reinforcement and models of pure bismaleimides (BMIs) were developed to elucidate structure-property relationships for improved selection and tailoring of matrices.

The influence of monomer functionality on the mechanical properties of epoxies is studied using the Reax Force Field (ReaxFF). From deformation simulations, the Young’s modulus, yield point, and Poisson’s ratio …

Multiscale Modeling: Thermal Conductivity Of Graphene/Cycloaliphatic Epoxy Composites, Sorayot Chinkanjanarot

Dissertations, Master's Theses and Master's Reports

The thermal property of epoxy as the binder in the Carbon Fiber (CF) composites, especially thermal conductivity is important to achieve the advance technology and to improve the performance of materials. Multiscale modeling including molecular dynamic (MD) modeling and micromechanical modeling is used to study the properties of neat Cycloaliphatic Epoxies (CE) and Graphene nanoplatelet (GNP)/CE with and without covalent functionalization.

The thermal properties (glass-transition temperature, thermal expansion coefficient, and thermal conductivity) and mechanical properties of CE system are investigated by MD modeling using OPLS-All Atom force field. A unique crosslinking technique is developed to achieve the cured CE models …

Formulation And Testing Of Biodegradable Polymeric Coating On Zinc Wires In Cardiovascular Stent Application, Avishan Arab Shomali

Dissertations, Master's Theses and Master's Reports

Biodegradable and biocompatible poly (L-lactic-acid) (PLLA) coating was applied on a modified zinc (Zn) substrate by dip coating, with the intent to delay the bio-corrosion and slow the degradation rate of zinc substrate. 3-(Trimethoxysilyl) propyl methacrylate (MPS) was used for modification of the zinc substrate for promoting the adhesion between the metallic substrate and the polymer coating. It is hypothesized that the delay in Zn biodegradation could be useful in the first several weeks to prevent the early loss of mechanical integrity of the endovascular stent and to improve the healing process of the diseased vascular site. The PLLA coating …