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Full-Text Articles in Chemistry

Visualizing Atomic Orbitals Using Second Life, Andrew Lang, David C. Kobilnyk Apr 2009

Visualizing Atomic Orbitals Using Second Life, Andrew Lang, David C. Kobilnyk

College of Science and Engineering Faculty Research and Scholarship

No abstract provided.

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Visualizing Atomic Orbitals Using Second Life, Andrew Lang, David C. Kobilnyk Apr 2009

Visualizing Atomic Orbitals Using Second Life, Andrew Lang, David C. Kobilnyk

College of Science and Engineering Faculty Research and Scholarship

We demonstrate the usefulness of Second Life as a platform for enlivening major concepts in chemistry education. These concepts include absorption spectra, selection rules, quantum numbers, and atomic orbital shapes. We have built several exhibits in Second Life which provide 3-dimensional interactivity for each of those areas: an interactive experiment showing the absorption spectrum of hydrogen, an interactive model of selection rules showing allowed and forbidden transitions for each state, a 3-dimensional grid of orbitals showing the constraints on the values of quantum numbers, and a large-scale interactive orbital display allowing the user to choose and rotate to-scale atomic orbitals …

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Mammaglobin As A Potential Molecular Target For Breast Cancer Drug Delivery, Lian Zuo, Ly Li, Qian Wang, Timothy P. Fleming, Shaojin You Mar 2009

Mammaglobin As A Potential Molecular Target For Breast Cancer Drug Delivery, Lian Zuo, Ly Li, Qian Wang, Timothy P. Fleming, Shaojin You

Faculty Publications

Background Mammaglobin (MAM) has been used as a specific molecular marker for breast cancer diagnosis. Recently, several groups of researchers proposed a number of therapeutic strategies targeting this molecule. Some of the strategies are based upon an essential but not demonstrated hypothesis - mammaglobin is associated with the surface of breast cancer cells, which strongly disputes the therapeutic strategies. Results We conducted a computer-based predictive analysis and identified a small fragment at the N-end of MAM as a potential transmembrane domain. We provided several evidences to demonstrate the presence of the membrane-associated MAM. We isolated the membrane protein components from …

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Tetraquabis(5-Fluorosaccharinato)Nickel(Ii), Larnelle Peterson, Jennifer Kelley, Leroy Peterson Jr., Mark D. Smith, Hans-Conrad Zur Loye Mar 2009

Tetraquabis(5-Fluorosaccharinato)Nickel(Ii), Larnelle Peterson, Jennifer Kelley, Leroy Peterson Jr., Mark D. Smith, Hans-Conrad Zur Loye

Faculty Publications

In the centrosymmetric title complex, [Ni(C7H3FNO3S)2(H2O)4], the NiII atom exhibits a slightly distorted trans-NiN2O4 octahedral coordination. The nitrogen donors are provided by two 5-fluorosaccharinate ligands and the oxygen donors are provided by four water molecules. The crystal structure features O-HO and bifurcated O-H(F,O) hydrogen bonds, the latter involving the F atom of the 5-fluorosaccharinate ligand.

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Diaquabis(5-Fluoro-2-Hydroxybenzoato-Κo1)Zinc(Ii), Diana Rishmawi, Jennifer Kelley, Mark D. Smith, Leroy Peterson, Hans-Conrad Zur Loye Feb 2009

Diaquabis(5-Fluoro-2-Hydroxybenzoato-Κo1)Zinc(Ii), Diana Rishmawi, Jennifer Kelley, Mark D. Smith, Leroy Peterson, Hans-Conrad Zur Loye

Faculty Publications

The title compound, [Zn(C7H4FO3)2(H2O)2], is a monomeric ZnII complex. The ZnII atom, which lies on a twofold rotation axis, is situated in a distorted tetrahedral environment composed of two monodentate carboxlyate O atoms and two water O atoms. O-HO hydrogen bonds link these units, forming sheets that are stacked along the c axis.

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Development Of Novel Dart Tofms Analytical Techniques For The Identification Of Organic Contamination On Spaceflight-Related Substrates And Aqueous Media, Kathleen Loftin Jan 2009

Development Of Novel Dart Tofms Analytical Techniques For The Identification Of Organic Contamination On Spaceflight-Related Substrates And Aqueous Media, Kathleen Loftin

Electronic Theses and Dissertations

Organic contamination on spaceflight hardware is an ongoing concern for spaceflight safety. In addition, for the goal of analyzing for possible evidence of extra-terrestrial life, it is necessary to consider the presence of terrestrial contamination. This paper will introduce and evaluate a new method using a direct analysis real time (DART) ionization source paired with a high resolution time of flight mass spectrometer (TOFMS) for the determination of organic contamination involved in spaceflight hardware and ground support materials. This novel analytical technique has significant advantages over current methodologies. Materials analyzed in this study were historically considered as probable contaminants in …

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Fabricating New Miniaturized Biosensors For The Detection Of Dna Damage And Dna Mismatches, N. Indika Perera Jan 2009

Fabricating New Miniaturized Biosensors For The Detection Of Dna Damage And Dna Mismatches, N. Indika Perera

ETD Archive

A large number of genetic diseases and genetic disorders are simply caused by base alterations in the genome. Therefore, developing efficient and cost effective techniques for routine detection of these alterations is of great importance. Different methods involving gel electrophoresis and Polymerase Chain Reaction have been widely employed, but majority of these methods are costly, time consuming, and lack throughput, creating a fundamental gap between the current state-of-the-art and desired characteristics of low-cost, high-speed, simplicity, versatility, and potential for miniaturization. In this study, we attempt to bridge this gap by developing new sensing platforms to detect DNA base mismatches and …

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Come For The Content, Stay For The Community, Hilary J. Eppley Jan 2009

Come For The Content, Stay For The Community, Hilary J. Eppley

Chemistry & Biochemistry Faculty Publications

No abstract provided.

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A Comparison Of Cationic Surfactant Immobilized Ion Exchange Membranes In Their Application For Use In Extraction Of 4-Nitophenol, Robert Derrek Brown Jan 2009

A Comparison Of Cationic Surfactant Immobilized Ion Exchange Membranes In Their Application For Use In Extraction Of 4-Nitophenol, Robert Derrek Brown

Mahurin Honors College Capstone Experience/Thesis Projects

Solid Phase Extraction has replaced distillation and liquid-liquid extraction as the most widely used method for extraction from solution. Though traditional SPE has seen great success, its downfalls are that it requires meticulous preparation procedures requiring funtionalized silanes and silica or polymerization courses. An alternative is ion exchange membranes to which long carbon chain ionic surfactants have been attached. The S1000 membrane ion exchange capacity was measured to be approximately 110 micro-equil/disc while the P81 membrane was 150 micro-equil/disc. Octadecyltri-methylammonium surfactant was immobilized on the membrane surface, qualitated through the use of ATR-FTIR, and quantified through elemental analysis. Kinetic adsorption …

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Raman Spectroscopy Of Body Fluids : A Nondestructive Identification Technique For Forensic Applications, Kelly Virkler Jan 2009

Raman Spectroscopy Of Body Fluids : A Nondestructive Identification Technique For Forensic Applications, Kelly Virkler

Legacy Theses & Dissertations (2009 - 2024)

The analysis of body fluid evidence during forensic investigations is a complicated process, yet it is a critical step in determining the key facts of a crime. There is no doubt that DNA analysis is an extremely useful tool that can identify a suspect or victim, but crime scene investigators must first locate and identify potential body fluid stains that can be collected for DNA analysis. Current screening tests are destructive to the sample and can give false positive results, so a nondestructive technique such as Raman spectroscopy, that can possibly confirm the presence of a particular fluid, could lend …

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Photocycloaddition Of Allenes, Crystal Ward Nov 2008

Photocycloaddition Of Allenes, Crystal Ward

Theses and Dissertations

For the past ten years the Fleming research group has been involved in the research of allene compounds. We have explored the synthesis of allenes as well as several reactions involving allenes, such as oxidation and nitrene addition. Recently, we have explored the synthesis and photochemistry of allenic alcohols tethered to silicon. There are literature examples using allenes in synthesis, but very few examples exist using allenes in photochemical cycloaddition reactions. We have found that a diisopropylallenyloxy(cinnamyloxy)silane derivative undergoes [2+2] photochemical cycloaddition to produce a cyclobutylsilane product when irradiated for 60-75 minutes.

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Stable Long-Time Semiclassical Description Of Zero-Point Energy In High-Dimensional Molecular Systems, Sophya Garashchuk, Vitaly A. Rassolov Jul 2008

Stable Long-Time Semiclassical Description Of Zero-Point Energy In High-Dimensional Molecular Systems, Sophya Garashchuk, Vitaly A. Rassolov

Faculty Publications

Semiclassical implementation of the quantum trajectory formalism [J. Chem. Phys. 120, 1181 (2004)] is further developed to give a stable long-time description of zero-point energy in anharmonic systems of high dimensionality. The method is based on a numerically cheap linearized quantum force approach; stabilizing terms compensating for the linearization errors are added into the time-evolution equations for the classical and nonclassical components of the momentum operator. The wave function normalization and energy are rigorously conserved. Numerical tests are performed for model systems of up to 40 degrees of freedom.

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Manipulating The Cavity Of A Porous Material Changes The Photoreactivity Of Included Guests, Mahender B. Dewal, Yuewen Xu, Jun Yang, Fiaz Mohammed, Mark D. Smith, Linda S. Shimizu Jun 2008

Manipulating The Cavity Of A Porous Material Changes The Photoreactivity Of Included Guests, Mahender B. Dewal, Yuewen Xu, Jun Yang, Fiaz Mohammed, Mark D. Smith, Linda S. Shimizu

Faculty Publications

Changing an ether to a ketone within the framework of a bis-urea macrocycle has little effect on the supramolecular assembly of this building block into porous crystals but introduces a triplet sensitizer into the framework that dramatically alters the photochemical reactions of included guests.

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Solution Processible Aromatic Polyimides Via Diels Alder Precursor, Saral Shah Jan 2008

Solution Processible Aromatic Polyimides Via Diels Alder Precursor, Saral Shah

Electronic Theses and Dissertations

Aromatic polyimides are interesting materials since they possess outstanding key properties such as thermoxidative stability, high mechanical strength, high modulus, excellent electrical properties, and superior chemical resistance. However, their low solubility makes them difficult to characterize, process and obtain high molecular weight polymer. In this report, we synthesized a series of precursor polymers that contains Diels-Alder (DA) adducts of anthracene. Different dienophiles were tried. These precursor polymers are soluble in common organic solvents such as chloroform and can be easily processed to thin films. Heating the film above 215 degree induce retro-DA reaction, which generated the fully aromatic polyimides in …

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Classification Of Chemical Reactions: Stages Of Expertise, Marilyne Stains, Vicente Talanquer Jan 2008

Classification Of Chemical Reactions: Stages Of Expertise, Marilyne Stains, Vicente Talanquer

Department of Chemistry: Faculty Publications

In this study we explore the strategies that undergraduate and graduate chemistry students use when engaged in classification tasks involving symbolic and microscopic (particulate) representations of different chemical reactions. We were specifically interested in characterizing the basic features to which students pay attention when classifying chemical reactions at the symbolic and microscopic levels. We identified the categories that students create when classifying chemical reactions, and compared the performance in simple classification tasks of students with different levels of preparation in the discipline. Our results suggest that advanced levels of expertise in chemical classification do not necessarily evolve in a linear …

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Poly[(Nitrato-KO)Tris((Μ3-1h-1,2,4-Triazolato)Dizinc(Ii)]: A Three-Dimensional Coordination Polymer, Josephy M. Ellsworth, Mark D. Smith, Hans-Conrad Zur Loye Oct 2007

Poly[(Nitrato-KO)Tris((Μ3-1h-1,2,4-Triazolato)Dizinc(Ii)]: A Three-Dimensional Coordination Polymer, Josephy M. Ellsworth, Mark D. Smith, Hans-Conrad Zur Loye

Faculty Publications

In the title compound, [Zn2(C2H2N3)3(NO3)], there are two unique Zn atoms, both with site symmetry m. One forms a ZnN3O tetrahedron and the other a ZnN6 octahedron. One and a half 1H-1,2,4-triazolate ligands, with the half-ligand located on a mirror plane, and a disordered nitrate anion complete the asymmetric unit of the structure. The polymeric connectivity is three-dimensional.

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Structural Characterization Using The Multiple Scattering Effects In Grazing-Incidence Small-Angle X-Ray Scattering, Byeongdu Lee, Chieh-Tsung Lo, P. Thiyagarajan, Dong R. Lee, Zhongwei Niu, Qian Wang Oct 2007

Structural Characterization Using The Multiple Scattering Effects In Grazing-Incidence Small-Angle X-Ray Scattering, Byeongdu Lee, Chieh-Tsung Lo, P. Thiyagarajan, Dong R. Lee, Zhongwei Niu, Qian Wang

Faculty Publications

The multiple scattering effects present in grazing-incidence small-angle X-ray scattering (GISAXS) data and interference between them are addressed theoretically as well as experimentally with measurement of a series of patterns at different incident angles, referred to as `incident-angle-resolved GISAXS' (IAR-GISAXS). X-ray reflectivity (XR), GISAXS and IAR-GISAXS of virus particles on Si-substrate supported-polystyrene films have been measured and all the data have been analyzed with appropriate formalisms. It was found that under certain conditions it is possible to extract the correct structural features of the materials from the GISAXS/IAR-GISAXS data using the kinematic SAXS formalisms, without the need to use the …

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Modification Of Carboplatin By Jurkat Cells, Anthony J. Di Pasqua, Jerry Goodisman, Deborah J. Kerwood, James C. Dabrowiak, Bonnie B. Toms Oct 2007

Modification Of Carboplatin By Jurkat Cells, Anthony J. Di Pasqua, Jerry Goodisman, Deborah J. Kerwood, James C. Dabrowiak, Bonnie B. Toms

Chemistry - All Scholarship

Using [1H,15N] heteronuclear single quantum coherance (HSQC) NMR and 15N-labeled carboplatin, 1, we show that Jurkat cells affect the rate of disappearance of the HSQC NMR peak in culture medium for this Pt2+ anticancer drug. The decay or disappearance rate constant for 1 in culture medium containing cells is k1=kc[CO32-]+km+kuN, where kc is the rate constant for reaction of 1 with carbonate in the medium, km is the rate constant for reaction of 1 with all other components of the medium, and ku is the rate constant for reaction of …

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Inclusion Of Electrochemically Active Guests By Novel Oxacalixarene Hosts, Daniel Sobransingh, Mahender B. Dewal, Jacob Hiller, Mark D. Smith, Linda S. Shimizu Sep 2007

Inclusion Of Electrochemically Active Guests By Novel Oxacalixarene Hosts, Daniel Sobransingh, Mahender B. Dewal, Jacob Hiller, Mark D. Smith, Linda S. Shimizu

Faculty Publications

We demonstrate for the first time the utility of oxacalixarenes as hosts and investigate the forces that influence the thermodynamics of binding.

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Poly[Μ2-Nitrato-(Μ4-Pyrazine-2-Carboxylato)Disilver(I)], Kathryn L. Seward, Joseph M. Ellsworth, Zeeshan M. Khaliq, Hans-Conrad Zur Loye Aug 2007

Poly[Μ2-Nitrato-(Μ4-Pyrazine-2-Carboxylato)Disilver(I)], Kathryn L. Seward, Joseph M. Ellsworth, Zeeshan M. Khaliq, Hans-Conrad Zur Loye

Faculty Publications

The title compound, [Ag2(C5H3N2O2)(NO3)]n, is a three-dimensional coordination polymer containing two-dimensional slabs held together by bridging nitrate groups. AgNO4 and AgNO5 silver coordination polyhedra arise. Weak argentophilic interactions [AgAg = 3.0686 (7) Å] occur in the crystal structure.

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Interview With Emil Slowinski, Dewitt Wallace Professor Of Chemistry, Emil Slowinski May 2007

Interview With Emil Slowinski, Dewitt Wallace Professor Of Chemistry, Emil Slowinski

Chemistry Department Oral Histories

No abstract provided.

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Dna-Templated Nanomaterials, Hector Alejandro Becerril-Garcia Apr 2007

Dna-Templated Nanomaterials, Hector Alejandro Becerril-Garcia

Theses and Dissertations

Nanomaterials display interesting physical and chemical properties depending on their shape, size and composition. Self assembly is an intriguing route to producing nanomaterials with controllable compositions and morphologies. DNA has been used to guide the self assembly of materials, resulting in: (1) metal nanowires; (2) metal or semiconductor nanorods; (3) carbon nanotubes; and (4) semiconductor, metal or biological nanoparticles. My work expands the range of DNA templated nanomaterials and develops novel ways of using DNA to pattern nanostructures on surfaces. I have performed the first synthesis of silver nanorods on single stranded DNA, an attractive material for localizing DNA coupled …

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Computation Of Correlation Functions And Wave Function Projections In The Context Of Quantum Trajectory Dynamics, Sophya Garashchuk Apr 2007

Computation Of Correlation Functions And Wave Function Projections In The Context Of Quantum Trajectory Dynamics, Sophya Garashchuk

Faculty Publications

The de Broglie-Bohm formulation of the Schrödinger equation implies conservation of the wave function probability density associated with each quantum trajectory in closed systems. This conservation property greatly simplifies numerical implementations of the quantum trajectory dynamics and increases its accuracy. The reconstruction of a wave function, however, becomes expensive or inaccurate as it requires fitting or interpolation procedures. In this paper we present a method of computing wave packet correlation functions and wave function projections, which typically contain all the desired information about dynamics, without the full knowledge of the wave function by making quadratic expansions of the wave function …

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Trisodium Dicalcium Bismuth Hexaoxide, Irina V. Puzdrjakova, Rene B. Macquart, Mark D. Smith, Hans-Conrad Zur Loye Feb 2007

Trisodium Dicalcium Bismuth Hexaoxide, Irina V. Puzdrjakova, Rene B. Macquart, Mark D. Smith, Hans-Conrad Zur Loye

Faculty Publications

Single crystals of the title compound, Na3Ca2BiO6, were grown from a high-temperature reactive flux solution of Na2CO3. Na3Ca2BiO6 crystallizes as an ordered rock-salt structure (space group Fddd), in which the octahedral holes in the oxide array are filled by an ordered 3:2:1 arrangement of Na+, Ca2+ and Bi5+ cations. All atoms except for one O atom lie on special positions; site symmetries are as follows: Bi 222, Ca 2, Na 222 and 2, O 2.

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Poly[Diaqua(Μ4-3-Fluorophthalato-Κ4O:O:O':O'')Cadmium(Ii)], Diana Rishmawi, Katie Lewis, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye Feb 2007

Poly[Diaqua(Μ4-3-Fluorophthalato-Κ4O:O:O':O'')Cadmium(Ii)], Diana Rishmawi, Katie Lewis, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye

Faculty Publications

The crystal structure of the title compound, [Cd(C8H3FO4)(H2O)2]n, consists of polymeric sheets formed by the bridging of octahedrally coordinated CdII by carboxylate O atoms of the 3-fluorophthalate (3-fpt2-) ligand. The layers exhibit hydrogen bonding between each of two coordinated water molecules and two O atoms of the ligand. Adjacent sheets are connected through - interactions.

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Catena-Poly[[Diaquadinitratozinc(Ii)]Bis(Μ-1,4-Di-3-Pyridyl-2,3-Diaza-1,3-Butadiene)], Shakoya Paulin, Pierre Kelly, Kenneth B. Williams, Andrea M. Goforth, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye Jan 2007

Catena-Poly[[Diaquadinitratozinc(Ii)]Bis(Μ-1,4-Di-3-Pyridyl-2,3-Diaza-1,3-Butadiene)], Shakoya Paulin, Pierre Kelly, Kenneth B. Williams, Andrea M. Goforth, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye

Faculty Publications

The polymeric title complex, [Zn(NO3)2(C24H20N8)(H2O)2]n, features distorted ZnN2O4 octahedra with each ZnII atom being located on an inversion center. Adjacent Zn ions are doubly bridged by two equivalent 1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene ligands to form linear chains.

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Catena-Poly[[Bis(Α-Thenoyltrifluoroacetonato-Κ2O,O')Copper(Ii)]-Μ-1,4-Di-3-Pyridyl-2,3-Diaza-1,3-Butadiene-Κ2N:N'], William J. Perkins, Tamar Maxwell, Ken B. Williams, Andrea M. Goforth, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye Jan 2007

Catena-Poly[[Bis(Α-Thenoyltrifluoroacetonato-Κ2O,O')Copper(Ii)]-Μ-1,4-Di-3-Pyridyl-2,3-Diaza-1,3-Butadiene-Κ2N:N'], William J. Perkins, Tamar Maxwell, Ken B. Williams, Andrea M. Goforth, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye

Faculty Publications

The title compound, [Cu(C8H4F3O2S)2(C12H10N4)]n or [Cu(tta)2(L2)2]n (L2 = 1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene and tta = -thenoyltrifluoroacetonate), consists of undulating chains containing two crystallographically distinct CuII centers that are each located on inversion centers. Each CuII center exhibits distorted octahedral coordination provided by two pyridyl N atoms from two equivalent L2 ligands and four O atoms from two equivalent tta ligands. The chains interact through weak C-FH-C contacts.

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Hydromination Of Alkynes, Enynes, And Dienes Using Titanium Catalysts, Taryn Palluccio Jan 2007

Hydromination Of Alkynes, Enynes, And Dienes Using Titanium Catalysts, Taryn Palluccio

Undergraduate Review

No abstract provided.

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Surge Of Green: A Sustainable Approach To Conductive Polymers, Bethany Masten Jan 2007

Surge Of Green: A Sustainable Approach To Conductive Polymers, Bethany Masten

Undergraduate Review

No abstract provided.

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Wet And Dry Aging Of Polymer-Asphalt Blends: Chemistry And Performance, Ionela Chiparus Glover Jan 2007

Wet And Dry Aging Of Polymer-Asphalt Blends: Chemistry And Performance, Ionela Chiparus Glover

LSU Doctoral Dissertations

A PG 76-22 Polymer Modified Asphalt Cement composition was subjected in the laboratory to accelerated aging using both a standard Thin Film Oven Test and a Pressure Aging Vessel. Conditions simulating wet atmospheres (PAV in saturated water vapors) as well as very long service terms (multiple dry and wet PAV operations) were studied. A Rotating Cylinder Aging Test has been employed as an alternate asphalt aging technique using the same PMAC composition in order to observe the initial phases of the oxidative aging process. The data provided by this technique was correlated with the actual aging in the field of …

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