Chemistry Commons^™

Impact Of Interdisciplinary Undergraduate Research In Mathematics And Biology On The Development Of A New Course Integrating Five Stem Disciplines, Lester Caudill, April L. Hill, Kathy Hoke, Ovidiu Z. Lipan

Department of Math & Statistics Faculty Publications

Funded by innovative programs at the National Science Foundation and the Howard Hughes Medical Institute, University of Richmond faculty in biology, chemistry, mathematics, physics, and computer science teamed up to offer first- and second-year students the opportunity to contribute to vibrant, interdisciplinary research projects. The result was not only good science but also good science that motivated and informed course development. Here, we describe four recent undergraduate research projects involving students and faculty in biology, physics, mathematics, and computer science and how each contributed in significant ways to the conception and implementation of our new Integrated Quantitative Science course, a …

2,2′,5,5′-Tetra­Chloro­Benzidine, Onome Ugono, Marcel Douglas, Nigam Rath, Alicia Beatty

Chemistry & Biochemistry Faculty Works

In the crystal structure of the title compound, C12H8Cl4N2, mol­ecules lie on crystallographic twofold axes at the centre of the C-C bonds linking the benzene rings, such that the asymmetric unit consists of a half-mol­ecule. The individual mol­ecules participate in inter­molecular N-H...N, N-H...Cl, C-H...Cl and Cl...Cl [3.4503 (3) Å] inter­actions.

2,4,6-Triphenyl­Aniline, Onome Ugono, Stephanie Cowin, Alicia Beatty

Chemistry & Biochemistry Faculty Works

Individual mol­ecules of the title compound, C24H19N, do not participate in hydrogen-bonding inter­actions due to the steric bulk of the phenyl rings ortho to the amine. The dihedral angles between the central ring and the pendant rings are 68.26 (10), 55.28 (10) and 30.61 (11)°.

Volume 03, Cheryl Peck, Charles Hoever, Longwood Theater Department, Brittany Anderson, J. Ervin Sheldon, Richard Hayden, Yuri Calustro, Candice Fleming, Rebecca Franklin, Ashley Yocum, Danielle M. Jagoda, Cristina M. Valdivieso, Jameka Jones, Amy Ellis, Ashley Maser, Erikk Shupp, Jamie Yurasits, Joshua Davis, Alexander Leonhart, Kenny Wolfe, Sally Meadows, J. Haley, Amy Jackson, Morgan Howard, Adrienne Heinbaugh, Melissa Dorton, Ciarra Stalker

Incite: The Journal of Undergraduate Scholarship

Introduction from Dean Dr. Charles Ross

Little Shop of Horrors by Longwood Theater Department

Who Has the Hottest Hotsauce in Farmville: A Quantitative Comparison of Sauces from Local Restaurants by Cheryl Peck and Charles Hoever

Precipitation Effects on the Growth of White Oaks and Virginia Pines on the Mt. Vernon Plantation by Brittany Anderson

Design and Synthesis of Novel Ion Binding Molecules for Self-Assembly and Sensing Applications by J. Ervin Sheldon

A Statistical Analysis of Algorithms for Playing SameGame by Richard Hayden

Intersecting Cylinders at Arbitrary Angles by Yuri Calustro

Putting a Foot in the Revolving Door: Strategies for Reducing …

Sampling The Conformation Of Protein Surface Residues For Flexible Protein Docking, Patricia Francis-Lyon, S Gu, J Hass, N Amenta, P Koehl

Nursing and Health Professions Faculty Research and Publications

Background: The problem of determining the physical conformation of a protein dimer, given the structures of the two interacting proteins in their unbound state, is a difficult one. The location of the docking interface is determined largely by geometric complementarity, but finding complementary geometry is complicated by the flexibility of the backbone and side-chains of both proteins. We seek to generate candidates for docking that approximate the bound state well, even in cases where there is backbone and/or side-chain difference from unbound to bound states.

Results: We divide the surfaces of each protein into local patches and describe the effect …

Volume 02, Joseph A. Mann, Kathryn J. Greenly, Scott E. Jenkins, Andrew E. Puckette, Daniel M. Honey, Jeffery P. Ravenhorst, Jamie Elizabeth Mesrobian, Thomas Scott, Jay Crowell, Sarah Spangenberg, Amy S. Eason, Kenny Wolfe, Liz Hale, Rachel Bouchard, Will Semonco, Carley York, Ryan Higgenbothom, Adrienne Heinbaugh, Melissa Dorton, Madeline Hunter, June Ashmore, Clark Barkley, Jay Haley

Incite: The Journal of Undergraduate Scholarship

Introduction from Dean Dr. Charles Ross

Mike's Nite: New Jazz for an Old Instrument by Joseph A. Mann

Investigation of the use of Cucumis Sativus for Remediation Of Chromium from Contaminated Environmental Matrices: An Interdisciplinary Instrumental Analysis Project by Kathryn J. Greenly, Scott E. Jenkins, and Andrew E. Puckette

Development of GC-MS and Chemometric Methods for the Analysis of Accelerants in Arson Cases by Scott Jenkins

Building and Measuring Scalable Computing Systems by Daniel M. Honey and Jeffery P. Ravenhorst

Nomini Hall: A Case Study in the Use of Archival Resources as Guides for Excavation at An Archaeological Site by …

Catena-Poly[[(Pyridine-Κn)Copper(Ii)]-Μ3-Pyridine-2,6-Dicarboxylato-Κ3o2:O2′,N,O6:O6′], Manoj Trivedi, Daya Pandey, Nigam Rath

Chemistry & Biochemistry Faculty Works

In the title compound, [Cu(C7H3NO4)(C5H5N)]n, the CuII atom is in a slightly distorted octa­hedral coordination environment. Each CuII atom is bound to two N atoms and one O atom of the pyridine­dicarboxyl­ate (PDA) ligand in a tridentate manner, one N atom of the pyridine mol­ecule and two bridging carboxyl­ate O atoms of adjacent PDA ligands, leading to a linear one-dimensional chain running along the c axis. These chains are further assembled via weak C-H...O and [pi]-[pi] inter­actions into a three-dimensional supra­molecular network structure. The centroid-centroid distance between the [pi]-[pi] inter­acting pyridine rings is 3.9104 (13) Å. The two N atoms …

Classification And Cluster Analysis Of Complex Time-Of-Flight Secondary Ion Mass Spectrometry For Biological Samples, Stephen E. Reichenbach, Xue Tian, Qingping Tao, Alex Henderson

School of Computing: Conference and Workshop Papers

Identifying and separating subtly different biological samples is one of the most critical tasks in biological analysis. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) is becoming a popular and important technique in the analysis of biological samples, because it can detect molecular information and characterize chemical composition. ToF-SIMS spectra of biological samples are enormously complex with large mass ranges and many peaks. As a result the classification and cluster analysis are challenging. This study presents a new classification algorithm, the most similar neighbor with a probability-based spectrum similarity measure (MSN- PSSM), which uses all the information in the entire ToF- SIMS …

Pressure Induced Phase Transformation Of Sno2: An Ab Initio Constant Pressure Study, Daniel Tesfai Yehdego

Open Access Theses & Dissertations

The behavior of SnO2 under rapid hydrostatic pressures is studied using constant-pressure ab initio simulations. The rutile-type SnO2 gradually transforms into the CaCl2-type structure at 15 GPa. At a pressure of about 20 GPa, a phase transformation into a cubic fluorite-type structure is observed. The orthorhombic Pnma cotunnite-structured phase is observed above 150 GPa. The mechanisms of these phase transformations at the atomistic level are discussed.

Towards More Reliable Extrapolation Algorithms With Applications To Organic Chemistry, Jaime Nava

Open Access Theses & Dissertations

One of the main objectives of science and engineering is to predict the results of different situations. For example, in Newton's mechanics, we want to predict the positions and velocities of different objects (e.g., planets) at future moments of time.

In this Thesis, as a case study, we take the problem of predicting the properties of new chemical substances. One of the main objectives of chemistry is to design new molecules (and, more generally, new chemical compounds) which are useful for various practical tasks. New substances have already resulted in new materials for buildings and for spaceships, new explosives and …

Foundations And Interpretations Of Quantum Mechanics, Cory Johnson

Honors Theses

The first famous thought experiment of Einstein gives rise to his theories of relativity, the bedrock of modern astrophysics and cosmology. His second famous thought experiment begins the investigation into the foundations of quantum mechanics. It leads to a paradox, inspiring various 'no-go' theorems proven by Bell, Kochen, and Specker. Physicists and philosophers worldwide become increasingly dissatisfied with the probabilistic complementarity interpretation (Born-Bohr) and eventually offer their own accounts of the theory. By the end of the 20th century two alternative approaches stand out as the best candidates: Both the hidden variables interpretation (de Broglie-Bohm) and the many worlds interpretation …

Effects Of Context Of Natural And Artifactual Objects On Categorization, Linsey Walker

Honors Theses

Categorization of animals and vehicles in different contexts was investigated in three experiments using event related potentials (ERPs). The presence of a background and congruency of the background in relation to the object were both manipulated in order to determine the effects of context on visual processing. In Experiment 1, adults were presented with images of animals and vehicles in two conditions: situated in a congruent context (e.g. an animal in a field) and in the absence of a context (an animal in a white homogeneous background). In experiment 2, adults were presented with images of animals and vehicles in …

Dioxidobis(2-Oxo-1,2-Dihydropyridin-3-Olato)­Molybdenum(Vi), Manoj Trivedi, Daya Pandey, Nigam Rath

Chemistry & Biochemistry Faculty Works

In the title compound, [Mo(C5H4NO2)2O2], the MoVI atom exhibits a distorted octa­hedral coordination geometry formed by two terminal oxo ligands and two monoanionic O,O-bidentate pyridinone ligands. The two terminal oxo ligands lie in a cis arrangement, the ketonic O atoms of the pyridinone ligands are coordinated trans to the oxo ligands and the deprotonated hydroxyl O atoms are located trans to each other. The crystal structure contains inter­molecular N-H...O hydrogen bonds, C-H...O contacts and face-to-face [pi]-[pi] stacking inter­actions with an inter­planar separation of 3.25 (1) Å.

Diethyl 2-[(4-Nitro­Phen­Yl)(4-Phenyl-1,2,3-Selenadiazol-5-Yl)Meth­Yl]Malonate, A. Marx, S. Saravanan, S. Muthusubramanian, V. Manivannan, Nigam Rath

Chemistry & Biochemistry Faculty Works

In the title compound, C22H21N3O6Se, the heterocyclic ring makes dihedral angles of 50.03 (11) and 67.75 (11)°, respectively, with the benzene and phenyl rings. The terminal C atoms of the ester groups are disordered over two positions: the site occupancies for the C atoms are 0.62 (3)/0.38 (3) and 0.48 (3)/0.52 (3). In the crystal structure, weak intra- and inter­molecular C-H...O inter­actions are observed.

Volume 01, Jessica Fields, Stephanie Neeley, Derek W. Hambright, Mary E. Lehman, Andrew R. Grzankowski, Zachary Johnson, Boone M. Prentice, Ashley M. Swandby, Victoria Morgan, Katie Williamson, Kristine G. Bender, Katelyn N. Romaine, D. Nicole Swann, Jessica Fox, Mike Mcateer, Alex Grabiec, Laura Nodtvedt, Nick Costa, Rachel Wolfe, Zack Dalton

Incite: The Journal of Undergraduate Scholarship

Introduction from Dean Dr. Charles Ross

Three Decades of Digging: Undergraduate Archeology at Longwood by Jessica Fields and Stephanie Neeley

Interactions of Allelopathy and Heat Stress in Plants by Derek W. Hambright and Mary E. Lehman

Inertial Electrostatic Confinement D-D Fusion Device: Construction and Simulation by Andrew R. Grzankowski

Shackled Nim by Zachary Johnson

Development of GC-MS and Chemometric Methods for the Analysis of Accelerants in Arson Cases by Boone M. Prentice

A Comparison of Image Analysis Methods in cDNA Microarrays by Ashley M. Swandby

Perceived Sexual Activity of Short and Long-Term Relationships by Victoria Morgan and Katie Williamson

Elderly …

4-(4-Chlorophenyl)-5-[1-(4-Chlorophenyl)-2-Methyl-2-Nitropropyl]-1,2,3-Selenadiazole, A. Marx, S. Saravanan, S. Muthusubramanian, V. Manivannan, Nigam Rath

Chemistry & Biochemistry Faculty Works

In the title compound, C18H15Cl2N3O2Se, the selenadiazole ring makes dihedral angles of 49.87 (3) and 55.70 (3)° with the two benzene rings. The dihedral angle between the two benzene rings is 11.90 (5)°. In the crystal structure, intra­molecular C-H...O and C-H...Se inter­actions and inter­molecular C-H...O, C-H...Cl and C-H...N inter­actions are observed.

Electrostatic Force Microscopy Studies Of Boron-Doped Diamond Films, Santosh Gupta, O. A. Williams, Eric W. Bohannan

Computer Science Faculty Research & Creative Works

Much has been learned from electrochemical properties of boron-doped diamond (BDD) thin films synthesized using microwave plasma-assisted chemical vapor deposition about the factors influencing electrochemical activity, but some characteristics are still not entirely understood, such as its electrical conductivity in relation with microscale structure. Therefore, to effectively utilize these materials, understanding both the microscopic structure and physical (electrical, in particular) properties becomes indispensable. in addition to topography using atomic force microscopy, electrostatic force microscopy (EFM) in phase mode measuring the long-range electrostatic force gradients, helps to map the electrical conductivity heterogeneity of boron-doped micro-/nanocrystalline diamond surfaces. the mapping of electrical …

A Computational Chemistry Study Of Spin Traps., Jacob Fosso-Tande

Electronic Theses and Dissertations

Many defects in physiological processes are due to free radical damage: reactive oxygen species, nitric oxide, and hydroxyl radicals have been implicated in the parthenogenesis of cancer, diabetes mellitus, and rheumatoid arthritis. We herein characterize the phenyl-N-ter-butyl nitrone (PBN) type spin traps in conjunction with the most studied dimethyl-1-pyrroline-N-oxide (DMPO) type spin traps using the hydroxyl radical. In this study, theoretical calculations are carried out on the two main types of spin traps (DMPO and PBN) at the density functional theory level (DFT). The energies of the optimized structures, hyperfine calculations in gaseous and aqueous phases of the spin traps …

Ua66 2007 Student Awards Ceremony, Wku Ogden College Of Science & Engineering

WKU Administration Documents

Program recognizing Ogden College students with brief list of activities for each student.

World Bank -Cpa Conflict: The Struggle To Define Human Rights And Development In The Philippines, Adam B. Robbins

Honors Theses

This thesis analyzes the interactions between the World Bank (hereafter, the Bank) and the Cordillera Peoples Alliance (CPA), an indigenous and environmental advocacy group based in the Cordillera region of Luzon, in the Philippines. Using data gathered through both text-based and participatory research methods, I analyze the discursive relationship and violent confrontations between the two organizations. Conflicting development and human rights values cause the majority of these conflicts. I focus on how each organization enacts development and human rights, and how this leads to conflict. Ultimately, I intend for this thesis to offer practical guidance for the reader involved in …

2nd Annual Undergraduate Research Conference Abstract Book, University Of Missouri--Rolla

Undergraduate Research Conference at Missouri S&T

No abstract provided.

The Edam Project: Mining Atmospheric Aerosol Datasets, Raghu Ramakrishnan, James J. Schauer, Lei Chen, Zheng Huang, Martin M. Shafer, Deborah S. Gross, David R. Musicant

Chemistry Faculty Work

Data mining has been a very active area of research in the database, machine learning, and mathematical programming communities in recent years. EDAM (Exploratory Data Analysis and Management) is a joint project between researchers in Atmospheric Chemistry and Computer Science at Carleton College and the University of Wisconsin-Madison that aims to develop data mining techniques for advancing the state of the art in analyzing atmospheric aerosol datasets. There is a great need to better understand the sources, dynamics, and compositions of atmospheric aerosols. The traditional approach for particle measurement, which is the collection of bulk samples of particulates on filters, …

Development Of A Systems Engineering Model Of The Chemical Separations Process, Yitung Chen, Darrell Pepper, Sean Hsieh

Separations Campaign (TRP)

The chemical processing of used nuclear fuel is an integral component of any strategy for the transmutation of nuclear waste. Due to the large volume of material that must be handled in this first step of the transmutation process, the efficiency of the separations process is a key factor in the potential economic viability of transmutation strategies. The ability to optimize the chemical separation systems is vital to ensure the feasibility of the transmutation program.

Systems analysis, or total systems modeling, is one of the strongest tools available to researchers for understanding and optimizing complex systems such as chemical separations …

Development Of A Systems Engineering Model Of The Chemical Separations Process: Final Report, Yitung Chen, Sean Hsieh

Separations Campaign (TRP)

The whole chemical separation process is complex to the point that definitely requires certain level of systematic coordination. To perform smoothly and meet the target extraction rates among those processes, this research proposed a general-purpose systems engineering model.

A general purposed systems engineering model, Transmutation Research Program System Engineering Model Project (TRPSEMPro), was developed based on the above design concept. The system model includes four main parts: System Manager, Model Integration, Study Plan, and Solution Viewer. TRPSEMPro can apply not only to chemical separation process, but also a general system model.

Software engineering and Object Oriented Analysis and Design (OOA&D) …

Development Of A Systems Engineering Model Of The Chemical Separations Process, Yitung Chen, Sean Hsieh

Separations Campaign (TRP)

The whole chemical separation process is complex to the point that definitely requires certain level of systematic coordination. To perform smoothly and meet the target extraction rates among those processes, this research proposed a general-purpose systems engineering model.

A general purposed systems engineering model, Transmutation Research Program System Engineering Model Project (TRPSEMPro), was developed based on the above design concept. The system model includes four main parts: System Manager, Model Integration, Study Plan, and Solution Viewer. System Manager supervises all the case (problem) creation, and functionality definition. Model Integration identifies chemical extraction processes and their execution sequence. Study Plan is …

Probabilistic Disease Classification Of Expression-Dependent Proteomic Data From Mass Spectrometry Of Human Serum, Ryan H. Lilien, Hany Farid, Bruce R. Donald

Dartmouth Scholarship

We have developed an algorithm called Q5 for probabilistic classification of healthy vs. disease whole serum samples using mass spectrometry. The algorithm employs Principal Components Analysis (PCA) followed by Linear Discriminant Analysis (LDA) on whole spectrum Surface-Enhanced Laser Desorption/Ionization Time of Flight (SELDI-TOF) Mass Spectrometry (MS) data, and is demonstrated on four real datasets from complete, complex SELDI spectra of human blood serum.

Q5 is a closed-form, exact solution to the problem of classification of complete mass spectra of a complex protein mixture. Q5 employs a novel probabilistic classification algorithm built upon a dimension-reduced linear discriminant analysis. Our solution is …

Development Of A Systems Engineering Model Of The Chemical Separations Process, Yitung Chen, Darrell Pepper, Sean Hsieh

Separations Campaign (TRP)

The chemical processing of used nuclear fuel is an integral component of any strategy for the transmutation of nuclear waste. Due to the large volume of material that must be handled in this first step of the transmutation process, the efficiency of the separations process is a key factor in the potential economic viability of the transmutation strategies. The ability to optimize the chemical separation systems is vital to ensure the feasibility of the transmutation program.

Systems analysis, or total systems modeling, is one of the strongest tools available to researchers for understanding and optimizing complex systems such as chemical …

Development Of A Systems Engineering Model Of The Chemical Separations Process: Quarterly Progress Report 5/16/03- 8/15/03, Yitung Chen, Randy Clarksean, Darrell Pepper

Separations Campaign (TRP)

Two activities are proposed in this Phase I task: the development of a systems engineering model and the refinement of the Argonne code AMUSE (Argonne Model for Universal Solvent Extraction). The detailed systems engineering model is the start of an integrated approach to the analysis of the materials separations associated with the AAA Program. A second portion of the project is to streamline and improve an integral part of the overall systems model, which is the software package AMUSE. AMUSE analyzes the UREX process and other related solvent extraction processes and defines many of the process streams that are integral …

Development Of A Systems Engineering Model Of The Chemical Separations Process, Yitung Chen, Sean Hsieh, Randy Clarksean, Darrell Pepper

Separations Campaign (TRP)

The AFCI program is developing technology for the transmutation of nuclear waste to address many of the long-term disposal issues. An integral part of this program is the proposed chemical separations scheme.

Nearly all issues related to risks to future generations arising from long-term disposal of such spent nuclear fuel is attributable to about 2% of its content. Such 2% is made up primarily of plutonium, neptunium, americium, and curium (the transuranic elements) and long-lived isotopes of iodine and technetium created as products from the fission process in power reactors. When transuranics are removed from discharged fuel destined for disposal, …

Development Of A Systems Engineering Model Of The Chemical Separations Process, Yitung Chen, Darrell Pepper, Randy Clarksean

Separations Campaign (TRP)

Two activities are proposed: the development of a systems engineering model and the refinement of the Argonne code AMUSE (Argonne Model for Universal Solvent Extraction). The detailed systems engineering model will be continuously focusing on the integrated approach to the analysis of the materials separations associated with the TRP Program. A second portion of the project will streamline and improve an integral part of the overall systems model, which is the software package AMUSE. AMUSE analyzes the UREX process and other related solvent extraction processes and defines many of the process streams that are integral to the systems engineering model. …