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Iowa State University

2003

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Articles 1 - 18 of 18

Full-Text Articles in Physical Sciences and Mathematics

Prediction Of Dopant Ionization Energies In Silicon: The Importance Of Strain, A. Rockett, Duane D. Johnson, S. V. Khare, B. R. Tuttle Dec 2003

Prediction Of Dopant Ionization Energies In Silicon: The Importance Of Strain, A. Rockett, Duane D. Johnson, S. V. Khare, B. R. Tuttle

Duane D. Johnson

Based on a hydrogenic state and strain changes upon defect charging, we propose a simple, parameter-free model that agrees well with the observed group III and V monovalent-impurity ionization energies in Si, revealing the importance of such strain effects. Changes in lattice strain upon defect charging are obtained via superposition and elasticity theory using atomic relaxations from density functional theory.

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Heterostructures Of Polymer Photonic Crystal Films, Marc Egen, Rebecca Voss, Bernd Griesebock, Rudolf Zentel, Sergei Romanov, Clivia Sotomayor Torres Oct 2003

Heterostructures Of Polymer Photonic Crystal Films, Marc Egen, Rebecca Voss, Bernd Griesebock, Rudolf Zentel, Sergei Romanov, Clivia Sotomayor Torres

Rebecca Cademartiri

This paper describes ways to multilayer opaline films (opaline heterostructures) composed from functional opal layers of spheres with different lattice constants. At first various monodisperse colloidsboth cross-linked and un-cross-linkedwere prepared from methyl methacrylate, methyl α-chloroacrylate, and methyl α-bromoacrylate. These colloids can be crystallized into large, well-oriented opaline films with the help of a “drawing apparatus” by the method of crystallization in a moving meniscus. After annealing, a second opaline film can be crystallized on top of these films and so on. Electron microscopy inspection shows a sharp borderline between the sublayers and no disorder on both sides although the lattice …

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Competition Between Ferromagnetism And Antiferromagnetism In Fept, G. Brown, B. Kraczek, A. Janotti, T. C. Schulthess, G. M. Stocks, Duane D. Johnson Aug 2003

Competition Between Ferromagnetism And Antiferromagnetism In Fept, G. Brown, B. Kraczek, A. Janotti, T. C. Schulthess, G. M. Stocks, Duane D. Johnson

Duane D. Johnson

Ni/Fe/Co/Cu(100) films were epitaxially grown and investigated by photoemission electron microscopy. The magnetic correlation of the Ni and Co films was investigated by element-specific domain images. We found that the Ni magnetization exhibits a continuous rotation in the spin reorientation transition (SRT) region and that the Ni SRT thickness oscillates with the Fe film thickness.

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Предсказание Термодинамики И Упорядочения В Металлических Сплавах Из Первых Принципов, Николай Заркевич Jun 2003

Предсказание Термодинамики И Упорядочения В Металлических Сплавах Из Первых Принципов, Николай Заркевич

Nikolai A. Zarkevich

Кластерные разложения по взаимодействиям все чаще используются для много- масштабного моделирования, сочетающего расчёты электронной структуры из первых принципов и методы Монте-Карло для предсказания термодинамических свойств сплавов. Кластерное разложение – это разложение по базису геометрических объектов (кластеров) на решётке и эффективных межатомных взаимодействий. Кластерное разложение может быть математически точным и бесконечным, но практично только в усечённом конечном базисе. Однако до сих пор процедура усечения базиса не была строго определена и не гарантировала надёжный результат. Мы предлагаем метод оптимального усечения базиса геометрических кластеров, который ведёт к надёжным предсказаниям термодинамики. Далее для примера мы проводим количественный расчёт термодинамических свойств ГЦК сплава Ni3V и …

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Reply To “Comment On ‘Classical Density Functional Theory Of Freezing In Simple Fluids: Numerically Induced False Solutions’ ”, M. Valera, F. J. Pinski, Duane D. Johnson May 2003

Reply To “Comment On ‘Classical Density Functional Theory Of Freezing In Simple Fluids: Numerically Induced False Solutions’ ”, M. Valera, F. J. Pinski, Duane D. Johnson

Duane D. Johnson

Recently we solved, via discrete numerical grids, the Ramakrishna-Yossouff density-functional theory equations for the freezing transition and obtained an intricate phase diagram of hard-sphere mixtures. Even though such methods provide more variational freedom than basis-set methods, we found that the thermodynamic quantities were sensitive to the spacing of numerical grids employed and observed numerically induced false minima. Dasgupta and Valls have commented that these false minima were due to our use of k-space methods and, hence, their early works based on a fully r-space approach are qualitatively correct, despite also being sensitive to the mesh granularity. Here, we clarify the …

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Predicted Hcp Ag-Al Metastable Phase Diagram, Equilibrium Ground States, And Precipitate Structure, Nikolai A. Zarkevich, Duane D. Johnson Feb 2003

Predicted Hcp Ag-Al Metastable Phase Diagram, Equilibrium Ground States, And Precipitate Structure, Nikolai A. Zarkevich, Duane D. Johnson

Nikolai A. Zarkevich

Formation energies of a number of hcp-based Ag-Al structures are obtained from ab initio electronic-structure calculations and used within a cluster expansion approach to construct an effective alloy Hamiltonian. Formation energies are found to be inherently asymmetric versus composition, providing an incipient tendency for precipitation in Al-rich alloy. Both ground-state search and Monte Carlo simulations based on the cluster expansion are used to determine the metastable hcp Ag-Al phase diagram. A new equilibrium hcp AgAl ground state is predicted and zero-energy domain boundary defects are found. From thermodynamic results, we discuss the precipitate structure and composition in Al-rich Al-Ag alloys …

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Absolute Orientation-Dependent Anisotropic Tin(111) Island Step Energies And Stiffnesses From Shape Fluctuation Analyses, S. Kodambaka, S. V. Khare, V. Petrova, Duane D. Johnson, I. Petrov, J. E. Greene Jan 2003

Absolute Orientation-Dependent Anisotropic Tin(111) Island Step Energies And Stiffnesses From Shape Fluctuation Analyses, S. Kodambaka, S. V. Khare, V. Petrova, Duane D. Johnson, I. Petrov, J. E. Greene

Duane D. Johnson

In situ high-temperature (1165–1248 K) scanning-tunneling microscopy was used to measure temporal fluctuations about the anisotropic equilibrium shape of two-dimensional TiN(111) adatom and vacancy islands on atomically smooth TiN(111) terraces. The equilibrium island shape was found to be a truncated hexagon bounded by alternating 〈110〉 steps, which form [100] and [110] nanofacets with the terrace. Relative step energies β as a function of step orientation φ were obtained from the inverse Legendre transformation of the equilibrium island shape to within an orientation-independent scale factor λ, the equilibrium chemical potential of the island per unit TiN area. We find that for …

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Linear And Nonlinear Effects Of Habitat Structure On Composition And Abundance In The Macroinvertebrate Community Of A Large River, Timothy W. Stewart, Tammy L. Shumaker, Thomas A. Radzio Jan 2003

Linear And Nonlinear Effects Of Habitat Structure On Composition And Abundance In The Macroinvertebrate Community Of A Large River, Timothy W. Stewart, Tammy L. Shumaker, Thomas A. Radzio

Timothy W. Stewart

We used an experiment and regression analyses to quantify effects of spatial variation in habitat structure abundance on a riverine macroinvertebrate community under winter conditions. Concrete slabs (0.21 m2; n 5 24) with different numbers of stones (mean individual stone surface area 5 6.44 cm2) attached to upper faces were placed in the James River and retrieved after 28 d. Macroinvertebrate abundance and taxonomic richness on slabs were significantly positively related to stone abundance. Total macroinvertebrate abundance and abundance of oligochaetes (Nais spp.), Asiatic clams (Corbicula fluminea), caddisflies (Leptoceridae), riffle beetles (Elmidae) and stoneflies (Strophopteryx sp.) were linearly related to …

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Seventy Years Of Forest Change In The Northern Great Lakes Region, Usa, Lisa A. Schulte-Moore, Thomas R. Crow, Dave Cleland Jan 2003

Seventy Years Of Forest Change In The Northern Great Lakes Region, Usa, Lisa A. Schulte-Moore, Thomas R. Crow, Dave Cleland

Lisa A. Schulte Moore

The rates and magnitudes of forest change have important social and economic implications. We address facets of change associated with 20th century recovery of the U.S. Lake States (Michigan, Wisconsin, and Minnesota) forests from the Great Cutover, and discuss ecological and socioeconomic implications for future forest resources.

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Overview Of Data And Conceptual Approaches For Derivation Of Quantitative Structure-Activity Relationships For Ecotoxicological Effects Of Organic Chemicals, Steven P. Bradbury, Christine L. Russom, Gerald T. Ankley, T. Wayne Schultz, John D. Walker Jan 2003

Overview Of Data And Conceptual Approaches For Derivation Of Quantitative Structure-Activity Relationships For Ecotoxicological Effects Of Organic Chemicals, Steven P. Bradbury, Christine L. Russom, Gerald T. Ankley, T. Wayne Schultz, John D. Walker

Steven P. Bradbury

The use of quantitative structure–activity relationships (QSARs) in assessing potential toxic effects of organic chemicals on aquatic organisms continues to evolve as computational efficiency and toxicological understanding advance. With the everincreasing production of new chemicals, and the need to optimize resources to assess thousands of existing chemicals in commerce, regulatory agencies have turned to QSARs as essential tools to help prioritize tiered risk assessments when empirical data are not available to evaluate toxicological effects. Progress in designing scientifically credible QSARs is intimately associated with the development of empirically derived databases of well-defined and quantified toxicity endpoints, which are based on …

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Qsar Prioritization Of Chemical Inventories For Endocrine Disruptor Testing, Steven P. Bradbury, Patricia Schmeider, Ovanes Mekenyan, Gilman Veith Jan 2003

Qsar Prioritization Of Chemical Inventories For Endocrine Disruptor Testing, Steven P. Bradbury, Patricia Schmeider, Ovanes Mekenyan, Gilman Veith

Steven P. Bradbury

Binding affinity between chemicals and the estrogen receptor (ER) serves as an indicator of the potential to cause endocrine disruption through this receptor-mediated endocrine pathway. Estimating ER-binding affinity is, therefore, one strategic approach to reducing the costs of screening chemicals for potential risks of endocrine disruption. While measuring ER binding with in vitro assays may be the first choice in prioritizing chemicals for additional in vitro or in vivo estrogenicity testing, the time and costs associated with screening thousands of chemicals is prohibitive. Recent advances in 3D modeling of the reactivity of flexible structures make in silico methods for estimating …

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An Overview Of The Use Of Quantitative Structure-Activity Relationships For Ranking And Prioritzing Large Chemical Inventories For Environmental Risk Assessments, Steven P. Bradbury, Christine L. Russom, Roger L. Breton, John D. Walker Jan 2003

An Overview Of The Use Of Quantitative Structure-Activity Relationships For Ranking And Prioritzing Large Chemical Inventories For Environmental Risk Assessments, Steven P. Bradbury, Christine L. Russom, Roger L. Breton, John D. Walker

Steven P. Bradbury

Ecological risk assessments for chemical stressors are used to establish linkages between likely exposure concentrations and adverse effects to ecological receptors. At times, it is useful to conduct screening risk assessments to assist in prioritizing or ranking chemicals on the basis of potential hazard and exposure assessment parameters. Ranking of large chemical inventories can provide evidence for focusing research and/or cleanup efforts on specific chemicals of concern. Because of financial and time constraints, data gaps exist, and the risk assessor is left with decisions on which models to use to estimate the parameter of concern. In this review, several methods …

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Influence Of Suspended Solids On Acute Toxicity Of Carbofuran To Daphnia Magna: Ii. An Evaluation Of Potential Interactive Mechanisms, Steven P. Bradbury, Carl Herbrandson, Deborah L. Swackhamer Jan 2003

Influence Of Suspended Solids On Acute Toxicity Of Carbofuran To Daphnia Magna: Ii. An Evaluation Of Potential Interactive Mechanisms, Steven P. Bradbury, Carl Herbrandson, Deborah L. Swackhamer

Steven P. Bradbury

It has been demonstrated that simultaneous exposure of Daphnia magna to suspended solids and a carbamate pesticide potentiates the toxic response to the pesticide. The toxicodynamics between these stressors were investigated to determine possible mechanisms of interaction. Three experimental series were conducted with D. magna to determine: the effect of food availability on carbofuran toxicity; the effect of food availability on jointly administered carbofuran and suspended solids; and changes in the magnitude of effects which can occur with suspended solids of different composition. These experiments demonstrated that both carbofuran toxicity and the joint toxicity of carbofuran and suspended solids to …

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Quantitative Structure-Activity Relationship Models For Prediction Of Estrogen Receptor Binding Affinity Of Structurally Diverse Chemicals, Steven P. Bradbury, Patricia K. Schmeider, Gerald Ankley, Ovanes Mekenyan, John D. Walker Jan 2003

Quantitative Structure-Activity Relationship Models For Prediction Of Estrogen Receptor Binding Affinity Of Structurally Diverse Chemicals, Steven P. Bradbury, Patricia K. Schmeider, Gerald Ankley, Ovanes Mekenyan, John D. Walker

Steven P. Bradbury

The demonstrated ability of a variety of structurally diverse chemicals to bind to the estrogen receptor has raised the concern that chemicals in the environment may be causing adverse effects through interference with nuclear receptor pathways. Many structure–activity relationship models have been developed to predict chemical binding to the estrogen receptor as an indication of potential estrogenicity. Models based on either two-dimensional or three-dimensional molecular descriptions that have been used to predict potential for binding to the estrogen receptor are the subject of the current review. The utility of such approaches to predict binding potential of diverse chemical structures in …

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Influence Of Suspended Solids On Acute Toxicity Of Carbofuran To Daphnia Magna: I. Interactive Effects, Steven P. Bradbury, Carl Herbrandson, Deborah L. Swackhamer Jan 2003

Influence Of Suspended Solids On Acute Toxicity Of Carbofuran To Daphnia Magna: I. Interactive Effects, Steven P. Bradbury, Carl Herbrandson, Deborah L. Swackhamer

Steven P. Bradbury

This study explored the effects on Daphnia magna from exposure to the pesticide carbofuran in combination with stress from suspended solids exposure. Our objective was to assess whether suspended solids affects the toxicodynamic response of D. magna to carbofuran. A series of laboratory experiments was performed where animals were exposed to carbofuran concentrations ranging from 0 to 160 mg/l in combination with suspended solids concentrations ranging from 0 to 10,000 mg/l. In the absence of suspended solids, effects of carbofuran were dose dependent and resulted in an EC(sub)50 of 92 mg/l. Exposure to suspended solids, up to extreme levels that …

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Three-Dimensional Landau Theory For Multivariant Stress-Induced Martensitic Phase Transformations. Iii. Alternative Potentials, Critical Nuclei, Kink Solutions, And Dislocation Theory, Valery I. Levitas, Dean L. Preston, Dong Wook Lee Jan 2003

Three-Dimensional Landau Theory For Multivariant Stress-Induced Martensitic Phase Transformations. Iii. Alternative Potentials, Critical Nuclei, Kink Solutions, And Dislocation Theory, Valery I. Levitas, Dean L. Preston, Dong Wook Lee

Valery I. Levitas

In part III of this paper, alternative Landau potentials for the description of stress-and temperature-induced martensitic phase transformations under arbitrary three-dimensional loading are obtained. These alternative potentials include a sixth-degree (2-4-6) polynomial in Cartesian order parameters and a potential in hyperspherical order parameters. Each satisfies all conditions for the correct description of experiments. The unique features of the potentials are pointed out and a detailed comparison of the potentials is made for NiAl alloy. Analytic solutions of the one-dimensional time-independent Ginzburg-Landau equations for the 2-3-4 and 2-4-6 potentials for a constant-stress tensor and invariant-plane strain are obtained and compared. Solutions …

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Cronin Effect And High-Pt Suppression In Pa Collisions, Dmitri Kharzeev, Yuri V. Kovchegov, Kirill Tuchin Jan 2003

Cronin Effect And High-Pt Suppression In Pa Collisions, Dmitri Kharzeev, Yuri V. Kovchegov, Kirill Tuchin

Kirill Tuchin

We review the predictions of the theory of a color glass condensate for a gluon production cross section in p(d)A collisions. We demonstrate that, at moderate energies, when the gluon production cross section can be calculated in the framework of the McLerran-Venugopalan model, it has only a partonic level Cronin effect in it. At higher energies or rapidities corresponding to smaller values of the Bjorken x, quantum evolution becomes important. The effect of quantum evolution at higher energies or rapidities is to introduce the suppression of high-pT gluons slightly decreasing the Cronin enhancement. At still higher energies or rapidities quantum …

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Acrb Multidrug Efflux Pump Of Escherichia Coli: Composite Substrate-Binding Cavity Of Exceptional Flexibility Generates Its Extremely Wide Substrate Specificity, Edward Yu, Julio R. Aires, Hiroshi Nikaido Jan 2003

Acrb Multidrug Efflux Pump Of Escherichia Coli: Composite Substrate-Binding Cavity Of Exceptional Flexibility Generates Its Extremely Wide Substrate Specificity, Edward Yu, Julio R. Aires, Hiroshi Nikaido

Edward Yu

Gram-negative bacteria have, in general, much higher intrinsic levels of resistance to various antibiotics, antiseptics, dyes, and detergents than do gram-positive bacteria. This is, in part, due to the effectiveness of the outer membrane as a barrier. The porin channels exclude large compounds (for example, vancomycin) and drastically slow down the influx of most antibiotics, which are usually much larger than common nutrients. Most antibiotics and chemotherapeutic agents that act on targets in the cytosol must cross the inner, cytoplasmic membrane, usually by spontaneous diffusion, and this necessitates their being at least moderately lipophilic. These compounds can in principle diffuse …

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