Synthesis and characterization of triglyceride based thermosetting polymers

NASA Astrophysics Data System (ADS)

Can, Erde

2005-07-01

Plant oils, which are found in abundance in all parts of the world and are easily replenished annually, have the potential to replace petroleum as a chemical feedstock for making polymers. Within the past few years, there has been growing interest to use triglycerides as the basic constituent of thermosetting polymers with the necessary rigidity, strength and glass transition temperatures required for engineering applications. Plant oils are not polymerizable in their natural form, however various functional groups that can polymerize can easily be attached to the triglyceride structure making them ideal cross-linking monomers for thermosetting liquid molding resins. Through this research project a number of thermosetting liquid molding resins based on soybean and castor oil, which is a specialty oil with hydroxyls on its fatty acids, have been developed. The triglyceride based monomers were prepared via the malination of the alcoholysis products of soybean and castor oil with various polyols, such as pentaerythritol, glycerol, and Bisphenol A propoxylate. The malinated glycerides were then cured in the presence of a reactive diluent, such as styrene, to form rigid glassy materials with a wide range of properties. In addition to maleate half-esters, methacrylates were also introduced to the glyceride structure via methacrylation of the soybean oil glycerolysis product with methacrylic anhydride. This product, which contains methacrylic acid as by-product, and its blends with styrene also gave rigid materials when cured. The triglyceride based monomers were characterized via conventional spectroscopic techniques. Time resolved FTIR analysis was used to determine the curing kinetics and the final conversions of polymerization of the malinated glyceride-styrene blends. Dynamic Mechanical Analysis (DMA) was used to determine the thermomechanical behavior of these polymers and other mechanical properties were determined via standard mechanical tests. The use of lignin, another renewable resource, as a filler and its effects on the mechanical properties of the polymers based on soybean oil pentaerythritol glyceride maleates and styrene (SOPERMA) was also explored. These novel soybean and castor oil based thermosetting resins show comparable properties to those of commercially successful unsaturated polyester resins and show promise as an alternative to replace these completely petroleum based materials.

Physicochemical properties of peanut oil-based diacylglycerol and their derived oil-in-water emulsions stabilized by sodium caseinate.

PubMed

Long, Zhao; Zhao, Mouming; Liu, Ning; Liu, Daolin; Sun-Waterhouse, Dongxiao; Zhao, Qiangzhong

2015-10-01

High purity peanut oil-based diacylglycerol (PO-DAG) (94.95 wt%) was prepared via enzymatic glycerolysis from peanut oil (PO). The resulting dominance of DAGs was proven to greatly influence the properties of corresponding fresh or frozen-thawed emulsions. Stable fresh oil-in-water emulsions were produced using either PO-DAG or PO, with stability enhanced by increased concentrations of Na-CN. The lower equilibrium interfacial tension along with greater negative ζ-potential of PO revealed that Na-CN was preferentially adsorbed to the PO interface. Adding 0.05 mol/L NaCl to the PO emulsions minimized depletion flocculation caused by the unadsorbed Na-CN, but further NaCl addition increased oil droplet size and concomitant coalescence. For the PO-DAG emulsions, adding 0.2 mol/L NaCl did not significantly (p>0.05) affect their ζ-potential but adding 0.05 or 0.1 mol/L NaCl lowered ζ-potential, although NaCl at these concentrations increased oil droplet size and coalescence. Freezing-thawing process considerably weakened the stability of PO-DAG emulsions. Copyright © 2015 Elsevier Ltd. All rights reserved.

Synthesis of 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate monomer molecule and its characterization by experimental and theoretical methods

NASA Astrophysics Data System (ADS)

Sas, E. B.; Cankaya, N.; Kurt, M.

2018-06-01

In this work 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate monomer has been synthesized as newly, characterized both experimentally and theoretically. Experimentally, it has been characterized by FT-IR, FT-Raman, 1H and 13C NMR spectroscopy techniques. The theoretical calculations have been performed with Density Functional Theory (DFT) including B3LYP method. The scaled theoretical wavenumbers have been assigned based on total energy distribution (TED). Electronic properties of monomer have been performed using time-dependent TD-DFT/B3LYP/B3LYP/6-311G++(d,p) method. The results of experimental have been compared with theoretical values. Both experimental and theoretical methods have shown that the monomer was suitable for the literature.

Synthesis, Characterization, and Theoretical Considerations of 1,2-bis(oxyamino)ethane Salts

NASA Technical Reports Server (NTRS)

Crake, Greg; Hawkins, Tom; Hall, Leslie; Tollison, Kerri; Brand, Adam

2003-01-01

The synthesis, characterization, theoretical calculations, and safety studies of energetic salts of 1,2- bis(oxyamino) ethane, (H2N-O-CH2-CH2-O-NH2), were carried out. The salts were characterized by vibrational (infrared, Raman), multinuclear nmr studies (1H, 13C), differential scanning calorimetry (DSC); elemental analysis; and initial safety testing (impact and friction sensitivity) . Theoretical calculations on the neutral, monoprotonated, and doubly protonated species of ethylene bisoxyamine were carried out using xxxx level of theory for the lowest energy structure and these theoretical results compared with the experimentally observed bond distances and vibrational (ir, Raman) frequency values. The single crystal X-ray diffraction study was carried out on the mono-perchlorate salt revealing a high degree of hydrogen bonding with an unexpected structure.

Ultrasonic geometrical characterization of periodically corrugated surfaces.

PubMed

Liu, Jingfei; Declercq, Nico F

2013-04-01

Accurate characterization of the characteristic dimensions of a periodically corrugated surface using ultrasonic imaging technique is investigated both theoretically and experimentally. The possibility of accurately characterizing the characteristic dimensions is discussed. The condition for accurate characterization and the quantitative relationship between the accuracy and its determining parameters are given. The strategies to avoid diffraction effects instigated by the periodical nature of a corrugated surface are also discussed. Major causes of erroneous measurements are theoretically discussed and experimentally illustrated. A comparison is made between the presented results and the optical measurements, revealing acceptable agreement. This work realistically exposes the capability of the proposed ultrasonic technique to accurately characterize the lateral and vertical characteristic dimensions of corrugated surfaces. Both the general principles developed theoretically as well as the proposed practical techniques may serve as useful guidelines to peers. Copyright © 2012 Elsevier B.V. All rights reserved.

Prediction and theoretical characterization of p-type organic semiconductor crystals for field-effect transistor applications.

PubMed

Atahan-Evrenk, Sule; Aspuru-Guzik, Alán

2014-01-01

The theoretical prediction and characterization of the solid-state structure of organic semiconductors has tremendous potential for the discovery of new high performance materials. To date, the theoretical analysis mostly relied on the availability of crystal structures obtained through X-ray diffraction. However, the theoretical prediction of the crystal structures of organic semiconductor molecules remains a challenge. This review highlights some of the recent advances in the determination of structure-property relationships of the known organic semiconductor single-crystals and summarizes a few available studies on the prediction of the crystal structures of p-type organic semiconductors for transistor applications.

Sibutramine characterization and solubility, a theoretical study

NASA Astrophysics Data System (ADS)

Aceves-Hernández, Juan M.; Nicolás Vázquez, Inés; Hinojosa-Torres, Jaime; Penieres Carrillo, Guillermo; Arroyo Razo, Gabriel; Miranda Ruvalcaba, René

2013-04-01

Solubility data from sibutramine (SBA) in a family of alcohols were obtained at different temperatures. Sibutramine was characterized by using thermal analysis and X-ray diffraction technique. Solubility data were obtained by the saturation method. The van't Hoff equation was used to obtain the theoretical solubility values and the ideal solvent activity coefficient. No polymorphic phenomena were found from the X-ray diffraction analysis, even though this compound is a racemic mixture of (+) and (-) enantiomers. Theoretical calculations showed that the polarisable continuum model was able to reproduce the solubility and stability of sibutramine molecule in gas phase, water and a family of alcohols at B3LYP/6-311++G (d,p) level of theory. Dielectric constant, dipolar moment and solubility in water values as physical parameters were used in those theoretical calculations for explaining that behavior. Experimental and theoretical results were compared and good agreement was obtained. Sibutramine solubility increased from methanol to 1-octanol in theoretical and experimental results.

Characterizing the In-Phase Reflection Bandwidth Theoretical Limit of Artificial Magnetic Conductors With a Transmission Line Model

NASA Technical Reports Server (NTRS)

Xie, Yunsong; Fan, Xin; Chen, Yunpeng; Wilson, Jeefrey D.; Simons, Rainee N.; Xiao, John Q.

2013-01-01

We validate through simulation and experiment that artificial magnetic conductors (AMC s) can be well characterized by a transmission line model. The theoretical bandwidth limit of the in-phase reflection can be expressed in terms of the effective RLC parameters from the surface patch and the properties of the substrate. It is found that the existence of effective inductive components will reduce the in-phase reflection bandwidth of the AMC. Furthermore, we propose design strategies to optimize AMC structures with an in-phase reflection bandwidth closer to the theoretical limit.

Electromagnetic diagnostic techniques for hypervelocity projectile detection, velocity measurement, and size characterization: Theoretical concept and first experimental test

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uhlig, W. Casey; Heine, Andreas, E-mail: andreas.heine@emi.fraunhofer.de

2015-11-14

A new measurement technique is suggested to augment the characterization and understanding of hypervelocity projectiles before impact. The electromagnetic technique utilizes magnetic diffusion principles to detect particles, measure velocity, and indicate relative particle dimensions. It is particularly suited for detection of small particles that may be difficult to track utilizing current characterization methods, such as high-speed video or flash radiography but can be readily used for large particle detection, where particle spacing or location is not practical for other measurement systems. In this work, particles down to 2 mm in diameter have been characterized while focusing on confining the detection signalmore » to enable multi-particle characterization with limited particle-to-particle spacing. The focus of the paper is on the theoretical concept and the analysis of its applicability based on analytical and numerical calculation. First proof-of-principle experimental tests serve to further validate the method. Some potential applications are the characterization of particles from a shaped-charge jet after its break-up and investigating debris in impact experiments to test theoretical models for the distribution of particles size, number, and velocity.« less

Input-output characterization of fiber reinforced composites by P waves

NASA Technical Reports Server (NTRS)

Renneisen, John D.; Williams, James H., Jr.

1990-01-01

Input-output characterization of fiber composites is studied theoretically by tracing P waves in the media. A new path motion to aid in the tracing of P and the reflection generated SV wave paths in the continuum plate is developed. A theoretical output voltage from the receiving transducer is calculated for a tone burst. The study enhances the quantitative and qualitative understanding of the nondestructive evaluation of fiber composites which can be modeled as transversely isotropic media.

Theoretical and experimental characterization of the first hyperpolarizability

NASA Astrophysics Data System (ADS)

Perez-Moreno, Javier

We present a theoretical and experimental study of the molecular susceptibilities. The generalized Thomas-Kuhn sum rules are used to characterize the nonlinear response of organic chromophores in terms of fundamental parameters. The nonlinear optical performance of real molecules is evaluated from the calculation of the quantum limits and Hyper-Rayleigh scattering measurements. Different strategies for the enhancement of nonlinear behavior at the molecular and supramolecular level are evaluated and new paradigms for de design of more efficient nonlinear molecules are proposed.

Principles of Reform and Reforming Principal Training: A Theoretical Perspective.

ERIC Educational Resources Information Center

Bjork, Lars G.; Ginsberg, Rick

1995-01-01

Examines reform debates in educational administration training programs using a theoretical framework derived from Thomas Kuhn's notion of paradigm. Most administrator training programs in the United States are characterized as hybrid/preparadigm departments unlikely to undertake fundamental changes. Using a collaborative school leadership program…

Ten deg off-axis tensile test for intralaminar shear characterization of fiber composites

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Sinclair, J. H.

1976-01-01

A combined theoretical and experimental investigation was conducted to assess the suitability of the 10 deg off-axis tensile test specimen for the intralaminar shear characterization of unidirectional composites. Composite mechanics, a combined-stress failure criterion, and a finite element analysis were used to determine theoretically the stress-strain variation across the specimen width and the relative stress and strain magnitudes at the 10 deg plane. Strain gages were used to measure the strain variation across the specimen width at specimen midlength and near the end tabs. Specimens from Mod-I/epoxy, T-300/epoxy, and S-glass/epoxy were used in the experimental program. It was found that the 10 deg off-axis tensile test specimen is suitable for intralaminar shear characterization and it is recommended that it should be considered as a possible standard test specimen for such a characterization.

Characterization of zinc alloy by sheet bulging test with analytical models and digital image correlation

NASA Astrophysics Data System (ADS)

Vitu, L.; Laforge, N.; Malécot, P.; Boudeau, N.; Manov, S.; Milesi, M.

2018-05-01

Zinc alloys are used in a wide range of application such as electronics, automotive and building construction. Their various shapes are generally obtained by metal forming operation such as stamping. Therefore, it is important to characterize the material with adequate characterization tests. Sheet Bulging Test (SBT) is well recognized in the metal forming community. Different theoretical models of the literature for the evaluation of thickness and radius of the deformed sheet in SBT have been studied in order to get the hardening curve of different materials. These theoretical models present the advantage that the experimental procedure is very simple. But Koç et al. showed their limitation, since the combination of thickness and radius evaluations depend on the material. As Zinc alloys are strongly anisotropic with a special crystalline structure, a procedure is adopted for characterizing the hardening curve of a Zinc alloy. The anisotropy is first studied with tensile test, and SBT with elliptical dies is also investigated. Parallel to this, Digital Image Correlation (DIC) measures are carried out. The results obtained from theoretical models and DIC measures are compared. Measures done on post-mortem specimens complete the comparisons. Finally, DIC measures give better results and the resulting hardening curve of the studied zinc alloy is provided.

Experimental characterization of pairwise correlations from triple quantum correlated beams generated by cascaded four-wave mixing processes

NASA Astrophysics Data System (ADS)

Wang, Wei; Cao, Leiming; Lou, Yanbo; Du, Jinjian; Jing, Jietai

2018-01-01

We theoretically and experimentally characterize the performance of the pairwise correlations from triple quantum correlated beams based on the cascaded four-wave mixing (FWM) processes. The pairwise correlations between any two of the beams are theoretically calculated and experimentally measured. The experimental and theoretical results are in good agreement. We find that two of the three pairwise correlations can be in the quantum regime. The other pairwise correlation is always in the classical regime. In addition, we also measure the triple-beam correlation which is always in the quantum regime. Such unbalanced and controllable pairwise correlation structures may be taken as advantages in practical quantum communications, for example, hierarchical quantum secret sharing. Our results also open the way for the classification and application of quantum states generated from the cascaded FWM processes.

Characterizing the propagation evolution of wave patterns and vortex structures in astigmatic transformations of Hermite-Gaussian beams

NASA Astrophysics Data System (ADS)

Chen, Y. F.; Chang, C. C.; Lee, C. Y.; Tung, J. C.; Liang, H. C.; Huang, K. F.

2018-01-01

Theoretical wave functions are analytically derived to characterize the propagation evolution of the Hermite-Gaussian (HG) beams transformed by a single-lens astigmatic mode converter with arbitrary angle. The derived wave functions are related to the combination of the rotation transform and the antisymmetric fractional Fourier transform. The derived formula is systematically validated by using an off-axis diode-pumped solid-state laser to generate various high-order HG beams for mode conversions. In addition to validation, the creation and evolution of vortex structures in the transformed HG beams are numerically manifested. The present theoretical analyses can be used not only to characterize the evolution of the transformed beams but to design the optical vortex beams with various forms.

Instrumentation for the detection and characterization of exoplanets.

PubMed

Pepe, Francesco; Ehrenreich, David; Meyer, Michael R

2014-09-18

In no other field of astrophysics has the impact of new instrumentation been as substantial as in the domain of exoplanets. Before 1995 our knowledge of exoplanets was mainly based on philosophical and theoretical considerations. The years that followed have been marked, instead, by surprising discoveries made possible by high-precision instruments. Over the past decade, the availability of new techniques has moved the focus of research from the detection to the characterization of exoplanets. Next-generation facilities will produce even more complementary data that will lead to a comprehensive view of exoplanet characteristics and, by comparison with theoretical models, to a better understanding of planet formation.

Final Report: "Recreating Planet Cores in the Laboratory"

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jeanloz, Raymond

2017-06-02

The grant supported a combination of experimental and theoretical research characterizing materials at high pressures (above 0.1-1 TPa = 1-10 million atmospheres) and modest temperatures (below 20,000-100,000 K). This is the “warm dense” (sub-nuclear) regime relevant to understanding the properties of planets, and also to characterizing the chemical bonding forces between atoms. As such, the experiments provide important validation and extensions of theoretical simulations based on quantum mechanics, and offer new insights into the nature and evolution of planets, including the thousands of recently discovered extra-solar planets. In particular, our experiments have documented that: 1) helium can separate from hydrogenmore » at conditions existing inside Jupiter and Saturn, providing much of these planets’ internal energy hence observed luminosities; 2) water ice is likely present in a superionic state with mobile protons inside Uranus and Neptune; 3) rock (oxides) can become metallic at conditions inside “super-Earths” and other large planets, thereby contributing to their magnetic fields; and 4) the “statistical atom” regime that provides the theoretical foundation for characterizing materials at planetary and astrophysical conditions is now accessible to experimental testing.« less

Synthesis and Characterization of Ca, Mg, La- PMMA Polymer Composites for Phosphate Removal

EPA Science Inventory

In this study calcium, magnesium and lanthanum- PMMA polymer composites were synthesized, characterized and investigated for phosphate removal from wastewater using rapid small scale column tests. Theoretical and experimental capacity of the media was determined and unused and sp...

Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

PubMed Central

Castro, Maria Eugenia; Percino, Maria Judith; Chapela, Victor M.; Ceron, Margarita; Soriano-Moro, Guillermo; Lopez-Cruz, Jorge; Melendez, Francisco J.

2013-01-01

A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyryl)pyridine, trans-2-[3-methyl-(m-cyanostyryl)] pyridine and trans-4-(m-cyanostyryl)pyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT) in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT) and the Gauge-Including Atomic Orbital (GIAO) methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl-substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds. PMID:23429190

Pulsed CO2 characterization for lidar use

NASA Technical Reports Server (NTRS)

Jaenisch, Holger M.

1992-01-01

An account is given of a scaled functional testbed laser for space-qualified coherent-detection lidar applications which employs a CO2 laser. This laser has undergone modification and characterization for inherent performance capabilities as a model of coherent detection. While characterization results show good overall performance that is in agreement with theoretical predictions, frequency-stability and pulse-length limitations severely limit the laser's use in coherent detection.

Experimental and theoretical studies on the structural, spectroscopic and hydrogen bonding on 4-nitro-n-(2,4-dinitrophenyl) benzenamine

NASA Astrophysics Data System (ADS)

Subhapriya, G.; Kalyanaraman, S.; Jeyachandran, M.; Ragavendran, V.; Krishnakumar, V.

2018-04-01

Synthesized 4-nitro-N-(2,4-dinitrophenyl) benzenamine (NDPBA) molecule was confirmed applying the tool of NMR. Theoretical prediction addressed the NMR chemical shifts and correlated well with the experimental data. The molecule subjected to theoretical DFT at 6-311++G** level unraveled the spectroscopic and structural properties of the NDPBA molecule. Moreover the structural features proved the occurrence of intramolecular Nsbnd H· · O hydrogen bonding in the molecule which was further confirmed with the help of Frontier molecular orbital analysis. Vibrational spectroscopic characterization through FT-IR and Raman experimentally and theoretically gave an account for the vibrational properties. An illustration of the topology of the molecule theoretically helped also in finding the hydrogen bonding energy.

A Theoretical Analysis of the Influence of Electroosmosis on the Effective Ionic Mobility in Capillary Zone Electrophoresis

ERIC Educational Resources Information Center

Hijnen, Hens

2009-01-01

A theoretical description of the influence of electroosmosis on the effective mobility of simple ions in capillary zone electrophoresis is presented. The mathematical equations derived from the space-charge model contain the pK[subscript a] value and the density of the weak acid surface groups as parameters characterizing the capillary. It is…

A comparative study of theoretical graph models for characterizing structural networks of human brain.

PubMed

Li, Xiaojin; Hu, Xintao; Jin, Changfeng; Han, Junwei; Liu, Tianming; Guo, Lei; Hao, Wei; Li, Lingjiang

2013-01-01

Previous studies have investigated both structural and functional brain networks via graph-theoretical methods. However, there is an important issue that has not been adequately discussed before: what is the optimal theoretical graph model for describing the structural networks of human brain? In this paper, we perform a comparative study to address this problem. Firstly, large-scale cortical regions of interest (ROIs) are localized by recently developed and validated brain reference system named Dense Individualized Common Connectivity-based Cortical Landmarks (DICCCOL) to address the limitations in the identification of the brain network ROIs in previous studies. Then, we construct structural brain networks based on diffusion tensor imaging (DTI) data. Afterwards, the global and local graph properties of the constructed structural brain networks are measured using the state-of-the-art graph analysis algorithms and tools and are further compared with seven popular theoretical graph models. In addition, we compare the topological properties between two graph models, namely, stickiness-index-based model (STICKY) and scale-free gene duplication model (SF-GD), that have higher similarity with the real structural brain networks in terms of global and local graph properties. Our experimental results suggest that among the seven theoretical graph models compared in this study, STICKY and SF-GD models have better performances in characterizing the structural human brain network.

Theoretical characterization of the minimum energy path for hydrogen atom addition to N2 - Implications for the unimolecular lifetime of HN2

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Duchovic, Ronald J.; Rohlfing, Celeste Mcmichael

1989-01-01

Results are reported from CASSCF externally contracted CI ab initio computations of the minimum-energy path for the addition of H to N2. The theoretical basis and numerical implementation of the computations are outlined, and the results are presented in extensive tables and graphs and characterized in detail. The zero-point-corrected barrier for HN2 dissociation is estimated as 8.5 kcal/mol, and the lifetime of the lowest-lying quasi-bound vibrational state of HN2 is found to be between 88 psec and 5.8 nsec (making experimental observation of this species very difficult).

Theoretical and experimental research in space photovoltaics

NASA Technical Reports Server (NTRS)

Faur, Mircea; Faur, Maria

1995-01-01

Theoretical and experimental research is outlined for indium phosphide solar cells, other solar cells for space applications, fabrication and performance measurements of shallow homojunction InP solar cells for space applications, improved processing steps and InP material characterization with applications to fabrication of high efficiency radiation resistant InP solar cells and other opto-electronic InP devices, InP solar cells fabricated by thermal diffusion, experiment-based predicted high efficiency solar cells fabricated by closed-ampoule thermal diffusion, radiation resistance of diffused junction InP solar cells, chemical and electrochemical characterization and processing of InP diffused structures and solar cells, and progress in p(+)n InP diffused solar cells.

MUSIC-characterization of small scatterers for normal measurement data

NASA Astrophysics Data System (ADS)

Griesmaier, Roland; Hanke, Martin

2009-07-01

We investigate the reconstruction of the positions of a collection of small metallic objects buried beneath the ground from measurements of the vertical component of scattered fields corresponding to vertically polarized dipole excitations on a horizontal two-dimensional measurement device above the surface of the ground. A MUSIC reconstruction method for this problem has recently been proposed by Iakovleva et al (2007 IEEE Trans. Antennas Propag. 55 2598). In this paper, we give a rigorous theoretical justification of this method. To that end we prove a characterization of the positions of the scatterers in terms of the measurement data, applying an asymptotic analysis of the scattered fields. We present numerical results to illustrate our theoretical findings.

SbCl3-catalyzed one-pot synthesis of 4,4′-diaminotriarylmethanes under solvent-free conditions: Synthesis, characterization, and DFT studies

PubMed Central

2011-01-01

Summary A simple, efficient, and mild procedure for a solvent-free one-step synthesis of various 4,4′-diaminotriarylmethane derivatives in the presence of antimony trichloride as catalyst is described. Triarylmethane derivatives were prepared in good to excellent yields and characterized by elemental analysis, FTIR, 1H and 13C NMR spectroscopic techniques. The structural and vibrational analysis were investigated by performing theoretical calculations at the HF and DFT levels of theory by standard 6-31G*, 6-31G*/B3LYP, and B3LYP/cc-pVDZ methods and good agreement was obtained between experimental and theoretical results. PMID:21445373

Modeling of information diffusion in Twitter-like social networks under information overload.

PubMed

Li, Pei; Li, Wei; Wang, Hui; Zhang, Xin

2014-01-01

Due to the existence of information overload in social networks, it becomes increasingly difficult for users to find useful information according to their interests. This paper takes Twitter-like social networks into account and proposes models to characterize the process of information diffusion under information overload. Users are classified into different types according to their in-degrees and out-degrees, and user behaviors are generalized into two categories: generating and forwarding. View scope is introduced to model the user information-processing capability under information overload, and the average number of times a message appears in view scopes after it is generated by a given type user is adopted to characterize the information diffusion efficiency, which is calculated theoretically. To verify the accuracy of theoretical analysis results, we conduct simulations and provide the simulation results, which are consistent with the theoretical analysis results perfectly. These results are of importance to understand the diffusion dynamics in social networks, and this analysis framework can be extended to consider more realistic situations.

Theoretical and experimental characterization of the DUal-BAse transistor (DUBAT)

NASA Astrophysics Data System (ADS)

Wu, Chung-Yu; Wu, Ching-Yuan

1980-11-01

A new A-type integrated voltage controlled differential negative resistance device using an extra effective base region to form a lateral pnp (npn) bipolar transistor beside the original base region of a vertical npn (pnp) bipolar junction transistor, and so called the DUal BAse Transistor (DUBAT), is studied both experimentally and theoretically, The DUBAT has three terminals and is fully comparible with the existing bipolar integrated circuits technologies. Based upon the equivalent circuit of the DUBAT, a simple first-order analytical theory is developed, and important device parameters, such as: the I-V characteristic, the differential negative resistance, and the peak and valley points, are also characterized. One of the proposed integrated structures of the DUBAT, which is similar in structure to I 2L but with similar high density and a normally operated vertical npn transistor, has been successfully fabricated and studied. Comparisons between the experimental data and theoretical analyses are made, and show in satisfactory agreements.

Modeling of Information Diffusion in Twitter-Like Social Networks under Information Overload

PubMed Central

Li, Wei

2014-01-01

Due to the existence of information overload in social networks, it becomes increasingly difficult for users to find useful information according to their interests. This paper takes Twitter-like social networks into account and proposes models to characterize the process of information diffusion under information overload. Users are classified into different types according to their in-degrees and out-degrees, and user behaviors are generalized into two categories: generating and forwarding. View scope is introduced to model the user information-processing capability under information overload, and the average number of times a message appears in view scopes after it is generated by a given type user is adopted to characterize the information diffusion efficiency, which is calculated theoretically. To verify the accuracy of theoretical analysis results, we conduct simulations and provide the simulation results, which are consistent with the theoretical analysis results perfectly. These results are of importance to understand the diffusion dynamics in social networks, and this analysis framework can be extended to consider more realistic situations. PMID:24795541

Characterization of protein folding by a Φ-value calculation with a statistical-mechanical model.

PubMed

Wako, Hiroshi; Abe, Haruo

2016-01-01

The Φ-value analysis approach provides information about transition-state structures along the folding pathway of a protein by measuring the effects of an amino acid mutation on folding kinetics. Here we compared the theoretically calculated Φ values of 27 proteins with their experimentally observed Φ values; the theoretical values were calculated using a simple statistical-mechanical model of protein folding. The theoretically calculated Φ values reflected the corresponding experimentally observed Φ values with reasonable accuracy for many of the proteins, but not for all. The correlation between the theoretically calculated and experimentally observed Φ values strongly depends on whether the protein-folding mechanism assumed in the model holds true in real proteins. In other words, the correlation coefficient can be expected to illuminate the folding mechanisms of proteins, providing the answer to the question of which model more accurately describes protein folding: the framework model or the nucleation-condensation model. In addition, we tried to characterize protein folding with respect to various properties of each protein apart from the size and fold class, such as the free-energy profile, contact-order profile, and sensitivity to the parameters used in the Φ-value calculation. The results showed that any one of these properties alone was not enough to explain protein folding, although each one played a significant role in it. We have confirmed the importance of characterizing protein folding from various perspectives. Our findings have also highlighted that protein folding is highly variable and unique across different proteins, and this should be considered while pursuing a unified theory of protein folding.

Characterization of protein folding by a Φ-value calculation with a statistical-mechanical model

PubMed Central

Wako, Hiroshi; Abe, Haruo

2016-01-01

The Φ-value analysis approach provides information about transition-state structures along the folding pathway of a protein by measuring the effects of an amino acid mutation on folding kinetics. Here we compared the theoretically calculated Φ values of 27 proteins with their experimentally observed Φ values; the theoretical values were calculated using a simple statistical-mechanical model of protein folding. The theoretically calculated Φ values reflected the corresponding experimentally observed Φ values with reasonable accuracy for many of the proteins, but not for all. The correlation between the theoretically calculated and experimentally observed Φ values strongly depends on whether the protein-folding mechanism assumed in the model holds true in real proteins. In other words, the correlation coefficient can be expected to illuminate the folding mechanisms of proteins, providing the answer to the question of which model more accurately describes protein folding: the framework model or the nucleation-condensation model. In addition, we tried to characterize protein folding with respect to various properties of each protein apart from the size and fold class, such as the free-energy profile, contact-order profile, and sensitivity to the parameters used in the Φ-value calculation. The results showed that any one of these properties alone was not enough to explain protein folding, although each one played a significant role in it. We have confirmed the importance of characterizing protein folding from various perspectives. Our findings have also highlighted that protein folding is highly variable and unique across different proteins, and this should be considered while pursuing a unified theory of protein folding. PMID:28409079

Synthesis and Characterization of Heterobimetallic Iridium-Aluminum and Rhodium-Aluminum Complexes.

PubMed

Brewster, Timothy P; Nguyen, Tan H; Li, Zhongjing; Eckenhoff, William T; Schley, Nathan D; DeYonker, Nathan J

2018-02-05

We demonstrate the synthesis and characterization of a new class of late-transition-metal-aluminum heterobimetallic complexes via a novel synthetic pathway. Complexes of this type are exceedingly rare. Joint experimental and theoretical data sheds light on the electronic effect of ligands containing aluminum moieties on late-transition-metal complexes.

Towards a Methodology for the Characterization of Teachers' Didactic-Mathematical Knowledge

ERIC Educational Resources Information Center

Pino-Fan, Luis R.; Assis, Adriana; Castro, Walter F.

2015-01-01

This research study aims at exploring the use of some dimensions and theoretical-methodological tools suggested by the model of Didactic-Mathematical Knowledge (DMK) for the analysis, characterization and development of knowledge that teachers should have in order to efficiently develop within their practice. For this purpose, we analyzed the…

Design and characterization of molecular nonlinear optical switches.

PubMed

Castet, Frédéric; Rodriguez, Vincent; Pozzo, Jean-Luc; Ducasse, Laurent; Plaquet, Aurélie; Champagne, Benoît

2013-11-19

Nanoscale structures, including molecules, supramolecules, polymers, functionalized surfaces, and crystalline/amorphous solids, can commute between two or more forms, displaying contrasts in their nonlinear optical (NLO) properties. Because of this property, they have high potential for applications in data storage, signal processing, and sensing. As potential candidates for integration into responsive materials, scientists have been intensely studying organic and organometallic molecules with switchable first hyperpolarizability over the past two decades. As a result of this, researchers have been able to synthesize and characterize several families of molecular NLO switches that differ by the stimulus used to trigger the commutation. These stimuli can include light irradiation, pH variation, redox reaction, and ion recognition, among others. The design of multistate (including several switchable units) and multifunctional (triggered with different stimuli) systems has also motivated a large amount of work, aiming at the improvement of the storage capacity of optical memories or the diversification of the addressability of the devices. In complement to the synthesis of the compounds and the characterization of their NLO responses by means of hyper-Rayleigh scattering, quantum chemical calculations play a key role in the design of molecular switches with high first hyperpolarizability contrasts. Through the latter, we can gain a fundamental understanding of the various factors governing the efficiency of the switches. These are not easily accessible experimentally, and include donor/acceptor contributions, frequency dispersion, and solvent effects. In this Account, we illustrate the similarities of the experimental and theoretical tools to design and characterize highly efficient NLO switches but also the difficulties in comparing them. After providing a critical overview of the different theoretical approaches used for evaluating the first hyperpolarizabilities, we report two case studies in which theoretical simulations have provided guidelines to design NLO switches with improved efficiencies. The first example presents the joint theoretical/experimental characterization of a new family of multi-addressable NLO switches based on benzazolo-oxazolidine derivatives. The second focuses on the photoinduced commutation in merocyanine-spiropyran systems, where the significant NLO contrast could be exploited for metal cation identification in a new generation of multiusage sensing devices. Finally, we illustrate the impact of environment on the NLO switching properties, with examples based on the keto-enol equilibrium in anil derivatives. Through these representative examples, we demonstrate that the rational design of molecular NLO switches, which combines experimental and theoretical approaches, has reached maturity. Future challenges consist in extending the investigated objects to supramolecular architectures involving several NLO-responsive units, in order to exploit their cooperative effects for enhancing the NLO responses and contrasts.

When VSEPR Fails: Experimental and Theoretical Investigations of the Behavior of Alkaline-Earth-Metal Acetylides

PubMed Central

Guino-o, Marites A.; Alexander, Jacob S.; McKee, Michael L.; Hope, Håkon; Englich, Ulrich B.

2014-01-01

The synthesis, structural, and spectral characterization as well as a theoretical study of a family of alkaline-earth-metal acetylides provides insights into synthetic access and the structural and bonding characteristics of this group of highly reactive compounds. Based on our earlier communication that reported unusual geometry for a family of triphenylsilyl-substituted alkaline-earth-metal acetylides, we herein present our studies on an expanded family of target derivatives, providing experimental and theoretical data to offer new insights into the intensively debated theme of structural chemistry in heavy alkaline-earth-metal chemistry. PMID:19844925

Application of THz Vibrational Spectroscopy to Molecular Characterization and the Theoretical Fundamentals: An Illustration Using Saccharide Molecules.

PubMed

Zhang, Feng; Wang, Houng-Wei; Tominaga, Keisuke; Hayashi, Michitoshi; Hasunuma, Tomohisa; Kondo, Akihiko

2017-02-01

This work illustrates several theoretical fundamentals for the application of THz vibrational spectroscopy to molecular characterization in the solid state using two different types of saccharide systems as examples. Four subjects have been specifically addressed: (1) the qualitative differences in the molecular vibrational signatures monitored by THz and mid-IR vibrational spectroscopy; (2) the selection rules for THz vibrational spectroscopy as applied to crystalline and amorphous systems; (3) a normal mode simulation, using α-l-xylose as an example; and (4) a rigorous mode analysis to quantify the percentage contributions of the intermolecular and intramolecular vibrations to the normal mode of interest. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Experimental and theoretical studies of a pyrazole-thiazolidin-2,4-di-one hybrid

NASA Astrophysics Data System (ADS)

Mushtaque, Md.; Avecilla, Fernando; Haque, Ashanul; Perwez, Ahmad; Khan, Md. Shahzad; Rizvi, M. Moshahid Alam

2017-08-01

The present work describes synthesis, characterization and biological evaluations of a hybrid compound 10 composed of two intriguing scaffolds pyrazole and thiazolidin-2,4-di-one. The title compound was obtained via multi-step reaction and characterized by a number of techniques (viz. IR, UV-Visible, 1H-NMR, 13C-NMR and MS) including X-ray crystallography. The structural and photophysical data of compound 10 were well supported by theoretical calculations performed at density functional (DFT) level. In-vitro anticancer studies on different human cancer cell lines indicated moderate to low activity of the compounds. The molecular target of the compound was predicted through in-silico studies. Finding of the studies are presented herein.

On the group theoretical approach to the Quantum Theory of an interacting spin-0 particle

NASA Astrophysics Data System (ADS)

Nisticò, Giuseppe

2016-01-01

We point out a difficulty that arises in extending the group theoretical approach that deductively establish the quantum theory of a free particle to the case of an interacting particle. Then we develop an approach which overcomes this difficulty. The result is a theory of an interacting particle where the standard theory is characterized by specific covariance properties related to the interaction.

Electrical Characterization of GaSb Based Semiconductors for 2-4 micrometers Diode Laser Applications

DTIC Science & Technology

1996-06-01

to experience the dynamics of working with Jim Scofield whose knowledge seemed complementary to my own, providing an excellent sounding board to dig...111-2 Theoretical Aspects of Deep Level Energies and Capture Cross S ectio n s...111-37 Table 111-3. Summary of the theoretical estimates and experimental measurements of the valence band offset at the AlAs-GaAs heterointerface

Constitutive models for static and dynamic response of geotechnical materials

NASA Astrophysics Data System (ADS)

Nemat-Nasser, S.

1983-11-01

The objective of this research program has been to develop realistic macroscopic constitutive relations which describe static and dynamic properties of geotechnical materials (soils and rocks). To this end a coordinated theoretical and experimental activity has been followed. The theoretical work includes a balanced combination of statistical microscopic (at the grain size level) modeling and a nonclassical elasto-plastic macroscopic formulation. The latter includes the effects of internal friction, plastic compressibility, and pressure sensitivity, as well as anisotropy which is commonly observed in geotechnical materials. The following specific goals have been sought: (1) to develop three-dimensional constitutive relations under ordinary or high pressures (such as those induced by blasting or tectonic forces which may cause a large amount of densification by relative motion and possible crushing of grains); and (2) to examine and characterize the behavior of saturated granular materials under dynamic loading. The latter item includes characterization of possible liquefaction and subsidence which may be induced in granular materials under confining pressure by ground vibration or passage of waves. The theoretical work has been carefully coordinated with key experiments in order to: (1) understand the basic physics of the process, both at macroscopic and microscopic levels; (2) to verify the corresponding theoretical predictions; and (3) to establish relevant material parameters.

Photoelectron Spectroscopic and Theoretical Study of B-16(-) and B-16(2-): An All-Boron Naphthalene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sergeeva, Alina P.; Zubarev, Dmitry Y.; Zhai, Hua Jin

Although boron clusters were experimentally studied shortly after the discovery of the fullerenes, their structural characterization was only possible fairly recently when we combined photoelectron spectroscopy (PES) and theoretical calculations to investigate the structures and bonding of boron clusters. Early theoretical studies indicated that small boron clusters do not assume cage-like structures, which are common in bulk boron and compounds; instead, planar or quasi-planar structures were suggested. The combined PES and theoretical studies show indeed boron clusters with up to 15 atom are planar, and only at B20 does a three-dimensional (3D) structure (double ring) become energetically competitive, whereas B20-more » still remains planar. A recent ion mobility and theoretical study showed that for Bn + the doublering 3D structure becomes competitive at B16 +7.« less

Differentiating and defusing theoretical Ecology's criticisms: A rejoinder to Sagoff's reply to Donhauser (2016).

PubMed

Donhauser, Justin

2017-06-01

In a (2016) paper in this journal, I defuse allegations that theoretical ecological research is problematic because it relies on teleological metaphysical assumptions. Mark Sagoff offers a formal reply. In it, he concedes that I succeeded in establishing that ecologists abandoned robust teleological views long ago and that they use teleological characterizations as metaphors that aid in developing mechanistic explanations of ecological phenomena. Yet, he contends that I did not give enduring criticisms of theoretical ecology a fair shake in my paper. He says this is because enduring criticisms center on concerns about the nature of ecological networks and forces, the instrumentality of ecological laws and theoretical models, and the relation between theoretical and empirical methods in ecology that that paper does not broach. Below I set apart the distinct criticisms Sagoff presents in his commentary and respond to each in turn. Copyright © 2017 Elsevier Ltd. All rights reserved.

Multicomponent Transport through Realistic Zeolite Membranes: Characterization & Transport in Nanoporous Networks

DOE Office of Scientific and Technical Information (OSTI.GOV)

William C. Conner

These research studies focused on the characterization and transport for porous solids which comprise both microporosity and mesoporosity. Such materials represent membranes made from zeolites as well as for many new nanoporous solids. Several analytical sorption techniques were developed and evaluated by which these multi-dimensional porous solids could be quantitatively characterized. Notably an approach by which intact membranes could be studied was developed and applied to plate-like and tubular supported zeolitic membranes. Transport processes were studied experimentally and theoretically based on the characterization studies.

Dynamic seismic signatures of saturated porous rocks containing two orthogonal sets of fractures: theory versus numerical simulations

NASA Astrophysics Data System (ADS)

Guo, Junxin; Rubino, J. Germán; Glubokovskikh, Stanislav; Gurevich, Boris

2018-05-01

The dispersion and attenuation of seismic waves are potentially important attributes for the non-invasive detection and characterization of fracture networks. A primary mechanism for these phenomena is wave-induced fluid flow (WIFF), which can take place between fractures and their embedding background (FB-WIFF), as well as within connected fractures (FF-WIFF). In this work, we propose a theoretical approach to quantify seismic dispersion and attenuation related to these two manifestations of WIFF in saturated porous rocks permeated by two orthogonal sets of fractures. The methodology is based on existing theoretical models for rocks with aligned fractures, and we consider three types of fracture geometries, namely, periodic planar fractures, randomly spaced planar fractures and penny-shaped cracks. Synthetic 2-D rock samples with different degrees of fracture intersections are then explored by considering both the proposed theoretical approach and a numerical upscaling procedure that provides the effective seismic properties of generic heterogeneous porous media. The results show that the theoretical predictions are in overall good agreement with the numerical simulations, in terms of both the stiffness coefficients and the anisotropic properties. For the seismic dispersion and attenuation caused by FB-WIFF, the theoretical model for penny-shaped cracks matches the numerical simulations best, whereas for representing the effects due to FF-WIFF the periodic planar fractures model turns out to be the most suitable one. The proposed theoretical approach is easy to apply and is applicable not only to 2-D but also to 3-D fracture systems. Hence, it has the potential to constitute a useful framework for the seismic characterization of fractured reservoirs, especially in the presence of intersecting fractures.

Synthesis, characterization and theoretical study in gaseous and solid phases of the imine 4-Acetyl-N-(4-methoxybenzylidene)aniline

NASA Astrophysics Data System (ADS)

Batista, J. F. N.; Cruz, J. W.; Doriguetto, A. C.; Torres, C.; de Almeida, E. T.; Camps, I.

2017-11-01

In the present paper we describe the synthesis and characterization of the Schiff's base or imine 4-Acetyl-N-(4-methoxybenzylidene)aniline (1), which provided experimental support for the theoretical calculations. The imine was characterized by infrared spectroscopy and single crystal XRD techniques. The computational studies were performed using the density functional theory (DFT) for the gaseous and solid phases. As similar compounds already shown biological activity, the pharmacokinetic properties of (1) were evaluated. Our results shown that (1), in its gaseous form, it is electronically stable and has pharmacological drug like properties. Due to its structural similarity with commercial drugs, it is a promise candidate to act as a nonsteroidal anti-inflammatory and to treat dementia, sleep disorders, alcohol dependence, and psychosis. From the solid state calculations we obtain that (1) is a low gap semiconductor and can act as an absorber for electromagnetic radiations with energy greater that ∼ 0.9eV .

Fast Reacting Nano Composite Energetic Materials: Synthesis and Combustion Characterization

DTIC Science & Technology

2015-08-24

mg of composite resulting in a loose powder fill estimated to be 7% of the theoretical maximum density. Once prepared, the tube was placed in a steel ...theoretical maximum density. Once prepared, the tube was placed in a steel combustion chamber and the experimental setup is schematically represented... Valery Levitas. "Effect of oxide shell growth on ano- aluminum thermite propagation rates." Combustion and Flame 159 (2012): 3448-3453. I. Liakosa

Theoretical and material studies on thin-film electroluminescent devices

NASA Technical Reports Server (NTRS)

Summers, C. J.; Brennan, K. F.

1986-01-01

Electroluminescent materials and device technology were assessed. The evaluation strongly suggests the need for a comprehensive theoretical and experimental study of both materials and device structures, particularly in the following areas: carrier generation and multiplication; radiative and nonradiative processes of luminescent centers; device modeling; new device concepts; and single crystal materials growth and characterization. Modeling of transport properties of hot electrons in ZnSe and the generation of device concepts were initiated.

Material characterization of structural adhesives in the lap shear mode

NASA Technical Reports Server (NTRS)

Sancaktar, E.; Schenck, S. C.

1983-01-01

A general method for characterizing structual adhesives in the bonded lap shear mode is proposed. Two approaches in the form of semiempirical and theoretical approaches are used. The semiempirical approach includes Ludwik's and Zhurkov's equations to describe respectively, the failure stresses in the constant strain rate and constant stress loading modes with the inclusion of the temperature effects. The theoretical approach is used to describe adhesive shear stress-strain behavior with the use of viscoelastic or nonlinear elastic constitutive equations. Two different model adhesives are used in the single lap shear mode with titanium adherends. These adhesives (one of which was developed at NASA Langley Research Center) are currently considered by NASA for possible aerospace applications. Use of different model adhesives helps in assessment of the generality of the method.

Viscoplastic Model Development with an Eye Toward Characterization

NASA Technical Reports Server (NTRS)

Freed, Alan D.; Walker, Kevin P.

1995-01-01

A viscoplastic theory is developed that reduces analytically to creep theory under steady-state conditions. A viscoplastic model is constructed within this theoretical framework by defining material functions that have close ties to the physics of inelasticity. As a consequence, this model is easily characterized-only steady-state creep data, monotonic stress-strain curves, and saturated stress-strain hysteresis loops are required.

Marine Renewable Energy: Resource Characterization and Physical Effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Zhaoqing; Copping, Andrea E.

This complete reference to marine renewable energy covers aspects of resource characterization and physical effects of harvesting the ocean’s vast and powerful resources—from wave and tidal stream to ocean current energy. Experts in each of these areas contribute their insights to provide a cohesive overview of the marine renewable energy spectrum based on theoretical, numerical modeling, and field-measurement approaches.

The crystallographic, spectroscopic and theoretical studies on (E)-2-(((4-chlorophenyl)imino)methyl)-5-(diethylamino)phenol and (E)-2-(((3-chlorophenyl)imino)methyl)-5-(diethylamino)phenol molecules

NASA Astrophysics Data System (ADS)

Demirtaş, Güneş; Dege, Necmi; Ağar, Erbil; Uzun, Sümeyye Gümüş

2018-01-01

Two new salicylideneaniline (SA) derivative compounds (E)-2-(((4-chlorophenyl)imino)methyl)-5-(diethylamino)phenol, compound (I), and (E)-2-(((3-chlorophenyl)imino)methyl)-5-(diethylamino)phenol, compound (II), have been synthesized and characterized by single crystal X-ray diffraction, IR spectroscopy, 1H NMR, 13C NMR and theoretical methods. Both of the compounds which are Schiff base derivatives are isomer of each other. While the compound (I) crystallizes in centrosymmetric monoclinic space group P 21/c, the compound (II) crystallizes in orthorhombic space group P 212121. The theoretical parameters of the molecules have been calculated by using Hartree-Fock (HF) and density functional theory (DFT/B3LYP) with 6-31G (d,p) basis set. These theoretical parameters have been compared with the experimental parameters obtained by XRD. The experimental geometries of the compounds have been superimposed with the theoretical geometries calculated by HF and DFT methods. Furthermore, the theoretical IR calculations, molecular electrostatic potential maps (MEP) and frontier molecular orbitals have been created for the compounds.

A new simple local muscle recovery model and its theoretical and experimental validation.

PubMed

Ma, Liang; Zhang, Wei; Wu, Su; Zhang, Zhanwu

2015-01-01

This study was conducted to provide theoretical and experimental validation of a local muscle recovery model. Muscle recovery has been modeled in different empirical and theoretical approaches to determine work-rest allowance for musculoskeletal disorder (MSD) prevention. However, time-related parameters and individual attributes have not been sufficiently considered in conventional approaches. A new muscle recovery model was proposed by integrating time-related task parameters and individual attributes. Theoretically, this muscle recovery model was compared to other theoretical models mathematically. Experimentally, a total of 20 subjects participated in the experimental validation. Hand grip force recovery and shoulder joint strength recovery were measured after a fatiguing operation. The recovery profile was fitted by using the recovery model, and individual recovery rates were calculated as well after fitting. Good fitting values (r(2) > .8) were found for all the subjects. Significant differences in recovery rates were found among different muscle groups (p < .05). The theoretical muscle recovery model was primarily validated by characterization of the recovery process after fatiguing operation. The determined recovery rate may be useful to represent individual recovery attribute.

Overview of the Brooklyn traffic real-time ambient pollutant penetration and environmental dispersion (B-TRAPPED) study: theoretical background and model for design of field experiments.

PubMed

Hahn, Intaek; Wiener, Russell W; Richmond-Bryant, Jennifer; Brixey, Laurie A; Henkle, Stacy W

2009-12-01

The Brooklyn traffic real-time ambient pollutant penetration and environmental dispersion (B-TRAPPED) study was a multidisciplinary field research project that investigated the transport, dispersion, and infiltration processes of traffic emission particulate matter (PM) pollutants in a near-highway urban residential area. The urban PM transport, dispersion, and infiltration processes were described mathematically in a theoretical model that was constructed to develop the experimental objectives of the B-TRAPPED study. In the study, simultaneous and continuous time-series PM concentration and meteorological data collected at multiple outdoor and indoor monitoring locations were used to characterize both temporal and spatial patterns of the PM concentration movements within microscale distances (<500 m) from the highway. Objectives of the study included (1) characterizing the temporal and spatial PM concentration fluctuation and distribution patterns in the urban street canyon; (2) investigating the effects of urban structures such as a tall building or an intersection on the transport and dispersion of PM; (3) studying the influence of meteorological variables on the transport, dispersion, and infiltration processes; (4) characterizing the relationships between the building parameters and the infiltration mechanisms; (5) establishing a cause-and-effect relationship between outdoor-released PM and indoor PM concentrations and identifying the dominant mechanisms involved in the infiltration process; (6) evaluating the effectiveness of a shelter-in-place area for protection against outdoor-released PM pollutants; and (7) understanding the predominant airflow and pollutant dispersion patterns within the neighborhood using wind tunnel and CFD simulations. The 10 papers in this first set of papers presenting the results from the B-TRAPPED study address these objectives. This paper describes the theoretical background and models representing the interrelated processes of transport, dispersion, and infiltration. The theoretical solution for the relationship between the time-dependent indoor PM concentration and the initial PM concentration at the outdoor source was obtained. The theoretical models and solutions helped us to identify important parameters in the processes of transport, dispersion, and infiltration. The B-TRAPPED study field experiments were then designed to investigate these parameters in the hope of better understanding urban PM pollutant behaviors.

Excitability in semiconductor microring lasers: Experimental and theoretical pulse characterization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gelens, L.; Coomans, W.; Van der Sande, G.

2010-12-15

We characterize the operation of semiconductor microring lasers in an excitable regime. Our experiments reveal a statistical distribution of the characteristics of noise-triggered optical pulses that is not observed in other excitable systems. In particular, an inverse correlation exists between the pulse amplitude and duration. Numerical simulations and an interpretation in an asymptotic phase space confirm and explain these experimentally observed pulse characteristics.

Proceedings of the Flat-plate Solar Array Project Research Forum on the High-speed Growth and Characterization of Crystals for Solar Cells

NASA Technical Reports Server (NTRS)

Dumas, K. A. (Editor)

1984-01-01

Theoretical and experimental phenomena, applications, and characterization including stress/strain and other problem areas that limit the rate of growth of crystals suitable for processing into efficient, cost-effective solar cells are discussed. Melt spinning, ribbon growth, rapid solidification, laser recrystallization, and ignot growth of silicon and metals are also discussed.

Gas phase chemistry of N-benzylbenzamides with silver(I) cations: characterization of benzylsilver cation.

PubMed

Sun, Hezhi; Jin, Zhe; Quan, Hong; Sun, Cuirong; Pan, Yuanjiang

2015-03-07

The benzylsilver cation which emerges from the collisional dissociation of silver(I)-N-benzylbenzamide complexes was characterized by deuterium-labeling experiments, theoretical calculations, breakdown curves and substituent effects. The nucleophilic attack of the carbonyl oxygen on an α-hydrogen results in the generation of the benzylsilver cation, which is competitive to the AgH loss with the α-hydrogen.

Conceptual models for cumulative risk assessment.

PubMed

Linder, Stephen H; Sexton, Ken

2011-12-01

In the absence of scientific consensus on an appropriate theoretical framework, cumulative risk assessment and related research have relied on speculative conceptual models. We argue for the importance of theoretical backing for such models and discuss 3 relevant theoretical frameworks, each supporting a distinctive "family" of models. Social determinant models postulate that unequal health outcomes are caused by structural inequalities; health disparity models envision social and contextual factors acting through individual behaviors and biological mechanisms; and multiple stressor models incorporate environmental agents, emphasizing the intermediary role of these and other stressors. The conclusion is that more careful reliance on established frameworks will lead directly to improvements in characterizing cumulative risk burdens and accounting for disproportionate adverse health effects.

Conceptual Models for Cumulative Risk Assessment

PubMed Central

Sexton, Ken

2011-01-01

In the absence of scientific consensus on an appropriate theoretical framework, cumulative risk assessment and related research have relied on speculative conceptual models. We argue for the importance of theoretical backing for such models and discuss 3 relevant theoretical frameworks, each supporting a distinctive “family” of models. Social determinant models postulate that unequal health outcomes are caused by structural inequalities; health disparity models envision social and contextual factors acting through individual behaviors and biological mechanisms; and multiple stressor models incorporate environmental agents, emphasizing the intermediary role of these and other stressors. The conclusion is that more careful reliance on established frameworks will lead directly to improvements in characterizing cumulative risk burdens and accounting for disproportionate adverse health effects. PMID:22021317

Experimental and theoretical study of Rayleigh-Lamb waves in a plate containing a surface-breaking crack

NASA Technical Reports Server (NTRS)

Paffenholz, Joseph; Fox, Jon W.; Gu, Xiaobai; Jewett, Greg S.; Datta, Subhendu K.

1990-01-01

Scattering of Rayleigh-Lamb waves by a normal surface-breaking crack in a plate has been studied both theoretically and experimentally. The two-dimensionality of the far field, generated by a ball impact source, is exploited to characterize the source function using a direct integration technique. The scattering of waves generated by this impact source by the crack is subsequently solved by employing a Green's function integral expression for the scattered field coupled with a finite element representation of the near field. It is shown that theoretical results of plate response, both in frequency and time, are similar to those obtained experimentally. Additionally, implication for practical applications are discussed.

On the contribution of Heinrich Bruns to theoretical geometrical optics. With consideration of his correspondence with scientists of the Zeiss Company in Jena 1888-1893. (German Title: Über den Beitrag von Heinrich Bruns zur theoretischen geometrischen Optik Unter Berücksichtigung seines Briefwechsels mit Wissenschaftlern der Zeiss-Werke in Jena 1888-1893)

NASA Astrophysics Data System (ADS)

Ilgauds, Hans-Joachim; Münzel, Gisela

This paper describes the works of Heinrich Bruns, director of the Leipzig University Observatory, on theoretical geometrical optics, which followed an outstanding tradition in Leipzig. Bruns and his pupils did not stop at theoretical considerations, but applied their findings to practical questions. Bruns' correspondence with opticians of the Zeiss Company in Jena, so far known only fragmentarily, gives impressive evidence of their friendly relationship characterized by mutual regard and stimulation.

Ecological Production Functions: A Theoretical and Practical Exploration

EPA Science Inventory

Ecological production functions characterize relationships between ecosystem condition, management practices, and the delivery of economically valuable ecosystem services. Many in the ecosystem service research community view ecological research directed toward developing ecolog...

Radial current high power dummy load for characterizing the high power laser triggered transformer-type accelerator.

PubMed

Yin, Yi; Zhong, Hui-Huang; Liu, Jin-Liang; Ren, He-Ming; Yang, Jian-Hua; Zhang, Xiao-Ping; Hong, Zhi-qiang

2010-09-01

A radial-current aqueous resistive solution load was applied to characterize a laser triggered transformer-type accelerator. The current direction in the dummy load is radial and is different from the traditional load in the axial. Therefore, this type of dummy load has smaller inductance and fast response characteristic. The load was designed to accommodate both the resistance requirement of accelerator and to allow optical access for the laser. Theoretical and numerical calculations of the load's inductance and capacitance are given. The equivalent circuit of the dummy load is calculated in theory and analyzed with a PSPICE code. The simulation results agree well with the theoretical analysis. At last, experiments of the dummy load applied to the high power spiral pulse forming line were performed; a quasisquare pulse voltage is obtained at the dummy load.

Radial current high power dummy load for characterizing the high power laser triggered transformer-type accelerator

NASA Astrophysics Data System (ADS)

Yin, Yi; Zhong, Hui-Huang; Liu, Jin-Liang; Ren, He-Ming; Yang, Jian-Hua; Zhang, Xiao-Ping; Hong, Zhi-qiang

2010-09-01

A radial-current aqueous resistive solution load was applied to characterize a laser triggered transformer-type accelerator. The current direction in the dummy load is radial and is different from the traditional load in the axial. Therefore, this type of dummy load has smaller inductance and fast response characteristic. The load was designed to accommodate both the resistance requirement of accelerator and to allow optical access for the laser. Theoretical and numerical calculations of the load's inductance and capacitance are given. The equivalent circuit of the dummy load is calculated in theory and analyzed with a PSPICE code. The simulation results agree well with the theoretical analysis. At last, experiments of the dummy load applied to the high power spiral pulse forming line were performed; a quasisquare pulse voltage is obtained at the dummy load.

Structural Characterization of POSS Siloxane Dimer and Trimer (PREPRINT)

DTIC Science & Technology

2005-11-14

68.49 (s, 1 Si); -109.77 (s, 1 Si). Elemental analysis found (theoretical): %C 50.12 (50.11); %H 7.88 (7.71). HPLC showed a single peak. Synthesis...s, 1 Si); -68.88 (s, 1 Si); -110.09 (s, 1 Si). Elemental analysis found (theoretical): %C 51.37 (51.22); %H 7.96 (7.88). HPLC showed a single...when tethered or blended into polydimethylsiloxane . Attempts to model siloxanes28-30 are not new. Sun and Rigby31 were the first to develop a

Black hole state counting in loop quantum gravity: a number-theoretical approach.

PubMed

Agulló, Iván; Barbero G, J Fernando; Díaz-Polo, Jacobo; Fernández-Borja, Enrique; Villaseñor, Eduardo J S

2008-05-30

We give an efficient method, combining number-theoretic and combinatorial ideas, to exactly compute black hole entropy in the framework of loop quantum gravity. Along the way we provide a complete characterization of the relevant sector of the spectrum of the area operator, including degeneracies, and explicitly determine the number of solutions to the projection constraint. We use a computer implementation of the proposed algorithm to confirm and extend previous results on the detailed structure of the black hole degeneracy spectrum.

A scheme for parameterizing ice cloud water content in general circulation models

NASA Technical Reports Server (NTRS)

Heymsfield, Andrew J.; Donner, Leo J.

1989-01-01

A method for specifying ice water content in GCMs is developed, based on theory and in-cloud measurements. A theoretical development of the conceptual precipitation model is given and the aircraft flights used to characterize the ice mass distribution in deep ice clouds is discussed. Ice water content values derived from the theoretical parameterization are compared with the measured values. The results demonstrate that a simple parameterization for atmospheric ice content can account for ice contents observed in several synoptic contexts.

The configuration of the Brazilian scientific field.

PubMed

Barata, Rita B; Aragão, Erika; de Sousa, Luis E P Fernandes; Santana, Taris M; Barreto, Mauricio L

2014-03-01

This article describes the configuration of the scientific field in Brazil, characterizing the scientific communities in every major area of knowledge in terms of installed capacity, ability to train new researchers, and capacity for academic production. Empirical data from several sources of information are used to characterize the different communities. Articulating the theoretical contributions of Pierre Bourdieu, Ludwik Fleck, and Thomas Kuhn, the following types of capital are analyzed for each community: social capital (scientific prestige), symbolic capital (dominant paradigm), political capital (leadership in S & T policy), and economic capital (resources). Scientific prestige is analyzed by taking into account the volume of production, activity index, citations, and other indicators. To characterize symbolic capital, the dominant paradigms that distinguish the natural sciences, the humanities, applied sciences, and technology development are analyzed theoretically. Political capital is measured by presidency in one of the main agencies in the S & T national system, and research resources and fellowships define the economic capital. The article discusses the composition of these different types of capital and their correspondence to structural capacities in various communities with the aim of describing the configuration of the Brazilian scientific field.

Recent theoretical, neural, and clinical advances in sustained attention research

PubMed Central

Fortenbaugh, Francesca C.; DeGutis, Joseph; Esterman, Michael

2017-01-01

Models of attention often distinguish between attention subtypes, with classic models separating orienting, switching, and sustaining functions. Compared to other forms of attention, the neurophysiological basis of sustaining attention has received far less attention yet it is known that momentary failures of sustained attention can have far ranging negative impacts in healthy individuals and lasting sustained attention deficits are pervasive in clinical populations. In recent years, however, there has been increased interest in characterizing moment-to-moment fluctuations in sustained attention in addition to the overall vigilance decrement and understanding how these neurocognitive systems change over the lifespan and across various clinical populations. The use of novel neuroimaging paradigms and statistical approaches has allowed for better characterization of the neural networks supporting sustained attention, and highlighted dynamic interactions within and across multiple distributed networks that predict behavioral performance. These advances have also provided potential biomarkers to identify individuals with sustained attention deficits. These findings have led to new theoretical models of why sustaining focused attention is a challenge for individuals and form the basis for the next generation of sustained attention research, which seeks to accurately diagnose and develop theoretically-driven treatments for sustained attention deficits that affect a variety of clinical populations. PMID:28260249

Experimental and theoretical characterization of an AC electroosmotic micromixer.

PubMed

Sasaki, Naoki; Kitamori, Takehiko; Kim, Haeng-Boo

2010-01-01

We have reported on a novel microfluidic mixer based on AC electroosmosis. To elucidate the mixer characteristics, we performed detailed measurements of mixing under various experimental conditions including applied voltage, frequency and solution viscosity. The results are discussed through comparison with results obtained from a theoretical model of AC electroosmosis. As predicted from the theoretical model, we found that a larger voltage (approximately 20 V(p-p)) led to more rapid mixing, while the dependence of the mixing on frequency (1-5 kHz) was insignificant under the present experimental conditions. Furthermore, the dependence of the mixing on viscosity was successfully explained by the theoretical model, and the applicability of the mixer in viscous solution (2.83 mPa s) was confirmed experimentally. By using these results, it is possible to estimate the mixing performance under given conditions. These estimations can provide guidelines for using the mixer in microfluidic chemical analysis.

Theoretical predictor for candidate structure assignment from IMS data of biomolecule-related conformational space.

PubMed

Schenk, Emily R; Nau, Frederic; Fernandez-Lima, Francisco

2015-06-01

The ability to correlate experimental ion mobility data with candidate structures from theoretical modeling provides a powerful analytical and structural tool for the characterization of biomolecules. In the present paper, a theoretical workflow is described to generate and assign candidate structures for experimental trapped ion mobility and H/D exchange (HDX-TIMS-MS) data following molecular dynamics simulations and statistical filtering. The applicability of the theoretical predictor is illustrated for a peptide and protein example with multiple conformations and kinetic intermediates. The described methodology yields a low computational cost and a simple workflow by incorporating statistical filtering and molecular dynamics simulations. The workflow can be adapted to different IMS scenarios and CCS calculators for a more accurate description of the IMS experimental conditions. For the case of the HDX-TIMS-MS experiments, molecular dynamics in the "TIMS box" accounts for a better sampling of the molecular intermediates and local energy minima.

Solid state division progress report, period ending February 29, 1980

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1980-09-01

Research is reported concerning theoretical solid state physics; surface and near-surface properties of solids; defects in solids; transport properties of solids; neutron scattering; crystal growth and characterization; and isotope research materials.

Viscoelastic Response Of A Highly Filled Polymer

NASA Technical Reports Server (NTRS)

Peng, Steven T. J.; Landel, Robert F.

1992-01-01

Report describes experimental and theoretical studies of nonlinear viscoelastic response of elastomeric binder material filled with small particles of different material. Studies characterize response with sufficient accuracy for use in designing parts subjected to high strains.

Theoretical characterization of the potential energy surface for NH + NO

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1993-01-01

The potential energy surface for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculation to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics.

An improved shear beam method for the characterization of bonded composite joints

NASA Technical Reports Server (NTRS)

Hiel, Clem C.; Brinson, Hal F.

1989-01-01

Closed-form analytical solutions, which govern the displacements and stresses in an adhesive shear beam, are discussed. The remarkable precision with which the shear stresses in the adhesive can be predicted forms the basis of the proposed characterization procedure. The shear modulus of the adhesive is obtained by means of a parameter estimation procedure which requires a symbiosis of theoretical and experimental stress analysis.

Aperture Array Photonic Metamaterials: Theoretical approaches, numerical techniques and a novel application

NASA Astrophysics Data System (ADS)

Lansey, Eli

Optical or photonic metamaterials that operate in the infrared and visible frequency regimes show tremendous promise for solving problems in renewable energy, infrared imaging, and telecommunications. However, many of the theoretical and simulation techniques used at lower frequencies are not applicable to this higher-frequency regime. Furthermore, technological and financial limitations of photonic metamaterial fabrication increases the importance of reliable theoretical models and computational techniques for predicting the optical response of photonic metamaterials. This thesis focuses on aperture array metamaterials. That is, a rectangular, circular, or other shaped cavity or hole embedded in, or penetrating through a metal film. The research in the first portion of this dissertation reflects our interest in developing a fundamental, theoretical understanding of the behavior of light's interaction with these aperture arrays, specifically regarding enhanced optical transmission. We develop an approximate boundary condition for metals at optical frequencies, and a comprehensive, analytical explanation of the physics underlying this effect. These theoretical analyses are augmented by computational techniques in the second portion of this thesis, used both for verification of the theoretical work, and solving more complicated structures. Finally, the last portion of this thesis discusses the results from designing, fabricating and characterizing a light-splitting metamaterial.

Risk analysis for worker exposure to benzene

NASA Astrophysics Data System (ADS)

Hallenbeck, William H.; Flowers, Roxanne E.

1992-05-01

Cancer risk factors (characterized by route, dose, dose rate per kilogram, fraction of lifetime exposed, species, and sex) were derived for workers exposed to benzene via inhalation or ingestion. Exposure at the current Occupational Safety and Health Administration (OSHA) permissible exposure limit (PEL) and at leaking underground storage tank (LUST) sites were evaluated. At the current PEL of 1 ppm, the theoretical lifetime excess risk of cancer from benzene inhalation is ten per 1000. The theoretical lifetime excess risk for worker inhalation exposure at LUST sites ranged from 10 to 40 per 1000. These results indicate that personal protection should be required. The theoretical lifetime excess risk due to soil ingestion is five to seven orders of magnitude less than the inhalation risks.

Intergenerational Conversations: Young Adults' Retrospective Accounts.

ERIC Educational Resources Information Center

Williams, Angie; Giles, Howard

1996-01-01

Combines theoretical insights of communication accommodation theory and the communicative predicament model (CPM) of aging with methodological procedures of interethnic communication. Finds that older communicators in dissatisfying conversations were characterized as being underaccommodative and negatively expressive. Interprets data theoretically…

Group Theoretical Characterization of Wave Equations

NASA Astrophysics Data System (ADS)

Nisticò, Giuseppe

2017-12-01

Group theoretical methods, worked out in particular by Mackey and Wigner, allow to attain the explicit Quantum Theory of a free particle through a purely deductive development based on symmetry principles. The extension of these methods to the case of an interacting particle finds a serious obstacle in the loss of the symmetry condition for the transformations of Galilei's group. The known attempts towards such an extension introduce restrictions which lead to theories empirically too limited. In the present article we show how the difficulties raised by the loss of symmetry can be overcome without the restrictions that affect tha past attempts. According to our results, the different specific forms of the wave equation of an interacting particle are implied by particular first order invariance properties that characterize the interaction with respect to specific sub-groups of galileian transformations. Moreover, the possibility of yet unknown forms of the wave equation is left open.

Multi-scale integration and predictability in resting state brain activity

PubMed Central

Kolchinsky, Artemy; van den Heuvel, Martijn P.; Griffa, Alessandra; Hagmann, Patric; Rocha, Luis M.; Sporns, Olaf; Goñi, Joaquín

2014-01-01

The human brain displays heterogeneous organization in both structure and function. Here we develop a method to characterize brain regions and networks in terms of information-theoretic measures. We look at how these measures scale when larger spatial regions as well as larger connectome sub-networks are considered. This framework is applied to human brain fMRI recordings of resting-state activity and DSI-inferred structural connectivity. We find that strong functional coupling across large spatial distances distinguishes functional hubs from unimodal low-level areas, and that this long-range functional coupling correlates with structural long-range efficiency on the connectome. We also find a set of connectome regions that are both internally integrated and coupled to the rest of the brain, and which resemble previously reported resting-state networks. Finally, we argue that information-theoretic measures are useful for characterizing the functional organization of the brain at multiple scales. PMID:25104933

Synthesis, structural characterization and theoretical studies of a new Schiff base 4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl) imino)methyl)phenol

NASA Astrophysics Data System (ADS)

Cuenú, Fernando; Londoño-Salazar, Jennifer; Torres, John Eduard; Abonia, Rodrigo; D'Vries, Richard F.

2018-01-01

4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl)imino)methyl)phenol (4-OHFPz) was synthesized and characterized by FT-IR, MS, NMR, and single-crystal X-ray diffraction. Optimization of molecular geometry, vibrational frequencies, and chemical shifts were calculated by using the methods of density functional theory (DFT) with B3LYP and B3PW91 as functionals and Hartree-Fock with 6-311G++(d,p) as basis set using the GAUSSIAN 09 program package. With the VEDA 4 software, the vibrational frequencies were assigned in terms of the potential energy distribution (PED). The equilibrium geometries calculated by all methods were compared with X-ray diffraction results, indicating that the theoretical results matches well with the experimental ones. The data obtained from the vibrational analysis and the calculated NMR are consistent with the experimental spectra.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cuevas, F.A.; Curilef, S., E-mail: scurilef@ucn.cl; Plastino, A.R., E-mail: arplastino@ugr.es

The spread of a wave-packet (or its deformation) is a very important topic in quantum mechanics. Understanding this phenomenon is relevant in connection with the study of diverse physical systems. In this paper we apply various 'spreading measures' to characterize the evolution of an initially localized wave-packet in a tight-binding lattice, with special emphasis on information-theoretical measures. We investigate the behavior of both the probability distribution associated with the wave packet and the concomitant probability current. Complexity measures based upon Renyi entropies appear to be particularly good descriptors of the details of the delocalization process. - Highlights: > Spread ofmore » highly localized wave-packet in the tight-binding lattice. > Entropic and information-theoretical characterization is used to understand the delocalization. > The behavior of both the probability distribution and the concomitant probability current is investigated. > Renyi entropies appear to be good descriptors of the details of the delocalization process.« less

Synthesis and characterization of a series of isoniazid hydrazones. Spectroscopic and theoretical study

NASA Astrophysics Data System (ADS)

Ferraresi-Curotto, Verónica; Echeverría, Gustavo A.; Piro, Oscar E.; Pis-Diez, Reinaldo; González-Baró, Ana C.

2017-04-01

A family of hydrazones of isoniazid and a group of hydroxybenzalaldehydes (vanillin, 5-bromovanillin, 5-chlorosalicylaldehyde and 5-bromosalicylaldehyde) were obtained and fully characterized. The results, including theoretical data, are comparatively analyzed along with the already reported hydrazone of o-vanillin. The crystal structures of three compounds were determined. The hydrazones obtained from halogenated aldehydes are isomorphic and chiral to each other. Structures are further stabilized by (pyr)NH+⋯Cl- and OwH⋯Cl- bonds. The vanillin hydrazone shows a conformer that differs from the previously reported. Neighboring molecules are linked to each other through OH⋯N(pyr) bonds, giving rise to a nearly planar polymeric structure. The conformational space was searched and geometries were optimized both in the gas phase and including solvent effects by DFT. Results are extended to describe the 5-bromovanillin hydrazone. FTIR, NMR and electronic spectra were measured and assigned with the help of computational calculations.

Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies

NASA Astrophysics Data System (ADS)

Karakurt, Tuncay; Tahtaci, Hakan; Subasi, Nuriye Tuna; Er, Mustafa; Ağar, Erbil

2016-12-01

In this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures of all synthesized compounds were elucidated by IR, 1H NMR, 13C NMR, elemental analyses techniques. The structure of compound (4) (C9H8N4O2S) was also elucidated by X-ray diffraction analysis. In addition, the theoretical IR spectrum, 1H NMR and 13C NMR chemical shift values, frontier molecular orbital values (FMO) of these molecules were analyzed by using Becke-3- Lee-Yang-Parr (B3LYP) method with LanL2DZ basis set. Finally, molecular docking studies were performed on synthesized compounds using the 4DKI beta-lactam protein structure to determine the potential binding mode of inhibitors.

Retrievals of Aerosol and Cloud Particle Microphysics Using Polarization and Depolarization Techniques

NASA Technical Reports Server (NTRS)

Mishchenko, Michael; Hansen, James E. (Technical Monitor)

2001-01-01

The recent availability of theoretical techniques for computing single and multiple scattering of light by realistic polydispersions of spherical and nonspherical particles and the strong dependence of the Stokes scattering matrix on particle size, shape, and refractive index make polarization and depolarization measurements a powerful particle characterization tool. In this presentation I will describe recent applications of photopolarimetric and lidar depolarization measurements to remote sensing characterization of tropospheric aerosols, polar stratospheric clouds (PSCs), and contrails. The talk will include (1) a short theoretical overview of the effects of particle microphysics on particle single-scattering characteristics; (2) the use of multi-angle multi-spectral photopolarimetry to retrieve the optical thickness, size distribution, refractive index, and number concentration of tropospheric aerosols over the ocean surface; and (3) the application of the T-matrix method to constraining the PSC and contrail particle microphysics using multi-spectral measurements of lidar backscatter and depolarization.

Search for old neutron stars in molecular clouds: Cygnus rift and Cygnus OB7.

NASA Astrophysics Data System (ADS)

Belloni, T.; Zampieri, L.; Campana, S.

1997-03-01

We present the results of a systematic search for old isolated neutron stars (ONSs) in the direction of two giant molecular clouds in Cygnus (Rift and OB7). From theoretical calculations, we expect the detection of a large number of ONSs with the PSPC on board ROSAT. By analyzing the PSPC pointings in the direction of the clouds, we find four sources characterized by count rates (~10^-3^ct/s) and spectral properties consistent with the hypothesis that the X-ray radiation is produced by ONSs and also characterized by the absence of any measurable optical counterpart within their error circle in the digitized red plates of the Palomar All Sky Survey. The importance of follow-up deep observations in the direction of these ONS candidates is discussed. The observational and theoretical approach presented here could be fruitfully applied also to the systematic search for ONSs in other regions of the Galaxy.

Inflight Characterization of the Cassini Spacecraft Propellant Slosh and Structural Frequencies

NASA Technical Reports Server (NTRS)

Lee, Allan Y.; Stupik, Joan

2015-01-01

While there has been extensive theoretical and analytical research regarding the characterization of spacecraft propellant slosh and structural frequencies, there have been limited studies to compare the analytical predictions with measured flight data. This paper uses flight telemetry from the Cassini spacecraft to get estimates of high-g propellant slosh frequencies and the magnetometer boom frequency characteristics, and compares these values with those predicted by theoretical works. Most Cassini attitude control data are available at a telemetry frequency of 0.5 Hz. Moreover, liquid sloshing is attenuated by propellant management device and attitude controllers. Identification of slosh and structural frequency are made on a best-effort basis. This paper reviews the analytical approaches that were used to predict the Cassini propellant slosh frequencies. The predicted frequencies are then compared with those estimated using telemetry from selected Cassini burns where propellant sloshing was observed (such as the Saturn Orbit Insertion burn).

Linear Self-Referencing Techiques for Short-Optical-Pulse Characterization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dorrer, C.; Kang, I.

2008-04-04

Linear self-referencing techniques for the characterization of the electric field of short optical pulses are presented. The theoretical and practical advantages of these techniques are developed. Experimental implementations are described, and their performance is compared to the performance of their nonlinear counterparts. Linear techniques demonstrate unprecedented sensitivity and are a perfect fit in many domains where the precise, accurate measurement of the electric field of an optical pulse is required.

Gas chemical adsorption characterization of lanthanide hexafluoroacetylacetonates

DOE PAGES

Stratz, S. Adam; Jones, Steven J.; Mullen, Austin D.; ...

2017-03-21

Newly-established adsorption enthalpy and entropy values of 12 lanthanide hexafluoroacetylacetonates, denoted Ln[hfac] 4, along with the experimental and theoretical methodology used to obtain these values, are presented for the first time. The results of this work can be used in conjunction with theoretical modeling techniques to optimize a large-scale gas-phase separation experiment using isothermal chromatography. The results to date indicate average adsorption enthalpy and entropy values of the 12 Ln[hfac] 4 complexes ranging from -33 to -139 kJ/mol K and -299 to -557 J/mol, respectively.

Metallized gelled monopropellants

NASA Technical Reports Server (NTRS)

Nieder, Erin G.; Harrod, Charles E.; Rodgers, Frederick C.; Rapp, Douglas C.; Palaszewski, Bryan A.

1992-01-01

Thermochemical calculations of seven metallized monopropellants were conducted to quantify theoretical specific impulse and density specific impulse performance. On the basis of theoretical performance, commercial availability of formulation constituents, and anticipated viscometric behavior, two metallized monopropellants were selected for formulation characterization: triethylene glycol dinitrate, ammonium perchlorate, aluminum and hydrogen peroxide, aluminum. Formulation goals were established, and monopropellant formulation compatibility and hazard sensitivity were experimentally determined. These experimental results indicate that the friction sensitivity, detonation susceptibility, and material handling difficulties of the elevated monopropellant formulations and their constituents pose formidable barriers to their future application as metallized monopropellants.

The enduring value of Gánti's chemoton model and life criteria: Heuristic pursuit of exact theoretical biology.

PubMed

Griesemer, James

2015-09-21

Gánti's chemoton model of the minimal chemical organization of living systems and life criteria for the living state and a living world are characterized. It is argued that these are better interpreted as part of a heuristic pursuit of an exact theoretical biology than as a "definition of life." Several problems with efforts to define life are discussed. Clarifying the proper use of Gánti's ideas to serve constructive engineering idealizations helps to show their enduring value. Copyright © 2015 Elsevier Ltd. All rights reserved.

Development of Humane Interpersonal Relationships

ERIC Educational Resources Information Center

Kleptsova, Elena Yuryevna; Balabanov, Anton Anatolyevich

2016-01-01

The article reflects some theoretical aspects of humanization of interpersonal relationships in the sphere of education. The notion "humanization of interpersonal relationships" is being analyzed. The authors offer a characterization of some parameters of relationships: orientation, modality, valence, intensity, awareness,…

Optical characterization of high speed microscanners based on static slit profiling method

NASA Astrophysics Data System (ADS)

Alaa Elhady, A.; Sabry, Yasser M.; Khalil, Diaa

2017-01-01

Optical characterization of high-speed microscanners is a challenging task that usually requires special high speed, extremely expensive camera systems. This paper presents a novel simple method to characterize the scanned beam spot profile and size in high-speed optical scanners under operation. It allows measuring the beam profile and the spot sizes at different scanning angles. The method is analyzed theoretically and applied experimentally on the characterization of a Micro Electro Mechanical MEMS scanner operating at 2.6 kHz. The variation of the spot size versus the scanning angle, up to ±15°, is extracted and the dynamic bending curvature effect of the micromirror is predicted.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schreck, S.; Sant, T.; Micallef, D.

Wind turbine structures and components suffer excessive loads and premature failures when key aerodynamic phenomena are not well characterized, fail to be understood, or are inaccurately predicted. Turbine blade rotational augmentation remains incompletely characterized and understood, thus limiting robust prediction for design. Pertinent rotational augmentation research including experimental, theoretical, and computational work has been pursued for some time, but large scale wind tunnel testing is a relatively recent development for investigating wind turbine blade aerodynamics. Because of their large scale and complementary nature, the MEXICO and UAE Phase VI wind tunnel experiments offer unprecedented synergies to better characterize and understandmore » rotational augmentation of blade aerodynamics.« less

Microfabrication of hybrid fluid membrane for microengines

NASA Astrophysics Data System (ADS)

Chutani, R.; Formosa, F.; de Labachelerie, M.; Badel, A.; Lanzetta, F.

2015-12-01

This paper describes the microfabrication and dynamic characterization of thick membranes providing a technological solution for microengines. The studied membranes are called hybrid fluid-membrane (HFM) and consist of two thin membranes that encapsulate an incompressible fluid. This work details the microelectromechanical system (MEMS) scalable fabrication and characterization of HFMs. The membranes are composite structures based on Silicon spiral springs embedded in a polymer (RTV silicone). The anodic bonding of multiple stacks of Si/glass structures, the fluid filling and the sealing have been demonstrated. Various HFMs were successfully fabricated and their dynamic characterization demonstrates the agreement between experimental and theoretical results.

Characterization of the nanoDot OSLD dosimeter in CT.

PubMed

Scarboro, Sarah B; Cody, Dianna; Alvarez, Paola; Followill, David; Court, Laurence; Stingo, Francesco C; Zhang, Di; McNitt-Gray, Michael; Kry, Stephen F

2015-04-01

The extensive use of computed tomography (CT) in diagnostic procedures is accompanied by a growing need for more accurate and patient-specific dosimetry techniques. Optically stimulated luminescent dosimeters (OSLDs) offer a potential solution for patient-specific CT point-based surface dosimetry by measuring air kerma. The purpose of this work was to characterize the OSLD nanoDot for CT dosimetry, quantifying necessary correction factors, and evaluating the uncertainty of these factors. A characterization of the Landauer OSL nanoDot (Landauer, Inc., Greenwood, IL) was conducted using both measurements and theoretical approaches in a CT environment. The effects of signal depletion, signal fading, dose linearity, and angular dependence were characterized through direct measurement for CT energies (80-140 kV) and delivered doses ranging from ∼5 to >1000 mGy. Energy dependence as a function of scan parameters was evaluated using two independent approaches: direct measurement and a theoretical approach based on Burlin cavity theory and Monte Carlo simulated spectra. This beam-quality dependence was evaluated for a range of CT scanning parameters. Correction factors for the dosimeter response in terms of signal fading, dose linearity, and angular dependence were found to be small for most measurement conditions (<3%). The relative uncertainty was determined for each factor and reported at the two-sigma level. Differences in irradiation geometry (rotational versus static) resulted in a difference in dosimeter signal of 3% on average. Beam quality varied with scan parameters and necessitated the largest correction factor, ranging from 0.80 to 1.15 relative to a calibration performed in air using a 120 kV beam. Good agreement was found between the theoretical and measurement approaches. Correction factors for the measurement of air kerma were generally small for CT dosimetry, although angular effects, and particularly effects due to changes in beam quality, could be more substantial. In particular, it would likely be necessary to account for variations in CT scan parameters and measurement location when performing CT dosimetry using OSLD.

Single cigar-shaped nanopores functionalized with amphoteric amino acid chains: experimental and theoretical characterization.

PubMed

Ali, Mubarak; Ramirez, Patricio; Nguyen, Hung Quoc; Nasir, Saima; Cervera, Javier; Mafe, Salvador; Ensinger, Wolfgang

2012-04-24

We present an experimental and theoretical characterization of single cigar-shaped nanopores with pH-responsive carboxylic acid and lysine chains functionalized on the pore surface. The nanopore characterization includes (i) optical images of the nanostructure obtained by FESEM; (ii) different chemical procedures for the nanopore preparation (etching time and functionalizations; pH and electrolyte concentration of the external solution) allowing externally tunable nanopore responses monitored by the current-voltage (I-V) curves; and (iii) transport simulations obtained with a multilayer nanopore model. We show that a single, approximately symmetric nanopore can be operated as a reconfigurable diode showing different rectifying behaviors by applying chemical and electrical signals. The remarkable characteristics of the new nanopore are the sharp response observed in the I-V curves, the improved tunability (with respect to previous designs of symmetric nanopores) which is achieved because of the direct external access to the nanostructure mouths, and the broad range of rectifying properties. The results concern both fundamental concepts useful for the understanding of transport processes in biological systems (ion channels) and applications relevant for tunable nanopore technology (information processing and drug controlled release).

Recent theoretical, neural, and clinical advances in sustained attention research.

PubMed

Fortenbaugh, Francesca C; DeGutis, Joseph; Esterman, Michael

2017-05-01

Models of attention often distinguish among attention subtypes, with classic models separating orienting, switching, and sustaining functions. Compared with other forms of attention, the neurophysiological basis of sustaining attention has received far less notice, yet it is known that momentary failures of sustained attention can have far-ranging negative effects in healthy individuals, and lasting sustained attention deficits are pervasive in clinical populations. In recent years, however, there has been increased interest in characterizing moment-to-moment fluctuations in sustained attention, in addition to the overall vigilance decrement, and understanding how these neurocognitive systems change over the life span and across various clinical populations. The use of novel neuroimaging paradigms and statistical approaches has allowed for better characterization of the neural networks supporting sustained attention and has highlighted dynamic interactions within and across multiple distributed networks that predict behavioral performance. These advances have also provided potential biomarkers to identify individuals with sustained attention deficits. These findings have led to new theoretical models explaining why sustaining focused attention is a challenge for individuals and form the basis for the next generation of sustained attention research, which seeks to accurately diagnose and develop theoretically driven treatments for sustained attention deficits that affect a variety of clinical populations. © 2017 New York Academy of Sciences.

N-(4-Nitrobenzoyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: Synthesis, spectroscopic characterization, X-ray structure and DFT studies

NASA Astrophysics Data System (ADS)

Arslan, N. Burcu; Kazak, Canan; Aydın, Fatma

2012-04-01

The title molecule (C19H17N5O4S·H2O) was synthesized and characterized by IR-NMR spectroscopy, MS and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method with 6-31G(d) basis set, and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies and 1H and 13C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained with respect to the selected torsion angle, which was varied from -180° to +180° in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the compound were investigated by theoretical calculations.

Theoretical study of turbulent channel flow - Bulk properties, pressure fluctuations, and propagation of electromagnetic waves

NASA Technical Reports Server (NTRS)

Canuto, V. M.; Hartke, G. J.; Battaglia, A.; Chasnov, J.; Albrecht, G. F.

1990-01-01

In this paper, we apply two theoretical turbulence models, DIA and the recent GISS model, to study properties of a turbulent channel flow. Both models provide a turbulent kinetic energy spectral function E(k) as the solution of a non-linear equation; the two models employ the same source function but different closures. The source function is characterized by a rate n sub s (k) which is derived from the complex eigenvalues of the Orr-Sommerfeld (OS) equation in which the basic flow is taken to be of a Poiseuille type. The O-S equation is solved for a variety of Reynolds numbers corresponding to available experimental data. A physical argument is presented whereby the central line velocity characterizing the basic flow, U0 sup L, is not to be identified with the U0 appearing in the experimental Reynolds number. The theoretical results are compared with two types of experimental data: (1) turbulence bulk properties, and (2) properties that depend strongly on the structure of the turbulence spectrum at low wave numbers. The only existing analytical expression for Pi (k) cannot be used in the present case because it applies to the case of a flat plate, not a finite channel.

Experimental and Theoretical Performance of a Particle Velocity Vector Sensor in a Hybrid Acoustic Beamformer

DTIC Science & Technology

2009-12-01

characterized first by the amplitude and phase relationship of their transfer functions relative to their co-located pressure microphone. The transfer...The Microflown acoustic particle velocity channels were characterized first by the amplitude and phase relationship of their transfer functions...k H k H k and  34Ĥ k . 3) The angular relationships of the velocity sensors to their respective MRAs were recorded and stored as the values of

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

DOE PAGES

Caskey, Christopher M.; Holder, Aaron; Shulda, Sarah; ...

2016-04-12

Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experimentsmore » indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. Furthermore, this observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn 3N 4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.« less

Detection and characterization of red blood cell (RBC) aggregation with photoacoustics

NASA Astrophysics Data System (ADS)

Hysi, Eno; Saha, Ratan K.; Rui, Min; Kolios, Michael C.

2012-02-01

Red blood cells (RBCs) aggregate in the presence of increased plasma fibrinogen and low shear forces during blood flow. RBC aggregation has been observed in deep vein thrombosis, sepsis and diabetes. We propose using photoacoustics (PA) as a non-invasive imaging modality to detect RBC aggregation. The theoretical and experimental feasibility of PA for detecting and characterizing aggregation was assessed. A simulation study was performed to generate PA signals from non-aggregated and aggregated RBCs using a frequency domain approach and to study the PA signals' dependence on hematocrit and aggregate size. The effect of the finite bandwidth nature of transducers on the PA power spectra was also investigated. Experimental confirmation of theoretical results was conducted using porcine RBC samples exposed to 1064 nm optical wavelength using the Imagio Small Animal PA imaging system (Seno Medical Instruments, Inc., San Antonio, TX). Aggregation was induced with Dextran-70 (Sigma-Aldrich, St. Louis, MO) and the effect of hematocrit and aggregation level was investigated. The theoretical and experimental PA signal amplitude increased linearly with increasing hematocrit. The theoretical dominant frequency content of PA signals shifted towards lower frequencies (<30 MHz) and 9 dB enhancements in spectral power were observed as the size of aggregates increased compared to non-aggregating RBCs. Calibration of the PA spectra with the transducer response obtained from a 200 nm gold film was performed to remove system dependencies. Analysis of the spectral parameters from the calibrated spectra suggested that PA can assess the degree of aggregation at multiple hematocrit and aggregation levels.

QMRA for Drinking Water: 2. The Effect of Pathogen Clustering in Single-Hit Dose-Response Models.

PubMed

Nilsen, Vegard; Wyller, John

2016-01-01

Spatial and/or temporal clustering of pathogens will invalidate the commonly used assumption of Poisson-distributed pathogen counts (doses) in quantitative microbial risk assessment. In this work, the theoretically predicted effect of spatial clustering in conventional "single-hit" dose-response models is investigated by employing the stuttering Poisson distribution, a very general family of count distributions that naturally models pathogen clustering and contains the Poisson and negative binomial distributions as special cases. The analysis is facilitated by formulating the dose-response models in terms of probability generating functions. It is shown formally that the theoretical single-hit risk obtained with a stuttering Poisson distribution is lower than that obtained with a Poisson distribution, assuming identical mean doses. A similar result holds for mixed Poisson distributions. Numerical examples indicate that the theoretical single-hit risk is fairly insensitive to moderate clustering, though the effect tends to be more pronounced for low mean doses. Furthermore, using Jensen's inequality, an upper bound on risk is derived that tends to better approximate the exact theoretical single-hit risk for highly overdispersed dose distributions. The bound holds with any dose distribution (characterized by its mean and zero inflation index) and any conditional dose-response model that is concave in the dose variable. Its application is exemplified with published data from Norovirus feeding trials, for which some of the administered doses were prepared from an inoculum of aggregated viruses. The potential implications of clustering for dose-response assessment as well as practical risk characterization are discussed. © 2016 Society for Risk Analysis.

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

NASA Astrophysics Data System (ADS)

Caskey, Christopher M.; Holder, Aaron; Shulda, Sarah; Christensen, Steven T.; Diercks, David; Schwartz, Craig P.; Biagioni, David; Nordlund, Dennis; Kukliansky, Alon; Natan, Amir; Prendergast, David; Orvananos, Bernardo; Sun, Wenhao; Zhang, Xiuwen; Ceder, Gerbrand; Ginley, David S.; Tumas, William; Perkins, John D.; Stevanovic, Vladan; Pylypenko, Svitlana; Lany, Stephan; Richards, Ryan M.; Zakutayev, Andriy

2016-04-01

Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn3N4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures.

PubMed

Caskey, Christopher M; Holder, Aaron; Shulda, Sarah; Christensen, Steven T; Diercks, David; Schwartz, Craig P; Biagioni, David; Nordlund, Dennis; Kukliansky, Alon; Natan, Amir; Prendergast, David; Orvananos, Bernardo; Sun, Wenhao; Zhang, Xiuwen; Ceder, Gerbrand; Ginley, David S; Tumas, William; Perkins, John D; Stevanovic, Vladan; Pylypenko, Svitlana; Lany, Stephan; Richards, Ryan M; Zakutayev, Andriy

2016-04-14

Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn3N4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Caskey, Christopher M.; Colorado School of Mines, Golden, Colorado 80401; Larix Chemical Science, Golden, Colorado 80401

2016-04-14

Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experimentsmore » indicate that this novel material is N-deficient SnN with tin in the mixed II/IV valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn{sub 3}N{sub 4} spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.« less

Theoretical and experimental research on diversity reception technology in NLOS UV communication system.

PubMed

Han, Dahai; Liu, Yile; Zhang, Kai; Luo, Pengfei; Zhang, Min

2012-07-02

Diversity reception technology is introduced into ultraviolet communication area in this article with theory analysis and practical experiment. The idea of diversity reception was known as a critical effective method in wireless communication area that improves the Gain significantly especially for the multi-scattering channel. A theoretical modeling and simulation method are proposed to depict the principle and feasibility of diversity reception adopted in UV communication. Besides, an experimental test-bed using ultraviolet LED and dual receiver of photomultiplier tube is setup to characterize the effects of diversity receiving in non-line-of-sight (NLOS) ultraviolet communication system. The experiment results are compared with the theoretical ones to verify the accuracy of theoretical modeling and the effect of diversity reception. Equal gain combining (EGC) method was adopted as the diversity mechanism in this paper. The research results of theory and experiment provide insight into the channel characteristics and achievable capabilities of ultraviolet communication system with diversity receiving method.

SITE-SPECIFIC CHARACTERIZATION OF SOIL RADON POTENTIALS

EPA Science Inventory

The report presents a theoretical basis for measuring site-specific radon potentials. However, the empirical measurements suggest that the precision of such measurements is marginal, leaving an uncertainty of about a factor of 2 in site-specific estimates. Although this may be us...

Characterization of defects in copper antimony disulfide

DOE PAGES

Willian de Souza Lucas, Francisco; Peng, Haowei; Johnston, Steve; ...

2017-09-19

Copper antimony disulfide (CuSbS 2) has several excellent bulk optoelectronic properties for photovoltaic absorber applications. Here, we report on the defect properties in CuSbS 2thin film materials and photovoltaic devices studied using several experimental methods supported by theoretical calculations.

Emile's Moral Development. A Rousseauan Perspective on Kohlberg.

ERIC Educational Resources Information Center

Simpson, Evan

1983-01-01

Uses Rousseau's "Emile" to explicate Kohlberg's characterization of moral development and to illuminate several theoretical problems in Kohlberg's cognitive-developmental account. Analysis supports contentions that Kohlberg's concept of morality is unduly narrow and suggests that his one-sidedly rationalistic approach exaggerates the…

An Overview of Conceptual Change Theories

ERIC Educational Resources Information Center

Özdemir, Gökhan; Clark, Douglas B.

2007-01-01

Conceptual change researchers have made significant progress on two prominent but competing theoretical perspectives regarding knowledge structure coherence. These perspectives can be broadly characterized as (1) knowledge-as-theory perspectives and (2) knowledge-as-elements perspectives. These perspectives can be briefly summarized in terms of…

Characterizing nonlinearity in invasive EEG recordings from temporal lobe epilepsy

NASA Astrophysics Data System (ADS)

Casdagli, M. C.; Iasemidis, L. D.; Sackellares, J. C.; Roper, S. N.; Gilmore, R. L.; Savit, R. S.

Invasive electroencephalographic (EEG) recordings from depth and subdural electrodes, performed in eight patients with temporal lobe epilepsy, are analyzed using a variety of nonlinear techniques. A surrogate data technique is used to find strong evidence for nonlinearities in epileptogenic regions of the brain. Most of these nonlinearities are characterized as “spiking” by a wavelet analysis. A small fraction of the nonlinearities are characterized as “recurrent” by a nonlinear prediction algorithm. Recurrent activity is found to occur in spatio-temporal patterns related to the location of the epileptogenic focus. Residual delay maps, used to characterize “lag-one nonlinearity”, are remarkably stationary for a given electrode, and exhibit striking variations among electrodes. The clinical and theoretical implications of these results are discussed.

Accuracy of the raw-data-based effective atomic numbers and monochromatic CT numbers for contrast medium with a dual-energy CT technique.

PubMed

Kawahara, Daisuke; Ozawa, Shuichi; Yokomachi, Kazushi; Tanaka, Sodai; Higaki, Toru; Fujioka, Chikako; Suzuki, Tatsuhiko; Tsuneda, Masato; Nakashima, Takeo; Ohno, Yoshimi; Nagata, Yasushi

2018-02-01

To evaluate the accuracy of raw-data-based effective atomic number (Z eff ) values and monochromatic CT numbers for contrast material of varying iodine concentrations, obtained using dual-energy CT. We used a tissue characterization phantom and varying concentrations of iodinated contrast medium. A comparison between the theoretical values of Z eff and that provided by the manufacturer was performed. The measured and theoretical monochromatic CT numbers at 40-130 keV were compared. The average difference between the Z eff values of lung (inhale) inserts in the tissue characterization phantom was 81.3% and the average Z eff difference was within 8.4%. The average difference between the Z eff values of the varying concentrations of iodinated contrast medium was within 11.2%. For the varying concentrations of iodinated contrast medium, the differences between the measured and theoretical monochromatic CT values increased with decreasing monochromatic energy. The Z eff and monochromatic CT numbers in the tissue characterization phantom were reasonably accurate. The accuracy of the raw-data-based Z eff values was higher than that of image-based Z eff values in the tissue-equivalent phantom. The accuracy of Z eff values in the contrast medium was in good agreement within the maximum SD found in the iodine concentration range of clinical dynamic CT imaging. Moreover, the optimum monochromatic energy for human tissue and iodinated contrast medium was found to be 70 keV. Advances in knowledge: The accuracy of the Z eff values and monochromatic CT numbers of the contrast medium created by raw-data-based, dual-energy CT could be sufficient in clinical conditions.

Understanding 'caring' through biopolitics: the case of nurses under the Nazi regime.

PubMed

Foth, Thomas

2013-10-01

These days, discussions of what might be the 'essence' or the 'core' of nursing and nursing practice sooner or later end in a discussion about the concept of care. Most of the 'newer' nursing theories use this concept as a theoretical core concept. Even though these theoretical approaches use the concept of care with very different philosophical foundations and theoretical consistency, they concur in defining care as the essence of nursing and thereby glorify goodness as the decisive characteristic of nursing. These theoretical approaches neglect the fact that nursing is above all a profession with a societal task and is characterized by an asymmetrical power relation between nurses and their patients. Based on the results of a research project that analysed the role nurses played in the killing of psychiatric patients in Germany during the Nazi regime, I demonstrate that an approach based on the concept of care is not able to explain how nurses were able to commit crimes of such atrocity. These crimes were bound to an emotional investment that sustained the production of 'life unworthy of living'. In the case of nurses under the Nazi regime, certainly a kind of sadism was at issue that can only be explained if we recognize that the social bond is characterized by a certain tension; 'goodness' that caring theories assign to the social bond always coexists with the capacity for destruction. Using the Foucauldian theoretical framework of biopower and biopolitics enables one to analyse violence and power as integral parts of nurses' practice. Seen from this perspective, the killing of patients was part of a biopolitical programme and not a relapse into barbarism. The concept of care obscures the political agenda of nursing and does not provide a critical and political framework to analysing nursing practice. © 2013 John Wiley & Sons Ltd.

The smooth entropy formalism for von Neumann algebras

NASA Astrophysics Data System (ADS)

Berta, Mario; Furrer, Fabian; Scholz, Volkher B.

2016-01-01

We discuss information-theoretic concepts on infinite-dimensional quantum systems. In particular, we lift the smooth entropy formalism as introduced by Renner and collaborators for finite-dimensional systems to von Neumann algebras. For the smooth conditional min- and max-entropy, we recover similar characterizing properties and information-theoretic operational interpretations as in the finite-dimensional case. We generalize the entropic uncertainty relation with quantum side information of Tomamichel and Renner and discuss applications to quantum cryptography. In particular, we prove the possibility to perform privacy amplification and classical data compression with quantum side information modeled by a von Neumann algebra.

Characterization of few transient black hole candidates during their X-ray outbursts with TCAF Solution

NASA Astrophysics Data System (ADS)

Debnath, Dipak; Mondal, S.; Chakrabarti, S. K.; Jana, A.; Molla, A. A.; Chatterjee, D.

The theoretical concept of Chakrabarti-Titarchuk two Component Advective Flow (TCAF) model was introduced around two decades ago in mid-90s. Recently after the inclusion of TCAF model into XSPEC as an additive table model, we find that it is quite capable to fit spectra from different phases of few transient black hole candidates (TBHCs) during their outbursts. This quite agrees with our theoretical understanding. Here, a brief summary of our recent studies of spectral and temporal properties of few TBHCs during their X-ray outbursts with TCAF will be discussed.

Mental illness from the perspective of theoretical neuroscience.

PubMed

Thagard, Paul

2008-01-01

Theoretical neuroscience, which characterizes neural mechanisms using mathematical and computational models, is highly relevant to central problems in the philosophy of psychiatry. These models can help to solve the explanation problem of causally connecting neural processes with the behaviors and experiences found in mental illnesses. Such explanations will also be useful for generating better classifications and treatments of psychiatric disorders. The result should help to eliminate concerns that mental illnesses such as depression and schizophrenia are not objectively real. A philosophical approach to mental illness based on neuroscience need not neglect the inherently social and historical nature of mental phenomena.

Development of an experiment for visible radiation measurements from a satellite

NASA Technical Reports Server (NTRS)

Sekera, Z.; Bradbury, R. E.

1973-01-01

The inversion problem, I.E., determining the atmospheric turbidity from polarimetry of radiation emerging from the earth's atmosphere, is presented. A major theoretical advance was made by finding a successful approximation for the forward peak scattering of aerosols together with a simplified characterization of particle size distributions. An engineering model of a multibarreled photopolarimeter suitable for operation from a satellite was evaluated in laboratory and high altitude jet aircraft tests. Comparison of the data from flights over the Mexican desert with theoretical curves for a Rayleigh atmosphere with negligible turbidity is in agreement.

Development of Nomarski microscopy for quantitative determination of surface topography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hartman, J. S.; Gordon, R. L.; Lessor, D. L.

1979-01-01

The use of Nomarski differential interference contrast (DIC) microscopy has been extended to provide nondestructive, quantitative analysis of a sample's surface topography. Theoretical modeling has determined the dependence of the image intensity on the microscope's optical components, the sample's optical properties, and the sample's surface orientation relative to the microscope. Results include expressions to allow the inversion of image intensity data to determine sample surface slopes. A commercial Nomarski system has been modified and characterized to allow the evaluation of the optical model. Data have been recorded with smooth, planar samples that verify the theoretical predictions.

The smooth entropy formalism for von Neumann algebras

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berta, Mario, E-mail: berta@caltech.edu; Furrer, Fabian, E-mail: furrer@eve.phys.s.u-tokyo.ac.jp; Scholz, Volkher B., E-mail: scholz@phys.ethz.ch

2016-01-15

We discuss information-theoretic concepts on infinite-dimensional quantum systems. In particular, we lift the smooth entropy formalism as introduced by Renner and collaborators for finite-dimensional systems to von Neumann algebras. For the smooth conditional min- and max-entropy, we recover similar characterizing properties and information-theoretic operational interpretations as in the finite-dimensional case. We generalize the entropic uncertainty relation with quantum side information of Tomamichel and Renner and discuss applications to quantum cryptography. In particular, we prove the possibility to perform privacy amplification and classical data compression with quantum side information modeled by a von Neumann algebra.

Probabilistic Meteorological Characterization for Turbine Loads

NASA Astrophysics Data System (ADS)

Kelly, M.; Larsen, G.; Dimitrov, N. K.; Natarajan, A.

2014-06-01

Beyond the existing, limited IEC prescription to describe fatigue loads on wind turbines, we look towards probabilistic characterization of the loads via analogous characterization of the atmospheric flow, particularly for today's "taller" turbines with rotors well above the atmospheric surface layer. Based on both data from multiple sites as well as theoretical bases from boundary-layer meteorology and atmospheric turbulence, we offer probabilistic descriptions of shear and turbulence intensity, elucidating the connection of each to the other as well as to atmospheric stability and terrain. These are used as input to loads calculation, and with a statistical loads output description, they allow for improved design and loads calculations.

Multi-scale theoretical investigation of hydrogen storage in covalent organic frameworks.

PubMed

Tylianakis, Emmanuel; Klontzas, Emmanouel; Froudakis, George E

2011-03-01

The quest for efficient hydrogen storage materials has been the limiting step towards the commercialization of hydrogen as an energy carrier and has attracted a lot of attention from the scientific community. Sophisticated multi-scale theoretical techniques have been considered as a valuable tool for the prediction of materials storage properties. Such techniques have also been used for the investigation of hydrogen storage in a novel category of porous materials known as Covalent Organic Frameworks (COFs). These framework materials are consisted of light elements and are characterized by exceptional physicochemical properties such as large surface areas and pore volumes. Combinations of ab initio, Molecular Dynamics (MD) and Grand Canonical Monte-Carlo (GCMC) calculations have been performed to investigate the hydrogen adsorption in these ultra-light materials. The purpose of the present review is to summarize the theoretical hydrogen storage studies that have been published after the discovery of COFs. Experimental and theoretical studies have proven that COFs have comparable or better hydrogen storage abilities than other competitive materials such as MOF. The key factors that can lead to the improvement of the hydrogen storage properties of COFs are highlighted, accompanied with some recently presented theoretical multi-scale studies concerning these factors.

Self-assembly in Dipolar Fluids

NASA Astrophysics Data System (ADS)

Ronti, Michela; Kantorovich, Sofia

We are studying low temperature structural transitions in dipolar hard spheres (DHS), combining grand-canonical Monte Carlo simulations and direct analytical theoretical calculations. DHS is characterized by long-range anisotropic interactions: it consists of a point dipole at the center of a hard sphere. We are interested in low temperature and low density phase behaviour of DHS systems. From a theoretical point of view the process of self-assembly is not responsible for a phase transition; this belief was completely reverted by theoretical studies showing that the process of self-assembly is alone capable to induce phase transition. On the other hand in the last years it was proved that no sign of critical behaviour is observed, implementing efficient and tailored Monte Carlo algorithms. Moreover a theoretical approach based on Density Functional Theory was developed: a series of structural transitions were discovered providing evidence of a hierarchy in the structures on cooling. We are performing free-energy calculations in order to draw the phase diagram of DHS model. Comparing the numerical results with the theoretical ones shed light on the scenario of temperature induced structural transitions in magnetic nanocolloids. Etn-COLLDENSE (H2020-MCSA-ITN-2014, Grant No. 642774).

Characterization of the conformational probability of N-acetyl-phenylalanyl-NH2 by RHF, DFT, and MP2 computation and AIM analyses, confirmed by jet-cooled infrared data.

PubMed

Chass, Gregory A; Mirasol, Rei S; Setiadi, David H; Tang, Ting-Hua; Chin, Wutharath; Mons, Michel; Dimicoli, Iliana; Dognon, Jean-Pierre; Viskolcz, Bela; Lovas, Sandor; Penke, Botond; Csizmadia, Imre G

2005-06-23

Computational and experimental determinations were carried out in parallel on the conformational probability of N-Acetyl-Phenylalanine-NH2 (NAPA). Ab initio computations were completed at the BLYP/6-311G(df,p), B3LYP/6-31G(d), B3LYP/6-31G(d,p), and B3LYP/6-31+G(d) levels of theory, labeled L/61fp, B/6, B/6p, and B/6+, respectively. Three experimentally identified conformers were compared with theoretical data, confirming their identities as the betaLanti, gammaLgauche+, and gammaLgauche- (BACKBONESIDECHAIN) conformers. Evidence comes from matching experimental and theoretical data for all three constituent N-H stretches of NAPA, with a Delta(Experimental-Theoretical) = approximately 1-3 cm(-1), approximately 0-5 cm(-1), and approximately 1-6 cm(-1), at the L/61fp and B/6+ levels, respectively. Corrected-ZPE relative energies were computed to be 0.14, 0.00, 0.26 and 0.00, 0.67, 0.57 (kcal*mol(-1)) for the betaLanti, gammaLgauche+, and gamma(Lgauche- conformers, respectively, at the L/61fp and B/6+ levels, respectively. The MP2/6-31+G(d) level of theory was subsequently found to give similar relative energies. Characterization of the intramolecular interactions responsible for red and blue shifting of the N-H stretches showed the existence of the following intramolecular interactions: C=O[i]- - -HN[i], (Ar[i])-Cgamma- - -HN[i+1], (Ar[i])-Cdelta-H- - -O=C[i-1] for betaLanti; C=O[i-1]- - -HN[i+1], (Ar[i])-Cgamma- - -HN[i+1], (Ar[i])-C-H- - -O=C[i] for gammaLgauche+; and C=O[i-1]- - -HN[i+1] for gammaLgauche-. Each of these interactions were further investigated and subsequently characterized by orbital population and Atoms-In-Molecules (AIM) analyses, with the identity of overlap and bond critical points (BCP) serving as 'scoring criteria', respectively. Experimental and theoretical carbonyl stretches were also compared and showed good agreement, adding further strength to the synergy between experiment and theory.

Research on Internet-Supported Learning: A Review

ERIC Educational Resources Information Center

Bekele, Teklu Abate; Menchaca, Michael Paul

2008-01-01

How did the Internet affect learning in higher education? What methodological and theoretical issues characterized research on Internet-Supported Learning (ISL)? What implications existed for future research? A constant comparative, qualitative analysis of 29 studies indicated grade achievement was the prime measure of effectiveness in ISL…

Twelve Issues for Cognitive Science.

ERIC Educational Resources Information Center

Norman, Donald A.

Cognitive science is a science of intelligence, of knowledge and its uses. Research is psychological theory follows four major themes: Perception, Attention, Memory, and Performance. Only when the range of cognitive mechanisms and functions is known, can possible theoretical approaches characterizing human thought and cognition be distinguished.…

Thermal Characterization of Edible Oils by Using Photopyroelectric Technique

NASA Astrophysics Data System (ADS)

Lara-Hernández, G.; Suaste-Gómez, E.; Cruz-Orea, A.; Mendoza-Alvarez, J. G.; Sánchez-Sinéncio, F.; Valcárcel, J. P.; García-Quiroz, A.

2013-05-01

Thermal properties of several edible oils such as olive, sesame, and grape seed oils were obtained by using the photopyroelectric technique. The inverse photopyroelectric configuration was used in order to obtain the thermal effusivity of the oil samples. The theoretical equation for the photopyroelectric signal in this configuration, as a function of the incident light modulation frequency, was fitted to the experimental data in order to obtain the thermal effusivity of these samples. Also, the back photopyroelectric configuration was used to obtain the thermal diffusivity of these oils; this thermal parameter was obtained by fitting the theoretical equation for this configuration, as a function of the sample thickness (called the thermal wave resonator cavity), to the experimental data. All measurements were done at room temperature. A complete thermal characterization of these edible oils was achieved by the relationship between the obtained thermal diffusivities and thermal effusivities with their thermal conductivities and volumetric heat capacities. The obtained results are in agreement with the thermal properties reported for the case of the olive oil.

Fragment size distribution statistics in dynamic fragmentation of laser shock-loaded tin

NASA Astrophysics Data System (ADS)

He, Weihua; Xin, Jianting; Zhao, Yongqiang; Chu, Genbai; Xi, Tao; Shui, Min; Lu, Feng; Gu, Yuqiu

2017-06-01

This work investigates the geometric statistics method to characterize the size distribution of tin fragments produced in the laser shock-loaded dynamic fragmentation process. In the shock experiments, the ejection of the tin sample with etched V-shape groove in the free surface are collected by the soft recovery technique. Subsequently, the produced fragments are automatically detected with the fine post-shot analysis techniques including the X-ray micro-tomography and the improved watershed method. To characterize the size distributions of the fragments, a theoretical random geometric statistics model based on Poisson mixtures is derived for dynamic heterogeneous fragmentation problem, which reveals linear combinational exponential distribution. The experimental data related to fragment size distributions of the laser shock-loaded tin sample are examined with the proposed theoretical model, and its fitting performance is compared with that of other state-of-the-art fragment size distribution models. The comparison results prove that our proposed model can provide far more reasonable fitting result for the laser shock-loaded tin.

Synthesis, thermogravimetric, spectroscopic and theoretical characterization of copper(II) complex with 4-chloro-2-nitrobenzenosulfonamide

NASA Astrophysics Data System (ADS)

Camí, G.; Chacón Villalba, E.; Di Santi, Y.; Colinas, P.; Estiu, G.; Soria, D. B.

2011-05-01

4-Chloro-2-nitrobenzenesulfonamide (ClNbsa) was purified and characterized. A new copper(II) complex, [Cu(ClNbsa) 2(NH 3) 2], has been prepared using the sulfonamide as ligand. The thermal behavior of both, the ligand and the Cu(II) complex, was investigated by thermogravimetric analyses (TG) and differential thermal analysis (DT), and the electronic characteristics analyzed by UV-VIS, FTIR, Raman and 1H NMR spectroscopies. The experimental IR, Raman and UV-VIS spectra have been assigned on the basis of DFT calculations at the B3LYP level of theory using the standard (6-31 + G ∗∗) basis set. The geometries have been fully optimized in vacuum and in modeled dimethylsulfoxide (DMSO) solvent, using for the latter a continuum solvation model that reproduced the experimental conditions of the UV-VIS spectroscopy. The theoretical results converged to stable conformations for the free sulfonamide and for the complex, suggesting for the latter a distorted square planar geometry in both environments.

Synthesis, NMR characterization, and a simple application of lithium borotritide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Than, Chit; Morimoto, Hiromi; Andres, H.

1996-12-13

LiBH{sub 4} is a powerful and selective reagent for regiospecific reduction reactions. A simple synthesis of LiB{sup 3}H{sub 4} at near theoretical specific radioactivity is reported. The authors have treated Li{sup 3}H synthesized from tritium gas ({sup 3}H{sub 2}, {approximately}98%) with BBr{sub 3} to produce LiB{sup 3}H{sub 4} (specific activity = 4120 GBq/mmol = 110 Ci/mmol. The maximum theoretical specific activity of LiB{sup 3}H{sub 4} is 4252 GBq/mmol = 115.04 Ci/mmol; 1 matom of {sup 3}H = 1063 GBq = 28.76 Ci.) The tritium labeling performance of the reagent was tested by an exemplary reduction of 2-naphthaldehyde to 2-naphthalenemethanol. LiB{supmore » 3}H{sub 4} and the reduction products were characterized by a combination of {sup 1}H, {sup 3}H, and {sup 11}B NMR techniques, as appropriate. 35 refs., 1 fig.« less

Vibrationally resolved photoelectron spectroscopy of electronic excited states of DNA bases: application to the ã state of thymine cation.

PubMed

Hochlaf, Majdi; Pan, Yi; Lau, Kai-Chung; Majdi, Youssef; Poisson, Lionel; Garcia, Gustavo A; Nahon, Laurent; Al Mogren, Muneerah Mogren; Schwell, Martin

2015-02-19

For fully understanding the light-molecule interaction dynamics at short time scales, recent theoretical and experimental studies proved the importance of accurate characterizations not only of the ground (D0) but also of the electronic excited states (e.g., D1) of molecules. While ground state investigations are currently straightforward, those of electronic excited states are not. Here, we characterized the à electronic state of ionic thymine (T(+)) DNA base using explicitly correlated coupled cluster ab initio methods and state-of-the-art synchrotron-based electron/ion coincidence techniques. The experimental spectrum is composed of rich and long vibrational progressions corresponding to the population of the low frequency modes of T(+)(Ã). This work challenges previous numerous works carried out on DNA bases using common synchrotron and VUV-based photoelectron spectroscopies. We provide hence a powerful theoretical and experimental framework to study the electronic structure of ionized DNA bases that could be generalized to other medium-sized biologically relevant systems.

Phosphine polymerization by nitric oxide: experimental characterization and theoretical predictions of mechanism.

PubMed

Zhao, Yi-Lei; Flora, Jason W; Thweatt, William David; Garrison, Stephen L; Gonzalez, Carlos; Houk, K N; Marquez, Manuel

2009-02-02

A yellow solid material [P(x)H(y)] has been obtained in the reaction of phosphine (PH(3)) and nitric oxide (NO) at room temperature and characterized by thermogravimetric analysis mass spectrometry (TGA-MS) and attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy. In this work using complete basis set (CBS-QB3) methods a plausible mechanism has been investigated for phosphine polymerization in the presence of nitric oxide (NO). Theoretical explorations with the ab initio method suggest (a) instead of the monomer the nitric oxide dimer acts as an initial oxidant, (b) the resulting phosphine oxides (H(3)P=O <--> H(3)P(+)O(-)) in the gas phase draw each other via strong dipolar interactions between the P-O groups, and (c) consequently an autocatalyzed polymerization occurs among the phosphine oxides, forming P-P chemical bonds and losing water. The possible structures of polyhydride phosphorus polymer were discussed. In the calculations a series of cluster models was computed to simulate polymerization.

Characterization of Temporal Semantic Shifts of Peer-to-Peer Communication in a Health-Related Online Community: Implications for Data-driven Health Promotion.

PubMed

Sridharan, Vishnupriya; Cohen, Trevor; Cobb, Nathan; Myneni, Sahiti

2016-01-01

With online social platforms gaining popularity as venues of behavior change, it is important to understand the ways in which these platforms facilitate peer interactions. In this paper, we characterize temporal trends in user communication through mapping of theoretically-linked semantic content. We used qualitative coding and automated text analysis to assign theoretical techniques to peer interactions in an online community for smoking cessation, subsequently facilitating temporal visualization of the observed techniques. Results indicate manifestation of several behavior change techniques such as feedback and monitoring' and 'rewards'. Automated methods yielded reasonable results (F-measure=0.77). Temporal trends among relapsers revealed reduction in communication after a relapse event. This social withdrawal may be attributed to failure guilt after the relapse. Results indicate significant change in thematic categories such as 'social support', 'natural consequences', and 'comparison of outcomes' pre and post relapse. Implications for development of behavioral support technologies that promote long-term abstinence are discussed.

Rethinking pattern formation in reaction-diffusion systems

NASA Astrophysics Data System (ADS)

Halatek, J.; Frey, E.

2018-05-01

The present theoretical framework for the analysis of pattern formation in complex systems is mostly limited to the vicinity of fixed (global) equilibria. Here we present a new theoretical approach to characterize dynamical states arbitrarily far from (global) equilibrium. We show that reaction-diffusion systems that are driven by locally mass-conserving interactions can be understood in terms of local equilibria of diffusively coupled compartments. Diffusive coupling generically induces lateral redistribution of the globally conserved quantities, and the variable local amounts of these quantities determine the local equilibria in each compartment. We find that, even far from global equilibrium, the system is well characterized by its moving local equilibria. We apply this framework to in vitro Min protein pattern formation, a paradigmatic model for biological pattern formation. Within our framework we can predict and explain transitions between chemical turbulence and order arbitrarily far from global equilibrium. Our results reveal conceptually new principles of self-organized pattern formation that may well govern diverse dynamical systems.

Topological nodal-line fermions in spin-orbit metal PbTaSe2

PubMed Central

Bian, Guang; Chang, Tay-Rong; Sankar, Raman; Xu, Su-Yang; Zheng, Hao; Neupert, Titus; Chiu, Ching-Kai; Huang, Shin-Ming; Chang, Guoqing; Belopolski, Ilya; Sanchez, Daniel S.; Neupane, Madhab; Alidoust, Nasser; Liu, Chang; Wang, BaoKai; Lee, Chi-Cheng; Jeng, Horng-Tay; Zhang, Chenglong; Yuan, Zhujun; Jia, Shuang; Bansil, Arun; Chou, Fangcheng; Lin, Hsin; Hasan, M. Zahid

2016-01-01

Topological semimetals can support one-dimensional Fermi lines or zero-dimensional Weyl points in momentum space, where the valence and conduction bands touch. While the degeneracy points in Weyl semimetals are robust against any perturbation that preserves translational symmetry, nodal lines require protection by additional crystalline symmetries such as mirror reflection. Here we report, based on a systematic theoretical study and a detailed experimental characterization, the existence of topological nodal-line states in the non-centrosymmetric compound PbTaSe2 with strong spin-orbit coupling. Remarkably, the spin-orbit nodal lines in PbTaSe2 are not only protected by the reflection symmetry but also characterized by an integer topological invariant. Our detailed angle-resolved photoemission measurements, first-principles simulations and theoretical topological analysis illustrate the physical mechanism underlying the formation of the topological nodal-line states and associated surface states for the first time, thus paving the way towards exploring the exotic properties of the topological nodal-line fermions in condensed matter systems. PMID:26829889

Quantifying the transport properties of lipid mesophases by theoretical modelling of diffusion experiments

NASA Astrophysics Data System (ADS)

Antognini, Luca M.; Assenza, Salvatore; Speziale, Chiara; Mezzenga, Raffaele

2016-08-01

Lyotropic Liquid Crystals (LLCs) are a class of lipid-based membranes with a strong potential for drug-delivery employment. The characterization and control of their transport properties is a central issue in this regard, and has recently prompted a notable volume of research on the topic. A promising experimental approach is provided by the so-called diffusion setup, where the drug molecules diffuse from a feeding chamber filled with water to a receiving one passing through a LLC. In the present work we provide a theoretical framework for the proper description of this setup, and validate it by means of targeted experiments. Due to the inhomogeneity of the system, a rich palette of different diffusion dynamics emerges from the interplay of the different time- and lengthscales thereby present. Our work paves the way to the employment of diffusion experiments to quantitatively characterize the transport properties of LLCs, and provides the basic tools for device diffusion setups with controlled kinetic properties.

Characterization of electronic structure and physicochemical properties of antiparasitic nifurtimox analogues: A theoretical study

NASA Astrophysics Data System (ADS)

Soriano-Correa, Catalina; Raya, A.; Esquivel, Rodolfo O.

American trypanosomiasis, also known as Chagas' disease, is caused by Trypanosoma cruzi (T. cruzi). It is well known that trypanosomes, and particularly T. cruzi, are highly sensitive towards oxidative stress, i.e., to compounds than are able to produce free radicals. Generally, nifurtimox (NFX) and benznidazol are most effective in the acute phase of the disease; therefore, nitroheterocycles constitute good models to design other nitrocompounds with specific biological characteristics. Thus, we have performed an ab initio study at the Hartree-Fock and Density Functional Theory levels of theory of several NFX analogues recently synthesized, to characterize them by obtaining their electronic, structural, and physicochemical properties, which might be linked to the observed antichagasic activity. The antitrypanosomal activity scale previously reported for the NFX analogues studied in this work is in good agreement with our theoretical results, from which we can conclude that the activity seems to be related to the reactivity along with the acidity observed for the most active molecules.

Synthesis, crystal growth, characterization and theoretical studies of 4-aminobenzophenonium picrate

NASA Astrophysics Data System (ADS)

Aditya Prasad, A.; Muthu, K.; Rajasekar, M.; Meenatchi, V.; Meenakshisundaram, S. P.

2015-01-01

Single crystals of 4-aminobenzophenonium picrate (4ABPP) were grown by slow evaporation of a mixed solvent system methanol-acetone (1:1,v/v) containing equimolar quantities of picric acid and 4-aminobenzophenone. The proton and carbon signals are confirmed by nuclear magnetic resonance spectroscopy. The various functional groups present in the molecule are identified by FT-IR analysis. Optimized geometry, first-order molecular hyperpolarizability (β), polarizability (α), bond length, bond angles and excited state energy from theoretical UV were derived by Hartree-Fock calculations. The complete assignment of the vibrational modes for 4-aminobenzophenonium picrate was performed by the scaled quantum mechanics force field (SQMFF) methodology using potential energy distribution. Natural bond orbital (NBO) calculations were employed to study the stabilities arising from charge delocalization and intermolecular interactions of 4ABPP. The atomic charge distributions of the various atoms present in 4ABPP are obtained by Mulliken charge population analysis. The as-grown crystal is further characterized by thermal and optical absorbance studies.

Inflight Characterization of the Cassini Spacecraft Propellant Slosh and Structural Frequencies

NASA Technical Reports Server (NTRS)

Lee, Allan Y.; Stupik, Joan

2015-01-01

While there has been extensive theoretical and analytical research regarding the characterization of spacecraft propellant slosh and structural frequencies, there have been limited studies to compare the analytical predictions with measured flight data. This paper uses flight telemetry from the Cassini spacecraft to get estimates of high-g propellant slosh frequencies and the magnetometer boom frequency characteristics, and compares these values with those predicted by theoretical works. Most Cassini attitude control data are available at a telemetry frequency of 0.5 Hz. Moreover, liquid sloshing is attenuated by propellant management device and attitude controllers. Identification of slosh and structural frequency are made on a best-effort basis. This paper reviews the analytical approaches that were used to predict the Cassini propellant slosh frequencies. The predicted frequencies are then compared with those estimated using telemetry from selected Cassini burns where propellant sloshing was observed (such as the Saturn Orbit Insertion burn). Determination of the magnetometer boom structural frequency is also discussed.

Measuring spatially varying, multispectral, ultraviolet bidirectional reflectance distribution function with an imaging spectrometer

NASA Astrophysics Data System (ADS)

Li, Hongsong; Lyu, Hang; Liao, Ningfang; Wu, Wenmin

2016-12-01

The bidirectional reflectance distribution function (BRDF) data in the ultraviolet (UV) band are valuable for many applications including cultural heritage, material analysis, surface characterization, and trace detection. We present a BRDF measurement instrument working in the near- and middle-UV spectral range. The instrument includes a collimated UV light source, a rotation stage, a UV imaging spectrometer, and a control computer. The data captured by the proposed instrument describe spatial, spectral, and angular variations of the light scattering from a sample surface. Such a multidimensional dataset of an example sample is captured by the proposed instrument and analyzed by a k-mean clustering algorithm to separate surface regions with same material but different surface roughnesses. The clustering results show that the angular dimension of the dataset can be exploited for surface roughness characterization. The two clustered BRDFs are fitted to a theoretical BRDF model. The fitting results show good agreement between the measurement data and the theoretical model.

Comparative thermodynamic studies of aqueous glutaric acid, ammonium sulfate and sodium chloride aerosol at high humidity.

PubMed

Hanford, Kate L; Mitchem, Laura; Reid, Jonathan P; Clegg, Simon L; Topping, David O; McFiggans, Gordon B

2008-10-02

Aerosol optical tweezers are used to simultaneously characterize and compare the hygroscopic properties of two aerosol droplets, one containing inorganic and organic solutes and the second, referred to as the control droplet, containing a single inorganic salt. The inorganic solute is either sodium chloride or ammonium sulfate and the organic component is glutaric acid. The time variation in the size of each droplet (3-7 microm in radius) is recorded with 1 s time resolution and with nanometre accuracy. The size of the control droplet is used to estimate the relative humidity with an accuracy of better than +/-0.09%. Thus, the Kohler curve of the multicomponent inorganic/organic droplet, which characterizes the variation in equilibrium droplet size with relative humidity, can be determined directly. The measurements presented here focus on high relative humidities, above 97%, in the limit of dilute solutes. The experimental data are compared with theoretical treatments that, while ignoring the interactions between the inorganic and organic components, are based upon accurate representations of the activity-concentration relationships of aqueous solutions of the individual salts. The organic component is treated by a parametrized fit to experimental data or by the UNIFAC model and the water activity of the equilibrium solution droplet is calculated using the approach suggested by Clegg, Seinfeld and Brimblecombe or the Zdanovskii-Stokes-Robinson approximation. It is shown that such an experimental strategy, comparing directly droplets of different composition, enables highly accurate measurements of the hygroscopic properties, allowing the theoretical treatments to be rigorously tested. Typical deviations of the experimental measurements from theoretical predictions are shown to be around 1% in equilibrium size, comparable to the variation between the theoretical frameworks considered.

The uses and limitations of the square‐root‐impedance method for computing site amplification

USGS Publications Warehouse

Boore, David

2013-01-01

The square‐root‐impedance (SRI) method is a fast way of computing approximate site amplification that does not depend on the details from velocity models. The SRI method underestimates the peak response of models with large impedance contrasts near their base, but the amplifications for those models is often close to or equal to the root mean square of the theoretical full resonant (FR) response of the higher modes. On the other hand, for velocity models made up of gradients, with no significant impedance changes across small ranges of depth, the SRI method systematically underestimates the theoretical FR response over a wide frequency range. For commonly used gradient models for generic rock sites, the SRI method underestimates the FR response by about 20%–30%. Notwithstanding the persistent underestimation of amplifications from theoretical FR calculations, however, amplifications from the SRI method may often provide more useful estimates of amplifications than the FR method, because the SRI amplifications are not sensitive to details of the models and will not exhibit the many peaks and valleys characteristic of theoretical full resonant amplifications (jaggedness sometimes not seen in amplifications based on averages of site response from multiple recordings at a given site). The lack of sensitivity to details of the velocity models also makes the SRI method useful in comparing the response of various velocity models, in spite of any systematic underestimation of the response. The quarter‐wavelength average velocity, which is fundamental to the SRI method, is useful by itself in site characterization, and as such, is the fundamental parameter used to characterize the site response in a number of recent ground‐motion prediction equations.

a Protocol for High-Accuracy Theoretical Thermochemistry

NASA Astrophysics Data System (ADS)

Welch, Bradley; Dawes, Richard

2017-06-01

Theoretical studies of spectroscopy and reaction dynamics including the necessary development of potential energy surfaces rely on accurate thermochemical information. The Active Thermochemical Tables (ATcT) approach by Ruscic^{1} incorporates data for a large number of chemical species from a variety of sources (both experimental and theoretical) and derives a self-consistent network capable of making extremely accurate estimates of quantities such as temperature dependent enthalpies of formation. The network provides rigorous uncertainties, and since the values don't rely on a single measurement or calculation, the provenance of each quantity is also obtained. To expand and improve the network it is desirable to have a reliable protocol such as the HEAT approach^{2} for calculating accurate theoretical data. Here we present and benchmark an approach based on explicitly-correlated coupled-cluster theory and vibrational perturbation theory (VPT2). Methyldioxy and Methyl Hydroperoxide are important and well-characterized species in combustion processes and begin the family of (ethyl-, propyl-based, etc) similar compounds (much less is known about the larger members). Accurate anharmonic frequencies are essential to accurately describe even the 0 K enthalpies of formation, but are especially important for finite temperature studies. Here we benchmark the spectroscopic and thermochemical accuracy of the approach, comparing with available data for the smallest systems, and comment on the outlook for larger systems that are less well-known and characterized. ^{1}B. Ruscic, Active Thermochemical Tables (ATcT) values based on ver. 1.118 of the Thermochemical Network (2015); available at ATcT.anl.gov ^{2}A. Tajti, P. G. Szalay, A. G. Császár, M. Kállay, J. Gauss, E. F. Valeev, B. A. Flowers, J. Vázquez, and J. F. Stanton. JCP 121, (2004): 11599.

Solid State Division progress report for period ending September 30, 1993

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, P.H.; Hinton, L.W.

1994-08-01

This report covers research progress in the Solid State Division from April 1, 1992, to September 30, 1993. During this period, the division conducted a broad, interdisciplinary materials research program with emphasis on theoretical solid state physics, neutron scattering, synthesis and characterization of materials, ion beam and laser processing, and the structure of solids and surfaces. This research effort was enhanced by new capabilities in atomic-scale materials characterization, new emphasis on the synthesis and processing of materials, and increased partnering with industry and universities. The theoretical effort included a broad range of analytical studies, as well as a new emphasismore » on numerical simulation stimulated by advances in high-performance computing and by strong interest in related division experimental programs. Superconductivity research continued to advance on a broad front from fundamental mechanisms of high-temperature superconductivity to the development of new materials and processing techniques. The Neutron Scattering Program was characterized by a strong scientific user program and growing diversity represented by new initiatives in complex fluids and residual stress. The national emphasis on materials synthesis and processing was mirrored in division research programs in thin-film processing, surface modification, and crystal growth. Research on advanced processing techniques such as laser ablation, ion implantation, and plasma processing was complemented by strong programs in the characterization of materials and surfaces including ultrahigh resolution scanning transmission electron microscopy, atomic-resolution chemical analysis, synchrotron x-ray research, and scanning tunneling microscopy.« less

Black Families. Interdisciplinary Perspectives.

ERIC Educational Resources Information Center

Cheatham, Harold E., Ed.; Stewart, James B., Ed.

Since the early 1960s, the black family has been characterized as pathological. This six-part collection of 18 research studies presents alternative approaches to understanding the special characteristics of black families. Part I, "Theoretical and Methodological Perspectives," comprises a comparison of the pioneering work of W. E. B. Du…

Fabrication Studies of Ternary Rare Earth Sulfides for Infrared Applications.

DTIC Science & Technology

1982-05-01

crystal growth by vapor transport. The objective was to achieve small , high purity, theoretically dense crystals for optical property characterization...Weapons Center White Oak Silver Spring MD 20910 Dr. S. Musikant General Electric Co - RESD 3198 Chestnut Street Philadelphia PA 19101 Dr. W. White

Cognitive Processes in Dissociation: An Analysis of Core Theoretical Assumptions

ERIC Educational Resources Information Center

Giesbrecht, Timo; Lilienfield, Scott O.; Lynn, Steven Jay; Merckelbach, Harald

2008-01-01

Dissociation is typically defined as the lack of normal integration of thoughts, feelings, and experiences into consciousness and memory. The present article critically evaluates the research literature on cognitive processes in dissociation. The authors' review indicates that dissociation is characterized by subtle deficits in neuropsychological…

Socialization Experiences Resulting from Doctoral Engineering Teaching Assistantships

ERIC Educational Resources Information Center

Mena, Irene B.; Diefes-Dux, Heidi A.; Capobianco, Brenda M.

2013-01-01

The purpose of this study was to explore and characterize the types of socialization experiences that result from engineering teaching assistantships. Using situated learning and communities of practice as the theoretical framework, this study highlights the experiences of 28 engineering doctoral students who worked as engineering teaching…

Locating the Semiotic Power of Multimodality

ERIC Educational Resources Information Center

Hull, Glynda A.; Nelson, Mark Evan

2005-01-01

This article reports research that attempts to characterize what is powerful about digital multimodal texts. Building from recent theoretical work on understanding the workings and implications of multimodal communication, the authors call for a continuing empirical investigation into the roles that digital multimodal texts play in real-world…

Professional Competencies of (Prospective) Mathematics Teachers--Cognitive versus Situated Approaches

ERIC Educational Resources Information Center

Kaiser, Gabriele; Blömeke, Sigrid; König, Johannes; Busse, Andreas; Döhrmann, Martina; Hoth, Jessica

2017-01-01

Recent research on the professional competencies of mathematics teachers, which has been carried out during the last decade, is characterized by different theoretical approaches on the conceptualization and evaluation of teachers' professional competencies, namely cognitive versus situated approaches. Building on the international IEA Teacher…

Modeling Learning Processes in Lexical CALL.

ERIC Educational Resources Information Center

Goodfellow, Robin; Laurillard, Diana

1994-01-01

Studies the performance of a novice Spanish student using a Computer-assisted language learning (CALL) system designed for vocabulary enlargement. Results indicate that introspective evidence may be used to validate performance data within a theoretical framework that characterizes the learning approach as "surface" or "deep." (25 references)…

Fluorescent tris-imidazolium sensors for picric acid explosive.

PubMed

Roy, Bijan; Bar, Arun Kumar; Gole, Bappaditya; Mukherjee, Partha Sarathi

2013-02-01

Two new anthracene-functionalized fluorescent tris-imidazolium salts have been synthesized, characterized, and proven to be selective sensors for picric acid, which is a common constituent of many powerful explosives. Theoretical studies revealed an unusual ground-state electron transfer from picrate anion to the sensor molecules.

Synthesis, characterization and photophysical-theoretical analysis of compounds A-π-D. 1. Effect of alkyl-phenyl substituted amines in photophysical properties

NASA Astrophysics Data System (ADS)

Ortega, E.; Montecinos, R.; Cattin, L.; Díaz, F. R.; del Valle, M. A.; Bernède, J. C.

2017-08-01

The study of new dipolar A-π-D molecules, which have an acceptor (A) and donor (D) charge joined by a conjugate bridge, have been an attention focus in the recent years due their different properties. In the current work, a molecular system has been modified in order to compare the effect on properties, such as quantum yield. Thus, two series were generated (alkyl- and alkoxy-substituted) to determine if molecules with tertiary asymmetric amines change their optical properties and whether quantum yield is affected. The different products have been characterized by several techniques such as UV-Vis spectrophotometry, elemental analysis, NMR, FT-IR, mass spectroscopy and fluorescence spectroscopy. Furthermore, their behavior in eight organic solvents, dichloromethane, tetrahydrofuran, ethyl acetate, 1,4-dioxane, acetone, acetonitrile, dimethylformamide and dimethylsulfoxide were experimentally and theoretically studied. The quantum yields were higher for the alkyl-substituted series. Theoretically, the dihedral angles formed between the tertiary amine and carbonyl group moieties have a correlation with quantum yield values, helping to explain why they are higher in non-polar solvents. Consequently, the maximum quantum yield was obtained with (E)-2-cyano-3-(5-((E)-2-(9,9-diethyl-7-(methyl(phenyl)amino)-9H-fluoren-2-yl) vinyl)thiophen-2-yl)acrylic acid (M8-1) in 1,4-dioxane, reaching 98.8%.

Characterization and comparison of perezone with some analogues. Experimental and theoretical study

NASA Astrophysics Data System (ADS)

Escobedo-González, Rene Gerardo; Bahena, Luis; Arias Tellez, José Luis; Hinojosa Torres, Jaime; Ruvalcaba, Rene Miranda; Aceves-Hernández, Juan Manuel

2015-10-01

Perezone had been used for centuries in the traditional Mexican medicine, it is useful and a handful of illness. Perezone and other derivatives also present activity against certain lines of cancer, such as the myeloblastoid leukemia cell line K-562 and carcinoma cell lines (PC-3 and SKLU-1) with IC50 <10 μM. Perezone and isoperezone have shown the major cytotoxic potency. Characterization of perezone was carried out by UV-Visible, IR, DSC, TGA and powder X-ray diffraction, as well as docking studies using caspase-3 structures as receptors. Theoretical studies for optimizing the geometry of perezone were carried out and the results compared with values of single crystal X-ray diffraction. The experimental values of atomic distances, angles and dihedral angles are in good agreement with the theoretical values. Interaction of perezone with the cysteine catalytic site with the caspase-3 was found in the docking studies. A docking study of perezone, with horminone, thymoquinone and isoperezone as ligands and the protein apoptein, caspase-3 as receptor, was carried to demonstrate that the hindrance steric factor, chemical structure and the functional groups are important in the biological activity of these natural products. The docking score energetic values are in good agreement with the experimental cytotoxic results obtained from the experiments when perezone and analogues were studied in different types of cancer.

Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln2O3 sesquioxides (Ln=La, Ce, Pr, Nd)

NASA Astrophysics Data System (ADS)

El-Kelany, Kh. E.; Ravoux, C.; Desmarais, J. K.; Cortona, P.; Pan, Y.; Tse, J. S.; Erba, A.

2018-06-01

Lanthanide sesquioxides are strongly correlated materials characterized by highly localized unpaired electrons in the f band. Theoretical descriptions based on standard density functional theory (DFT) formulations are known to be unable to correctly describe their peculiar electronic and magnetic features. In this study, electronic and magnetic properties of the first four lanthanide sesquioxides in the series are characterized through a reliable description of spin localization as ensured by hybrid functionals of the DFT, which include a fraction of nonlocal Fock exchange. Because of the high localization of the f electrons, multiple metastable electronic configurations are possible for their ground state depending on the specific partial occupation of the f orbitals: the most stable configuration is here found and characterized for all systems. Magnetic ordering is explicitly investigated, and the higher stability of an antiferromagnetic configuration with respect to the ferromagnetic one is predicted. The critical role of the fraction of exchange on the description of their electronic properties (notably, on spin localization and on the electronic band gap) is addressed. In particular, a recently proposed theoretical approach based on a self-consistent definition—through the material dielectric response—of the optimal fraction of exchange in hybrid functionals is applied to these strongly correlated materials.

Synthesis and characterization of (Sn,Zn)O alloys

DOE PAGES

Bikowski, Andre; Holder, Aaron; Peng, Haowei; ...

2016-09-29

SnO exhibits electrical properties that render it promising for solar energy conversion applications, but it also has a strongly indirect band gap. Recent theoretical calculations predict that this disadvantage can be mitigated by isovalent alloying with other group-II oxides such as ZnO. Here, we synthesized new metastable isovalent (Sn,Zn)O alloy thin films by combinatorial reactive co-sputtering and characterized their structural, optical and electrical properties. The alloying of ZnO into SnO leads to a change of the valence state of the tin from Sn 0 via Sn 2+ to Sn 4+, which can be counteracted by reducing the oxygen partial pressuremore » during the deposition. The optical characterization of the smooth <10 at. % Sn 1-xZn xO thin films showed an increase in the absorption coefficient in the range from 1 to 2 eV, which is consistent with the theoretical predictions for the isovalent alloying. However, the experimentally observed alloying effect may be convoluted with the effect of local variations of the Sn oxidation state. As a result, this effect would have to be minimized to improve the (Sn,Zn)O optical and electrical properties for their use as absorbers in solar energy conversion applications.« less

Associative desorption of hydrogen isotopologues from copper surfaces: Characterization of two reaction mechanisms

NASA Astrophysics Data System (ADS)

Kaufmann, Sven; Shuai, Quan; Auerbach, Daniel J.; Schwarzer, Dirk; Wodtke, Alec M.

2018-05-01

We report quantum-state resolved measurements of angular and velocity distributions of the associative desorption of H2, HD, and D2 from Cu(111) and Cu(211) surfaces. The desorbing molecules have bimodal velocity distributions comprising a "fast" channel and a "slow" channel on both facets. The "fast channel" is promoted by both hydrogen incidence translational and vibrational energy, while the "slow channel" is promoted by vibrational energy but inhibited by translational energy. Using detailed balance, we determine state-specific reaction probabilities for dissociative adsorption and compare these to theoretical calculations. The results for the activation barrier for the "fast channel" on Cu(111) are in agreement with theory within "chemical accuracy" (1 kcal/mole). Results on the Cu(211) facet provide direct information on the effect of increasing step density, which is commonly believed to increase reactivity. Differences in reactivity on the (111) and (211) facets are subtle - quantum state specific reactivity on the (211) surface is characterized by a broader distribution of barrier heights whose average values are higher than for reaction on (111). We fully characterize the "slow channel," which has not been found in theoretical calculations although it makes up a large fraction of the reactivity in these experiments.

Potential amoebicidal activity of hydrazone derivatives: synthesis, characterization, electrochemical behavior, theoretical study and evaluation of the biological activity.

PubMed

Toledano-Magaña, Yanis; García-Ramos, Juan Carlos; Navarro-Olivarria, Marisol; Flores-Alamo, Marcos; Manzanera-Estrada, Mayra; Ortiz-Frade, Luis; Galindo-Murillo, Rodrigo; Ruiz-Azuara, Lena; Meléndrez-Luevano, Ruth Ma; Cabrera-Vivas, Blanca M

2015-05-29

Four new hydrazones were synthesized by the condensation of the selected hydrazine and the appropriate nitrobenzaldehyde. A complete characterization was done employing 1H- and 13C-NMR, electrochemical techniques and theoretical studies. After the characterization and electrochemical analysis of each compound, amoebicidal activity was tested in vitro against the HM1:IMSS strain of Entamoeba histolytica. The results showed the influence of the nitrobenzene group and the hydrazone linkage on the amoebicidal activity. meta-Nitro substituted compound 2 presents a promising amoebicidal activity with an IC50 = 0.84 μM, which represents a 7-fold increase in cell growth inhibition potency with respect to metronidazole (IC50 = 6.3 μM). Compounds 1, 3, and 4 show decreased amoebicidal activity, with IC50 values of 7, 75 and 23 µM, respectively, as a function of the nitro group position on the aromatic ring. The observed differences in the biological activity could be explained not only by the redox potential of the molecules, but also by their capacity to participate in the formation of intra- and intermolecular hydrogen bonds. Redox potentials as well as the amoebicidal activity can be described with parameters obtained from the DFT analysis.

Laser active thermography for non-destructive testing

NASA Astrophysics Data System (ADS)

Semerok, A.; Grisolia, C.; Fomichev, S. V.; Thro, P.-Y.

2013-11-01

Thermography methods have found their applications in different fields of human activity. The non-destructive feature of these methods along with the additional advantage by automated remote control and tests of nuclear installations without personnel attendance in the contaminated zone are of particular interest. Laser active pyrometry and laser lock-in thermography for in situ non-destructive characterization of micrometric layers on graphite substrates from European tokamaks were under extensive experimental and theoretical studies in CEA (France). The studies were aimed to obtain layer characterization with cross-checking the layer thermal contact coefficients determined by active laser pyrometry and lock-in thermography. The experimental installation comprised a Nd-YAG pulsed repetition rate laser (1 Hz - 10 kHz repetition rate frequency, homogeneous spot) and a home-made pyrometer system based on two pyrometers for the temperature measurements in 500 - 2600 K range. For both methods, the layer characterization was provided by the best fit of the experimental results and simulations. The layer thermal contact coefficients determined by both methods were quite comparable. Though there was no gain in the measurements accuracy, lock-in measurements have proved their advantage as being much more rapid. The obtained experimental and theoretical results are presented. Some practical applications and possible improvements of the methods are discussed.

HIFU Transducer Characterization Using a Robust Needle Hydrophone

NASA Astrophysics Data System (ADS)

Howard, Samuel M.; Zanelli, Claudio I.

2007-05-01

A robust needle hydrophone has been developed for HIFU transducer characterization and reported on earlier. After a brief review of the hydrophone design and performance, we demonstrate its use to characterize a 1.5 MHz, 10 cm diameter, F-number 1.5 spherically focused source driven to exceed an intensity of 1400 W/cm2at its focus. Quantitative characterization of this source at high powers is assisted by deconvolving the hydrophone's calibrated frequency response in order to accurately reflect the contribution of harmonics generated by nonlinear propagation in the water testing environment. Results are compared to measurements with a membrane hydrophone at 0.3% duty cycle and to theoretical calculations, using measurements of the field at the source's radiating surface as input to a numerical solution of the KZK equation.

Towards a truer multicultural science education: how whiteness impacts science education

NASA Astrophysics Data System (ADS)

Le, Paul T.; Matias, Cheryl E.

2018-03-01

The hope for multicultural, culturally competent, and diverse perspectives in science education falls short if theoretical considerations of whiteness are not entertained. Since whiteness is characterized as a hegemonic racial dominance that has become so natural it is almost invisible, this paper identifies how whiteness operates in science education such that it falls short of its goal for cultural diversity. Because literature in science education has yet to fully entertain whiteness ideology, this paper offers one of the first theoretical postulations. Drawing from the fields of education, legal studies, and sociology, this paper employs critical whiteness studies as both a theoretical lens and an analytic tool to re-interpret how whiteness might impact science education. Doing so allows the field to reconsider benign, routine, or normative practices and protocol that may influence how future scientists of Color experience the field. In sum, we seek to have the field consider the theoretical frames of whiteness and how it might influence how we engage in science education such that our hope for diversity never fully materializes.

Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory.

PubMed

Inkaya, Ersin; Dinçer, Muharrem; Sahan, Emine; Yıldırım, Ismail

2013-10-01

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, (1)H NMR, (13)C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z=2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values. Copyright © 2013 Elsevier B.V. All rights reserved.

Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory

NASA Astrophysics Data System (ADS)

İnkaya, Ersin; Dinçer, Muharrem; Şahan, Emine; Yıldırım, İsmail

2013-10-01

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, 1H NMR, 13C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values.

Au36(SePh)24 nanomolecules: synthesis, optical spectroscopy and theoretical analysis.

PubMed

Rambukwella, Milan; Chang, Le; Ravishanker, Anish; Fortunelli, Alessandro; Stener, Mauro; Dass, Amala

2018-05-16

Here, we report the synthesis of selenophenol (HSePh) protected Au36(SePh)24 nanomolecules via a ligand-exchange reaction of 4-tert-butylbenzenethiol (HSPh-tBu) protected Au36(SPh-tBu)24 with selenophenol, and its spectroscopic and theoretical analysis. Matrix assisted laser desorption ionization (MALDI) mass spectrometry, electrospray ionization (ESI) mass spectrometry and optical characterization confirm that the composition of the as synthesized product is predominantly Au36(SePh)24 nanomolecules. Size exclusion chromatography (SEC) was employed to isolate the Au36(SePh)24 and temperature dependent optical absorption studies and theoretical analysis were performed. Theoretically, an Independent Component Maps of Oscillator Strength (ICM-OS) analysis of simulated spectra shows that the enhancement in absorption intensity in Au36(SePh)24 with respect to Au36(SPh)24 can be ascribed to the absence of interference and/or increased long-range coupling between interband metal core and ligand excitations. This work demonstrates and helps to understand the effect of Au-Se bridging on the properties of gold nanomolecules.

Overproduction, purification and characterization of human interferon alpha2a-human serum albumin fusion protein produced in methilotropic yeast Pichia pastoris

NASA Astrophysics Data System (ADS)

Ningrum, R. A.; Santoso, A.; Herawati, N.

2017-05-01

Human interferon alpha2a (hIFNα2a) is a therapeutic protein that used in cancer and hepatitis B/C therapy. The main problem of using hIFNα-2a is its short elimination half life due to its low molecular weight. Development of higher molecular weight protein by albumin fusion technology is a rational strategy to solve the problem. In our previous research we constructed an open reading frame (ORF) encoding hIFNα2a-human serum albumin (HSA) fusion protein that expressed in Pichia pastoris (P. pastoris) protease deficient strain SMD1168. This research was performed to overproduce, purify and characterize the fusion protein. To overproduce the protein, cultivation was performed in buffered complex medium containing glyserol (BMGY) for 24 h and protein overproduction was applied in buffered complex medium containing methanol (BMMY) for 48 hours at 30°C. The fusion protein was purified by blue sepharose affinity chromatography. Molecular weight characterization by SDS PAGE corresponds with its theoretical size, 85 kDa. Western blot analysis demonstrated that the fusion protein was recognized by anti hIFNα2 and anti HSA monoclonal antibody as well. Amino acid sequence of the fusion protein was determined by LC MS/MS2 mass spectrometry with trypsin as proteolitic enzyme. There were three fragments that identified as hIFNα2a and seven fragments that identified as HSA. Total identified amino acids were 150 residues with 20% coverage from total residues. To conclude, hIFNα2a-HSA fusion protein was overproduced, purified and characterized. Characterization based on molecular weight, antibody recognition and amino acid sequence confirmed that the fusion protein has correct identity as theoretically thought.

STS-107 Debris Characterization Using Re-entry Imaging

NASA Technical Reports Server (NTRS)

Raiche, George A.

2009-01-01

Analysis of amateur video of the early reentry phases of the Columbia accident is discussed. With poor video quality and little theoretical guidance, the analysis team estimated mass and acceleration ranges for the debris shedding events observed in the video. Camera calibration and optical performance issues are also described.

Practice and Reflection on Interactive Three-Dimensional Teaching System in Agricultural and Forestry Colleges

ERIC Educational Resources Information Center

Lei, Zhimin

2013-01-01

Ever since the new curriculum was implemented, Sichuan Agricultural University that is characterized by agricultural science has conducted ideological and political teaching reform, explored a basic route to integrate scientific outlook on development into theoretical teaching and initially formed a human-oriented interactive three-dimensional…

The Court in the Homeric Epos

ERIC Educational Resources Information Center

Loginov, Alexandr

2016-01-01

The research investigates the court system in Homeric Greece. This period was characterized by a declining culture and scarce works that described those times. Hence, the court procedures of those times remains understudied; therefore, the purpose of this research is to reconstruct theoretically the court procedure in Homeric Greece. Homer's and…

Communicative Competence in American Trial Courtrooms.

ERIC Educational Resources Information Center

Johnson, Bruce C.

Gumperz and Hymes have stated the theoretical goal of one type of sociolinguistic investigation as the characterization of communicative competence, "what a speaker needs to know to communicate effectively in culturally significant settings." This knowledge is seen as describable by a set of rules constraining verbal behavior in reference to…

The Neurobiology of Autism: Theoretical Applications

ERIC Educational Resources Information Center

Schroeder, Jessica H.; Desrocher, Mary; Bebko, James M.; Cappadocia, M. Catherine

2010-01-01

Autism spectrum disorders (ASD) are complex neurological disorders characterized by heterogeneity in skills and impairments. A variety of models have been developed to describe the disorders and a wide range of brain processes have been implicated. This review attempts to integrate some of the consistent neurological findings in the research with…

Electronic structure investigation of neutral titanium oxide molecules TixOy

NASA Astrophysics Data System (ADS)

Jeong, K. S.; Chang, Ch; Sedlmayr, E.; Sülzle, D.

2000-09-01

Electronic and structural properties of energetically low-lying isomers of isolated TixOy (x = 1-6, y = 1-12) molecular systems have been investigated by density functional theoretical methods. A variety of stationary points are thoroughly characterized. We report total cluster energies, equilibrium geometries and harmonic vibrational wavenumbers.

Toward a Theory of Reading Black Feminists' Writings.

ERIC Educational Resources Information Center

Bristow, M. B. Smith

Black feminist novelists continue to take issue with males who try to theorize about their artistic creations. Male attitudes toward black women's novels have been characterized as either apathetic, chauvinistic, or paternalistic. Black feminist writers should heed the call for collective racial progress and collective theoretical progress. The…

Comments Regarding the Binary Power Law for Heterogeneity of Disease Incidence

USDA-ARS?s Scientific Manuscript database

The binary power law (BPL) has been successfully used to characterize heterogeneity (over dispersion or small-scale aggregation) of disease incidence for many plant pathosystems. With the BPL, the log of the observed variance is a linear function of the log of the theoretical variance for a binomial...

Social Pedagogy in Modern Times

ERIC Educational Resources Information Center

Rosendal Jensen, Niels

2013-01-01

The article identifies several key concepts used to describe and categorize social pedagogy. The first section of the paper establishes a framework for considering the diversity that characterizes the field, including reflection on social pedagogy's theoretical, political and social dimensions. This is followed by a discussion based on a…

Noncardiac Chest Pain in Children and Adolescents: A Biopsychosocial Conceptualization

ERIC Educational Resources Information Center

McDonnell, Cassandra J.; White, Kamila S.; Grady, R. Mark

2012-01-01

Pediatric NCCP may be characterized by recurrent pain accompanied by emotional distress and functional impairment. This paper reviews and critiques literature on pediatric noncardiac chest pain (NCCP) and introduces a theoretical conceptualization to guide future study of NCCP in children and adolescents. A developmentally informed biopsychosocial…

Asymmetrical Role-Taking: Comparing Battered and Non-battered Women.

ERIC Educational Resources Information Center

Forte, James A.; And Others

1996-01-01

Tests Frank's model of oppressive situations and asymmetric role-taking in a survey of 66 battered women and 80 nonbattered women. Battered women's social situations were characterized by powerlessness, social isolation, and economic dependency. Develops the value of this theoretical approach with its emphasis on enhancing women's power base and…

Re-Conceptualizing Teachers' Narrative Inquiry as Professional Development

ERIC Educational Resources Information Center

Golombek, Paula R.; Johnson, Karen E.

2017-01-01

We offer a more nuanced characterization of teachers' narrative inquiry as professional development (Johnson & Golombek, 2002) by grounding our definition of and empirical research on teachers' narrative inquiry from a Vygotskian sociocultural theoretical perspective. Our goal is to reaffirm our belief in the educational value of teachers'…

Educating for Peace? Citizenship Education in Quebec and Northern Ireland

ERIC Educational Resources Information Center

Niens, Ulrike; Chastenay, Marie-Helene

2008-01-01

This article explores the theoretical underpinnings of citizenship education as well as issues relating to educational practice to identify and discuss challenges that divided societies, which are characterized by conflicting national or cultural identities, may face in the development and implementation of such programs. Formal education…

Psychosocial Functioning in the Context of Diagnosis: Assessment and Theoretical Issues

ERIC Educational Resources Information Center

Ro, Eunyoe; Clark, Lee Anna

2009-01-01

Psychosocial functioning is an important focus of attention in the revision of the "Diagnostic and Statistical Manual of Mental Disorders". Researchers and clinicians are converging upon the opinion that psychometrically strong, comprehensive assessment of individuals' functioning is needed to characterize disorder fully. Also shared is the…

A Sequential Sextet (Portraits of Faith Stages in One Family).

ERIC Educational Resources Information Center

Gross, Francis L., Jr.

1981-01-01

Discusses faith in the context of Catholic education as a way of knowing. Describes James Fowler's developmental theories showing the presence of a sequence in the way individuals experience intellectual growth. Presents six short theoretical characterizations showing a family in six stages of faith development. (DMM)

Extended physics as a theoretical framework for systems biology?

PubMed

Miquel, Paul-Antoine

2011-08-01

In this essay we examine whether a theoretical and conceptual framework for systems biology could be built from the Bailly and Longo (2008, 2009) proposal. These authors aim to understand life as a coherent critical structure, and propose to develop an extended physical approach of evolution, as a diffusion of biomass in a space of complexity. Their attempt leads to a simple mathematical reconstruction of Gould's assumption (1989) concerning the bacterial world as a "left wall of least complexity" that we will examine. Extended physical systems are characterized by their constructive properties. Time is acting and new properties emerge by their history that can open the list of their initial properties. This conceptual and theoretical framework is nothing more than a philosophical assumption, but as such it provides a new and exciting approach concerning the evolution of life, and the transition between physics and biology. Copyright © 2011 Elsevier Ltd. All rights reserved.

Synthesis and spectroscopical study of rhodanine derivative using DFT approaches

NASA Astrophysics Data System (ADS)

Anbarasan, R.; Dhandapani, A.; Manivarman, S.; Subashchandrabose, S.; Saleem, H.

2015-07-01

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of (E)-5-benzylidene-2-thioxothiazolidine-4-one (E5BTTO) have been investigated experimentally and theoretically based on Density Functional Theory (DFT) approach. The FT-Raman and FT-IR spectra of E5BTTO were recorded in solid phase. Theoretical calculations were performed at the DFT level using the Gaussian 03 program. The experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumber by their Total Energy Distribution (TED). The results of the calculation were applied to simulate infrared and raman spectra of the title compound which showed good agreement with the observed spectra. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. Stability arising from hyperconjugative interactions leading to its NLO activity and charge delocalization were analyzed using Natural Bond Orbital (NBO) analysis.

A novel coumarin-pyrazole-triazine based fluorescence chemosensor for fluoride detection via deprotonation process: Experimental and theoretical studies

NASA Astrophysics Data System (ADS)

Yalçın, Ergin; Alkış, Meltem; Seferoğlu, Nurgül; Seferoğlu, Zeynel

2018-03-01

A novel fluorescence coumarin-pyrazole-triazine based chemosensor (CPT) bearing 5-hydroxypyrazole as a receptoric part was synthesized and characterized by using IR, 1H/13C NMR and HRMS for the purpose of recognition of anions in DMSO. The most stable tautomeric form of CPT was determined by experimental techniques and theoretical calculations. The selectivity and sensitivity of CPT towards anions (CN-, F-, Cl-, Br-, I-, AcO-, HSO4-, H2PO4- and ClO4-) were determined using spectrophotometric and 1H NMR titration techniques as the experimental approach, and the results were explained by employing theoretical calculations. It was found to be suitable for the selective detection of F- in the presence of CN- and AcO- as competing anions. In addition, CPT exhibits significant "light-up" effect after interaction with TFA in CH2Cl2.

Chimera and phase-cluster states in populations of coupled chemical oscillators

NASA Astrophysics Data System (ADS)

Tinsley, Mark R.; Nkomo, Simbarashe; Showalter, Kenneth

2012-09-01

Populations of coupled oscillators may exhibit two coexisting subpopulations, one with synchronized oscillations and the other with unsynchronized oscillations, even though all of the oscillators are coupled to each other in an equivalent manner. This phenomenon, discovered about ten years ago in theoretical studies, was then further characterized and named the chimera state after the Greek mythological creature made up of different animals. The highly counterintuitive coexistence of coherent and incoherent oscillations in populations of identical oscillators, each with an equivalent coupling structure, inspired great interest and a flurry of theoretical activity. Here we report on experimental studies of chimera states and their relation to other synchronization states in populations of coupled chemical oscillators. Our experiments with coupled Belousov-Zhabotinsky oscillators and corresponding simulations reveal chimera behaviour that differs significantly from the behaviour found in theoretical studies of phase-oscillator models.

Enhanced thermoelectric performance of graphene nanoribbon-based devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hossain, Md Sharafat, E-mail: hossain@student.unimelb.edu.au; Huynh, Duc Hau; Nguyen, Phuong Duc

There have been numerous theoretical studies on exciting thermoelectric properties of graphene nano-ribbons (GNRs); however, most of these studies are mainly based on simulations. In this work, we measure and characterize the thermoelectric properties of GNRs and compare the results with theoretical predictions. Our experimental results verify that nano-structuring and patterning graphene into nano-ribbons significantly enhance its thermoelectric power, confirming previous predictions. Although patterning results in lower conductance (G), the overall power factor (S{sup 2}G) increases for nanoribbons. We demonstrate that edge roughness plays an important role in achieving such an enhanced performance and support it through first principles simulations.more » We show that uncontrolled edge roughness, which is considered detrimental in GNR-based electronic devices, leads to enhanced thermoelectric performance of GNR-based thermoelectric devices. The result validates previously reported theoretical studies of GNRs and demonstrates the potential of GNRs for the realization of highly efficient thermoelectric devices.« less

Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations

NASA Astrophysics Data System (ADS)

Sievänen, Elina; Toušek, Jaromír; Lunerová, Kamila; Marek, Jaromír; Jankovská, Dagmar; Dvorská, Margita; Marek, Radek

2010-08-01

In this article we present a detailed structural investigation for five homoisoflavonoids, molecules important from the pharmacological point of view. For studying the electron distribution as well as its influence on the physicochemical properties, NMR spectroscopy, X-ray diffraction, and theoretical calculations have been used. Nuclear magnetic shieldings obtained by using DFT calculations for optimized molecular geometries are correlated with the experimentally determined chemical shifts. The theoretical data are well in agreement with the experimental values. The single crystal X-ray structures of homoisoflavonoid derivatives 1, 3, and 4 have been solved. The molecular geometries and crystal packing determined by X-ray diffraction are used for characterizing the intermolecular interactions. Electron distribution is crucial for the stability of radicals and hence the antioxidant efficiency of flavonoid structures. The hydrogen bonding governs the formation of complexes of homoisoflavonoids with biological targets.

Perspective: Structural fluctuation of protein and Anfinsen's thermodynamic hypothesis

NASA Astrophysics Data System (ADS)

Hirata, Fumio; Sugita, Masatake; Yoshida, Masasuke; Akasaka, Kazuyuki

2018-01-01

The thermodynamics hypothesis, casually referred to as "Anfinsen's dogma," is described theoretically in terms of a concept of the structural fluctuation of protein or the first moment (average structure) and the second moment (variance and covariance) of the structural distribution. The new theoretical concept views the unfolding and refolding processes of protein as a shift of the structural distribution induced by a thermodynamic perturbation, with the variance-covariance matrix varying. Based on the theoretical concept, a method to characterize the mechanism of folding (or unfolding) is proposed. The transition state, if any, between two stable states is interpreted as a gap in the distribution, which is created due to an extensive reorganization of hydrogen bonds among back-bone atoms of protein and with water molecules in the course of conformational change. Further perspective to applying the theory to the computer-aided drug design, and to the material science, is briefly discussed.

Evaluation of the flexibility of protective gloves.

PubMed

Harrabi, Lotfi; Dolez, Patricia I; Vu-Khanh, Toan; Lara, Jaime

2008-01-01

Two mechanical methods have been developed for the characterization of the flexibility of protective gloves, a key factor affecting their degree of usefulness for workers. The principle of the first method is similar to the ASTM D 4032 standard relative to fabric stiffness and simulates the deformations encountered by gloves that are not tight fitted to the hand. The second method characterizes the flexibility of gloves that are worn tight fitted. Its validity was theoretically verified for elastomer materials. Both methods should prove themselves as valuable tools for protective glove manufacturers, allowing for the characterization of their existing products in terms of flexibility and the development of new ones better fitting workers' needs.

"Group IV Nanomembranes, Nanoribbons, and Quantum Dots: Processing, Characterization, and Novel Devices"

DOE Office of Scientific and Technical Information (OSTI.GOV)

liu, feng

This theoretical project has been carried out in close interaction with the experimental project at UW-Madison under the same title led by PI Max Lagally and co-PI Mark Eriksson. Extensive computational studies have been performed to address a broad range of topics from atomic structure, stability, mechanical property, to electronic structure, optoelectronic and transport properties of various nanoarchitectures in the context of Si and other solid nanomembranes. These have been done by using combinations of different theoretical and computational approaches, ranging from first-principles calculations and molecular dynamics (MD) simulations to finite-element (FE) analyses and continuum modeling.

Characterization of local atomic structure in Co/Zn based ZIFs by XAFS

NASA Astrophysics Data System (ADS)

Podkovyrina, Yulia; Butova, Vera; Bulanova, Elena; Budnyk, Andriy; Kremennaya, Maria; Soldatov, Alexander; Lamberti, Carlo

2018-03-01

The local atomic structure in bimetallic Co/Zn zeolitic imidazolate frameworks (ZIFs) was studied using X-ray Absorption Fine Structure (XAFS) spectroscopy and theoretical calculations. The experimental Co K-edge and Zn K-edge XANES (X-ray Absorption Near Edge Structure) spectra of Zn1-xCoxC8H10N4 samples (x = 0.05, 0.25, 0.75) synthesized by microwave synthesis were compared with the data for the ZIF-67 (x=1) and ZIF-8 (x=0). Theoretical XANES spectra for the bimetallic ZIFs were calculated. It was shown that in bimetallic ZIFs the Co and Zn atoms have the similar local environment.

Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives

NASA Astrophysics Data System (ADS)

Cerón-Carrasco, José P.; Roy, Hélène M.; Cerezo, Javier; Jacquemin, Denis; Laurent, Adèle D.

2014-04-01

The prediction of antioxidant properties is not straightforward due to the complexity of the in vivo systems. Here, we use theoretical descriptors, including the potential of ionization, the electrodonating power and the spin density distribution, to characterize the antioxidant capacity of edaravone (EDV) derivatives. Our computations reveal the relationship between these parameters and their potential bioactivity as free radical scavengers. We conclude that more efficient antioxidants could be synthesized by tuning the R1 and R2 positions of the EDV structure, rather than modifying the R3 group. Such modifications might improve the antioxidant activity in neutral and deprotonated forms.

Group theoretical derivation of the minimal coupling principle

NASA Astrophysics Data System (ADS)

Nisticò, Giuseppe

2017-04-01

The group theoretical methods worked out by Bargmann, Mackey and Wigner, which deductively establish the Quantum Theory of a free particle for which Galileian transformations form a symmetry group, are extended to the case of an interacting particle. In doing so, the obstacles caused by loss of symmetry are overcome. In this approach, specific forms of the wave equation of an interacting particle, including the equation derived from the minimal coupling principle, are implied by particular first-order invariance properties that characterize the interaction with respect to specific subgroups of Galileian transformations; moreover, the possibility of yet unknown forms of the wave equation is left open.

Ciliary locomotion in presence of boundaries

NASA Astrophysics Data System (ADS)

Jana, Saikat; Um, Soong Ho; Jung, Sunghwan

2010-11-01

Micro-organisms in nature navigate through a variety of fluidic geometries and chemical conditions. We investigate the effect of confined spaces in nature by introducing Paramecium Multimicronucleatum in two different configurations: a capillary tube & a wavy PDMS channel. Paramecium swims by creating the metachronal waves due to ciliary beating. The influence of the walls on Paramecia is characterized by measuring the velocity and observing the ciliary beating pattern. Theoretically, we also model the system by solving the stream-function with a pressure gradient. The theoretical and experimental observations are compared and conclusions are drawn about the change in the swimming characteristics as compared to free swimming without the boundaries.

Nuclear tetrahedral symmetry: possibly present throughout the periodic table.

PubMed

Dudek, J; Goźdź, A; Schunck, N; Miśkiewicz, M

2002-06-24

More than half a century after the fundamental, spherical shell structure in nuclei had been established, theoretical predictions indicated that the shell gaps comparable or even stronger than those at spherical shapes may exist. Group-theoretical analysis supported by realistic mean-field calculations indicate that the corresponding nuclei are characterized by the TD(d) ("double-tetrahedral") symmetry group. Strong shell-gap structure is enhanced by the existence of the four-dimensional irreducible representations of TD(d); it can be seen as a geometrical effect that does not depend on a particular realization of the mean field. Possibilities of discovering the TD(d) symmetry in experiment are discussed.

Losses in radial inflow turbines

NASA Technical Reports Server (NTRS)

Khalil, I. M.; Tabakoff, W.; Hamed, A.

1976-01-01

A study was conducted to determine experimentally and theoretically the losses in radial inflow turbine nozzles. Extensive experimental data was obtained to investigate the flow behavior in a full-scale radial turbine stator annulus. A theoretical model to predict the losses in both the vaned and vaneless regions of the nozzle was developed. In this analysis, the interaction effects between the stator and the rotor are not considered. It was found that the losses incurred due to the end wall boundary layers can be significant, especially if they are characterized by a strong crossflow. The losses estimated using the analytical study are compared with the experimentally determined values.

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mannix, A. J.; Zhou, X. -F.; Kiraly, B.

At the atomic-cluster scale, pure boron is markedly similar to carbon, forming simple planar molecules and cage-like fullerenes. Theoretical studies predict that two-dimensional (2D) boron sheets will adopt an atomic configuration similar to that of boron atomic clusters. We synthesized atomically thin, crystalline 2D boron sheets (i.e., borophene) on silver surfaces under ultrahigh-vacuum conditions. Atomic-scale characterization, supported by theoretical calculations, revealed structures reminiscent of fused boron clusters with multiple scales of anisotropic, out-of-plane buckling. Unlike bulk boron allotropes, borophene shows metallic characteristics that are consistent with predictions of a highly anisotropic, 2D metal.

Discrete Breathers in One-Dimensional Diatomic Granular Crystals

NASA Astrophysics Data System (ADS)

Boechler, N.; Theocharis, G.; Job, S.; Kevrekidis, P. G.; Porter, Mason A.; Daraio, C.

2010-06-01

We report the experimental observation of modulational instability and discrete breathers in a one-dimensional diatomic granular crystal composed of compressed elastic beads that interact via Hertzian contact. We first characterize their effective linear spectrum both theoretically and experimentally. We then illustrate theoretically and numerically the modulational instability of the lower edge of the optical band. This leads to the dynamical formation of long-lived breather structures, whose families of solutions we compute throughout the linear spectral gap. Finally, we experimentally observe the manifestation of the modulational instability and the resulting generation of localized breathing modes with quantitative characteristics that agree with our numerical results.

Theoretical study of the XP3 (X = Al, B, Ga) clusters

NASA Astrophysics Data System (ADS)

Ueno, Leonardo T.; Lopes, Cinara; Malaspina, Thaciana; Roberto-Neto, Orlando; Canuto, Sylvio; Machado, Francisco B. C.

2012-05-01

The lowest singlet and triplet states of AlP3, GaP3 and BP3 molecules with Cs, C2v and C3v symmetries were characterized using the B3LYP functional and the aug-cc-pVTZ and aug-cc-pVQZ correlated consistent basis sets. Geometrical parameters and vibrational frequencies were calculated and compared to existent experimental and theoretical data. Relative energies were obtained with single point CCSD(T) calculations using the aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z basis sets, and then extrapolating to the complete basis set (CBS) limit.

Response to Comment on "Synthesis and characterization of the pentazolate anion cyclo-N5- in (N5)6(H3O)3(NH4)4Cl".

PubMed

Jiang, Chao; Zhang, Lei; Sun, Chengguo; Zhang, Chong; Yang, Chen; Chen, Jun; Hu, Bingcheng

2018-03-16

Huang and Xu argue that the cyclo -N 5 - ion in (N 5 ) 6 (H 3 O) 3 (NH 4 ) 4 Cl we described in our report is theoretically unfavorable and is instead protonated. Their conclusion is invalid, as they use an improper method to assess the proton transfer in a solid crystal structure. We present an in-depth experimental and theoretical analysis of (N 5 ) 6 (H 3 O) 3 (NH 4 ) 4 Cl that supports the results in the original paper. Copyright © 2018, American Association for the Advancement of Science.

Analysis and characterizations of planar transmission structures and components for superconducting and monolithic integrated circuits

NASA Technical Reports Server (NTRS)

Itoh, Tatsuo

1991-01-01

The analysis and modeling of superconducting planar transmission lines were performed. Theoretically, the highest possible Q values of superconducting microstrip line was calculated and, as a result, it provided the Q value that the experiment can aim for. As an effort to search for a proper superconducting transmission line structure, the superconducting microstrip line and coplanar waveguide were compared in terms of loss characteristics and their design aspects. Also, the research was expanded to a superconducting coplanar waveguide family in the microwave packaging environment. Theoretically, it was pointed out that the substrate loss is critical in the superconducting transmission line structures.

Study of inelastic e-Cd and e-Zn collisions

NASA Astrophysics Data System (ADS)

Piwinski, Mariusz; Klosowski, Lukasz; Dziczek, Darek; Chwirot, Stanislaw

2016-09-01

Electron-photon coincidence experiments are well known for providing more detailed information about electron-atom collision than any other technique. The Electron Impact Coherence Parameters (EICP) values obtained in such studies deliver the most complete characterization of the inelastic collision and allow for a verification of proposed theoretical models. We present the results of Stokes and EICP parameters characterising electronic excitation of the lowest singlet P-state of cadmium and zinc atoms for various collision energies. The experiments were performed using electron-photon coincidence technique in the coherence analysis version. The obtained data are presented and compared with existing CCC and RDWA theoretical predictions.

Characterization of the nanoDot OSLD dosimeter in CT

PubMed Central

Scarboro, Sarah B.; Cody, Dianna; Alvarez, Paola; Followill, David; Court, Laurence; Stingo, Francesco C.; Zhang, Di; Kry, Stephen F.

2015-01-01

Purpose: The extensive use of computed tomography (CT) in diagnostic procedures is accompanied by a growing need for more accurate and patient-specific dosimetry techniques. Optically stimulated luminescent dosimeters (OSLDs) offer a potential solution for patient-specific CT point-based surface dosimetry by measuring air kerma. The purpose of this work was to characterize the OSLD nanoDot for CT dosimetry, quantifying necessary correction factors, and evaluating the uncertainty of these factors. Methods: A characterization of the Landauer OSL nanoDot (Landauer, Inc., Greenwood, IL) was conducted using both measurements and theoretical approaches in a CT environment. The effects of signal depletion, signal fading, dose linearity, and angular dependence were characterized through direct measurement for CT energies (80–140 kV) and delivered doses ranging from ∼5 to >1000 mGy. Energy dependence as a function of scan parameters was evaluated using two independent approaches: direct measurement and a theoretical approach based on Burlin cavity theory and Monte Carlo simulated spectra. This beam-quality dependence was evaluated for a range of CT scanning parameters. Results: Correction factors for the dosimeter response in terms of signal fading, dose linearity, and angular dependence were found to be small for most measurement conditions (<3%). The relative uncertainty was determined for each factor and reported at the two-sigma level. Differences in irradiation geometry (rotational versus static) resulted in a difference in dosimeter signal of 3% on average. Beam quality varied with scan parameters and necessitated the largest correction factor, ranging from 0.80 to 1.15 relative to a calibration performed in air using a 120 kV beam. Good agreement was found between the theoretical and measurement approaches. Conclusions: Correction factors for the measurement of air kerma were generally small for CT dosimetry, although angular effects, and particularly effects due to changes in beam quality, could be more substantial. In particular, it would likely be necessary to account for variations in CT scan parameters and measurement location when performing CT dosimetry using OSLD. PMID:25832070

Characterization of the nanoDot OSLD dosimeter in CT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scarboro, Sarah B.; Graduate School of Biomedical Sciences, The University of Texas Health Science Center Houston, Houston, Texas 77030; The Methodist Hospital, Houston, Texas 77030

Purpose: The extensive use of computed tomography (CT) in diagnostic procedures is accompanied by a growing need for more accurate and patient-specific dosimetry techniques. Optically stimulated luminescent dosimeters (OSLDs) offer a potential solution for patient-specific CT point-based surface dosimetry by measuring air kerma. The purpose of this work was to characterize the OSLD nanoDot for CT dosimetry, quantifying necessary correction factors, and evaluating the uncertainty of these factors. Methods: A characterization of the Landauer OSL nanoDot (Landauer, Inc., Greenwood, IL) was conducted using both measurements and theoretical approaches in a CT environment. The effects of signal depletion, signal fading, dosemore » linearity, and angular dependence were characterized through direct measurement for CT energies (80–140 kV) and delivered doses ranging from ∼5 to >1000 mGy. Energy dependence as a function of scan parameters was evaluated using two independent approaches: direct measurement and a theoretical approach based on Burlin cavity theory and Monte Carlo simulated spectra. This beam-quality dependence was evaluated for a range of CT scanning parameters. Results: Correction factors for the dosimeter response in terms of signal fading, dose linearity, and angular dependence were found to be small for most measurement conditions (<3%). The relative uncertainty was determined for each factor and reported at the two-sigma level. Differences in irradiation geometry (rotational versus static) resulted in a difference in dosimeter signal of 3% on average. Beam quality varied with scan parameters and necessitated the largest correction factor, ranging from 0.80 to 1.15 relative to a calibration performed in air using a 120 kV beam. Good agreement was found between the theoretical and measurement approaches. Conclusions: Correction factors for the measurement of air kerma were generally small for CT dosimetry, although angular effects, and particularly effects due to changes in beam quality, could be more substantial. In particular, it would likely be necessary to account for variations in CT scan parameters and measurement location when performing CT dosimetry using OSLD.« less

Two-phase flow characterization based on advanced instrumentation, neural networks, and mathematical modeling

NASA Astrophysics Data System (ADS)

Mi, Ye

1998-12-01

The major objective of this thesis is focused on theoretical and experimental investigations of identifying and characterizing vertical and horizontal flow regimes in two-phase flows. A methodology of flow regime identification with impedance-based neural network systems and a comprehensive model of vertical slug flow have been developed. Vertical slug flow has been extensively investigated and characterized with geometric, kinematic and hydrodynamic parameters. A multi-sensor impedance void-meter and a multi-sensor magnetic flowmeter were developed. The impedance void-meter was cross-calibrated with other reliable techniques for void fraction measurements. The performance of the impedance void-meter to measure the void propagation velocity was evaluated by the drift flux model. It was proved that the magnetic flowmeter was applicable to vertical slug flow measurements. Separable signals from these instruments allow us to unearth most characteristics of vertical slug flow. A methodology of vertical flow regime identification was developed. Supervised neural network and self-organizing neural network systems were employed. First, they were trained with results from an idealized simulation of impedance in a two-phase mixture. The simulation was mainly based on Mishima and Ishii's flow regime map, the drift flux model, and the newly developed model of slug flow. Then, these trained systems were tested with impedance signals. The results showed that the neural network systems were appropriate classifiers of vertical flow regimes. The theoretical models and experimental databases used in the simulation were reliable. Furthermore, this approach was applied successfully to horizontal flow identification. A comprehensive model was developed to predict important characteristics of vertical slug flow. It was realized that the void fraction of the liquid slug is determined by the relative liquid motion between the Taylor bubble tail and the Taylor bubble wake. Relying on this understanding and experimental results, a special relationship was built for the void fraction of the liquid slug. The prediction of the void fraction of the liquid slug was considerably improved. Experimental characterization of vertical slug flows was performed extensively with the impedance void-meter and the magnetic flowmeter. The theoretical predictions were compared with the experimental results. The agreements between them are very satisfactory.

Highly Non-Linear Optical (NLO) organic crystals

NASA Technical Reports Server (NTRS)

Harris, J. Milton

1987-01-01

This research project involves the synthesis and characterization of organic materials having powerful nonlinear optical (NLO) properties and the growth of highly ordered crystals and monomolecular films of these materials. Research in four areas is discussed: theoretical design of new materials, characterization of NLO materials, synthesis of new materials and development of coupling procedures for forming layered films, and improvement of the techniques for vapor phase and solution phase growth of high quality organic crystals. Knowledge gained from these experiments will form the basis for experiments in the growth of these crystals.

Spectral characterization of Martian soil analogues

NASA Technical Reports Server (NTRS)

Agresti, David G.

1987-01-01

As previously reported, reflectance spectra of iron oxide precipitated as ultrafine particles, unlike ordinary fine grained hematite, have significant similarities to reflectance spectra from the bright regions of Mars. These particles were characterized according to composition, magnetic properties, and particle size distribution. Mossbauer, magnetic susceptibility, and optical data were obtained for samples with a range of concentrations of iron oxide in silica gel of varying pore diameters. To analyze the Mossbauer spectra, a versatile fitting program was enhanced to provide user friendly screen input and theoretical models appropriate for the superparamagnetic spectra obtained.

Electro-optic analyzer of angular momentum hyperentanglement

PubMed Central

Wu, Ziwen; Chen, Lixiang

2016-01-01

Characterizing a high-dimensional entanglement is fundamental in quantum information applications. Here, we propose a theoretical scheme to analyze and characterize the angular momentum hyperentanglement that two photons are entangled simultaneously in spin and orbital angular momentum. Based on the electro-optic sampling with a proposed hyper-entanglement analyzer and the simple matrix operation using Cramer rule, our simulations show that it is possible to retrieve effectively both the information about the degree of polarization entanglement and the spiral spectrum of high-dimensional orbital angular momentum entanglement. PMID:26911530

Chromatic diversity: a new approach for characterizing spatiotemporal coupling of ultrashort pulses.

PubMed

Bahk, Seung-Whan; Dorrer, Christophe; Bromage, Jake

2018-04-02

Two-dimensional chromatic aberrations are characterized by a single-shot scheme based on a simultaneous measurement of chromatically diversified focal spots. The chromatic diversity is introduced by a 2-D grating with holographic defocus terms. The chromatic aberrations in the beam are either subtracted or added by the additional known chromatic aberrations in the grating, depending on the diffraction order. By analyzing the asymmetry in the size of diffracted focal spots, input beam chromatic aberrations can be deduced. Theoretical discussions and experimental results are presented.

Positron annihilation lifetime characterization of oxygen ion irradiated rutile TiO2

NASA Astrophysics Data System (ADS)

Luitel, Homnath; Sarkar, A.; Chakrabarti, Mahuya; Chattopadhyay, S.; Asokan, K.; Sanyal, D.

2016-07-01

Ferromagnetic ordering at room temperature has been induced in rutile phase of TiO2 polycrystalline sample by O ion irradiation. 96 MeV O ion induced defects in rutile TiO2 sample has been characterized by positron annihilation spectroscopic techniques. Positron annihilation results indicate the formation of cation vacancy (VTi, Ti vacancy) in these irradiated TiO2 samples. Ab initio density functional theoretical calculations indicate that in TiO2 magnetic moment can be induced either by creating Ti or O vacancies.

Design and optical characterization of high-Q guided-resonance modes in the slot-graphite photonic crystal lattice.

PubMed

Martínez, Luis Javier; Huang, Ningfeng; Ma, Jing; Lin, Chenxi; Jaquay, Eric; Povinelli, Michelle L

2013-12-16

A new photonic crystal structure is generated by using a regular graphite lattice as the base and adding a slot in the center of each unit cell to enhance field confinement. The theoretical Q factor in an ideal structure is over 4 × 10(5). The structure was fabricated on a silicon-on-insulator wafer and optically characterized by transmission spectroscopy. The resonance wavelength and quality factor were measured as a function of slot height. The measured trends show good agreement with simulation.

Chromatic diversity: a new approach for characterizing spatiotemporal coupling of ultrashort pulses

DOE PAGES

Bahk, Seung-Whan; Dorrer, Christophe; Bromage, Jake

2018-01-01

Two-dimensional chromatic aberrations are characterized by a single-shot scheme based on a simultaneous measurement of chromatically diversified focal spots. The chromatic diversity is introduced by a 2-D grating with holographic defocus terms. The chromatic aberrations in the beam are either subtracted or added by the additional known chromatic aberrations in the grating, depending on the diffraction order. By analyzing the asymmetry in the size of diffracted focal spots, input beam chromatic aberrations can be deduced. Theoretical discussions and experimental results are also presented.

General Characterization Methods for Photoelectrochemical Cells for Solar Water Splitting.

PubMed

Shi, Xinjian; Cai, Lili; Ma, Ming; Zheng, Xiaolin; Park, Jong Hyeok

2015-10-12

Photoelectrochemical (PEC) water splitting is a very promising technology that converts water into clean hydrogen fuel and oxygen by using solar light. However, the characterization methods for PEC cells are diverse and a systematic introduction to characterization methods for PEC cells has rarely been attempted. Unlike most other review articles that focus mainly on the material used for the working electrodes of PEC cells, this review introduces general characterization methods for PEC cells, including their basic configurations and methods for characterizing their performance under various conditions, regardless of the materials used. Detailed experimental operation procedures with theoretical information are provided for each characterization method. The PEC research area is rapidly expanding and more researchers are beginning to devote themselves to related work. Therefore, the content of this Minireview can provide entry-level knowledge to beginners in the area of PEC, which might accelerate progress in this area. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Characterization technique for long optical fiber cavities based on beating spectrum of multi-longitudinal mode fiber laser and beating spectrum in the RF domain

NASA Astrophysics Data System (ADS)

Adib, George A.; Sabry, Yasser M.; Khalil, Diaa

2016-03-01

The characterization of long fiber cavities is essential for many systems to predict the system practical performance. The conventional techniques for optical cavity characterization are not suitable for long fiber cavities due to the cavities' small free spectral ranges and due to the length variations caused by the environmental effects. In this work, we present a novel technique to characterize long fiber cavities using multi-longitudinal mode fiber laser source and RF spectrum analyzer. The fiber laser source is formed in a ring configuration, where the fiber laser cavity length is chosen to be 15 km to ensure that the free spectral range is much smaller than the free spectral range of the characterized passive fiber cavities. The method has been applied experimentally to characterize ring cavities with lengths of 6.2 m and 2.4 km. The results are compared to theoretical predictions with very good agreement.

Antenna servo control system characterization: Rate loop analysis for 34-m antenna at DSS 15

NASA Technical Reports Server (NTRS)

Nickerson, J. A.; Cox, D. G.; Smith, H. K.; Engel, J. H.; Ahlstrom, H. G.

1986-01-01

The elevation and azimuth servo rate loops at the 34-m High Efficiency Deep Space Station 15 (DSS 15) are described. Time and frequency response performance criteria were measured. The results are compared to theoretically deduced performance criteria. Unexpected anomalies in the frequency response are observed and identified.

Governability Framework for the Evaluation and Implementation of Complex Public Health Functions

ERIC Educational Resources Information Center

Varghese, Joe; Kutty, V. Raman

2012-01-01

Background: The dominant theoretical basis of our public health practice originates from a positivist or reductionist paradigm. It fails to take into account the complexity emerging out of public health's multiple influences originating from biological and social worlds. A deeper understanding of the interaction of elements that characterize the…

Theoretical Modeling of Ultrashot Laser Pulse Interaction With Dielectric and Semiconductor Materials

DTIC Science & Technology

2010-05-24

of linearly polarized electromagnetic radiation re- sults in an anisotropic electronic transition rate characterized by field dependence via a Bessel...where Ω ( ~k, ~r ) is the renormalized Rabi frequency defined by: ~Ω ( ~k, ~r ) = µ ( ~k ) ~E (~r, t) + ∑ ~k′ p ( ~k′, ~r ) V s~k−~k′ . (12) The second

How Students' Everyday Situations Modify Classroom Mathematical Activity: The Case of Water Consumption

ERIC Educational Resources Information Center

Tomaz, Vanessa Sena; David, Maria Manuela

2015-01-01

Our aim is to discuss how school mathematical activity is modified when students' everyday situations are brought into the classroom. One illustrative sequence--7th grade classes solving problems that required proportional reasoning--is characterized as a system of interconnected activities within the theoretical perspective of activity theory. We…

The Brazilian Experience with Agroecological Extension: A Critical Analysis of Reform in a Pluralistic Extension System

ERIC Educational Resources Information Center

Diesel, Vivien; Miná Dias, Marcelo

2016-01-01

Purpose: To analyze the Brazilian experience in designing and implementing a recent extension policy reform based on agroecology, and reflect on its wider theoretical implications for extension reform literature. Design/methodology/approach: Using a critical public analysis we characterize the evolution of Brazilian federal extension policy…

Teaching Quality Management Model for the Training of Innovation Ability and the Multilevel Decomposition Indicators

ERIC Educational Resources Information Center

Lu, Xingjiang; Yao, Chen; Zheng, Jianmin

2013-01-01

This paper focuses on the training of undergraduate students' innovation ability. On top of the theoretical framework of the Quality Function Deployment (QFD), we propose a teaching quality management model. Based on this model, we establish a multilevel decomposition indicator system, which integrates innovation ability characterized by four…

Real-time spectral imaging in three spatial dimensions

NASA Astrophysics Data System (ADS)

Liu, Wenhai; Psaltis, Demetri; Barbastathis, George

2002-05-01

We report what is to our knowledge the first volume-holographic optical imaging instrument with the capability to return three-dimensional spatial as well as spectral information about semitranslucent microscopic objects in a single measurement. The four-dimensional volume-holographic microscope is characterized theoretically and experimentally by use of fluorescent microspheres as objects.

Characterizing Teacher Attention to Student Thinking: A Role for Epistemological Messages

ERIC Educational Resources Information Center

Russ, Rosemary S.

2018-01-01

Although research and policy suggest science and mathematics teachers should attend to their student's thinking during instruction, our field has inadequately defined what that means in relation to our ultimate goals for the practice. Here I present a theoretical argument that, in making their definitions, researchers should leverage the ways…

Students' Perceptions of a Project-Based Organic Chemistry Laboratory Environment: A Phenomenographic Approach

ERIC Educational Resources Information Center

Burrows, Nikita L.; Nowak, Montana K.; Mooring, Suazette R.

2017-01-01

Students can perceive the laboratory environment in a variety of ways that can affect what they take away from the laboratory course. This qualitative study characterizes undergraduate students' perspectives of a project-based Organic Chemistry laboratory using the theoretical framework of phenomenography. Eighteen participants were interviewed in…

The Pedagogic Signature of the Teaching Profession

ERIC Educational Resources Information Center

Kiel, Ewald; Lerche, Thomas; Kollmannsberger, Markus; Oubaid, Viktor; Weiss, Sabine

2016-01-01

Lee S. Shulman deplores that the field of education as a profession does not have a pedagogic signature, which he characterizes as a synthesis of cognitive, practical and moral apprenticeship. In this context, the following study has three goals: 1) In the first theoretical part, the basic problems of constructing a pedagogic signature are…

The Competitive Funding of University Research: The Case of Finnish Science Universities

ERIC Educational Resources Information Center

Tammi, Timo

2009-01-01

The present European higher education policy and research policy can be characterized as emphasizing external financing of universities, competition between and within universities, and the need for a more practical and economically profitable output from research and education. A theoretical framework of analysing the impacts of this new…

Solid State Division progress report for period ending March 31, 1992

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, P.H.; Hinton, L.W.

1992-09-01

During this period, the division conducted a broad, interdisciplinary materials research program with emphasis on theoretical solid state physics, superconductivity, neutron scattering, synthesis and characterization of materials, ion beam and laser processing, and the structure of solids and surfaces. The High Flux Isotope Reactor was returned to full operation.

Sobering up: A Quantitative Review of Temporal Declines in Expectations

ERIC Educational Resources Information Center

Sweeny, Kate; Krizan, Zlatan

2013-01-01

Although people's outlook on the future tends to be characterized by hope and optimism, over time this outlook often becomes more dire. We review multiple theoretical accounts of this tendency to "sober up" as feedback about outcomes draws near, and we explicate factors critical to promoting these temporal declines in expectations. We then…

Globalization and Higher Education Organizational Change: A Framework for Analysis

ERIC Educational Resources Information Center

Vaira, Massimiliano

2004-01-01

The aim of this article is to outline a theoretical framework to address Higher Education organizational change in a globalized and globalizing age. The paper will start with a brief description of trends characterizing the global landscape and their relationships with Higher Education policies and institutions. Although these trends are well…

Characterizing Learning Mediated by Mobile Technologies: A Cultural-Historical Activity Theoretical Analysis

ERIC Educational Resources Information Center

Nouri, Jalal; Cerratto-Pargman, Teresa

2015-01-01

Mobile technologies have not yet triggered the knowledge revolution in schools anticipated, in particular, by the telecommunications industry. On the contrary, mobile technologies remain extensively used outside the frontiers of formal education. The reasons for this are many and varied. In this paper, we concentrate on those associated with the…

Three Traditions of Computing: What Educators Should Know

ERIC Educational Resources Information Center

Tedre, Matti; Sutinen, Erkki

2008-01-01

Educators in the computing fields are often familiar with the characterization of computing as a combination of theoretical, scientific, and engineering traditions. That distinction is often used to guide the work and disciplinary self-identity of computing professionals. But the distinction is, by no means, an easy one. The three traditions of…

Implicit and Explicit Preference Structures in Models of Labor Supply.

ERIC Educational Resources Information Center

Dickinson, Jonathan

The study of labor supply is directed to a theoretical methodology under which the choice of the general functional form of the income-leisure preference structure may be regarded as an empirical question. The author has reviewed the common functional forms employed in empirical labor supply models and has characterized the inherent preference…

Foucault, Biopolitics and the Birth of Neoliberalism

ERIC Educational Resources Information Center

Peters, Michael A.

2007-01-01

In his governmentality studies in the late 1970s Foucault held a course at the College de France on the major forms of neoliberalism, examining the three theoretical schools of German ordoliberalism, the Austrian school characterized by Hayek, and American neoliberalism in the form of the Chicago school. Among Foucault's great insights in his work…

Categorical Structure among Shared Features in Networks of Early-Learned Nouns

ERIC Educational Resources Information Center

Hills, Thomas T.; Maouene, Mounir; Maouene, Josita; Sheya, Adam; Smith, Linda

2009-01-01

The shared features that characterize the noun categories that young children learn first are a formative basis of the human category system. To investigate the potential categorical information contained in the features of early-learned nouns, we examine the graph-theoretic properties of noun-feature networks. The networks are built from the…

Grammar Is a System That Characterizes Talk in Interaction

PubMed Central

Ginzburg, Jonathan; Poesio, Massimo

2016-01-01

Much of contemporary mainstream formal grammar theory is unable to provide analyses for language as it occurs in actual spoken interaction. Its analyses are developed for a cleaned up version of language which omits the disfluencies, non-sentential utterances, gestures, and many other phenomena that are ubiquitous in spoken language. Using evidence from linguistics, conversation analysis, multimodal communication, psychology, language acquisition, and neuroscience, we show these aspects of language use are rule governed in much the same way as phenomena captured by conventional grammars. Furthermore, we argue that over the past few years some of the tools required to provide a precise characterizations of such phenomena have begun to emerge in theoretical and computational linguistics; hence, there is no reason for treating them as “second class citizens” other than pre-theoretical assumptions about what should fall under the purview of grammar. Finally, we suggest that grammar formalisms covering such phenomena would provide a better foundation not just for linguistic analysis of face-to-face interaction, but also for sister disciplines, such as research on spoken dialogue systems and/or psychological work on language acquisition. PMID:28066279

Toward an Accurate Theoretical Framework for Describing Ensembles for Proteins under Strongly Denaturing Conditions

PubMed Central

Tran, Hoang T.; Pappu, Rohit V.

2006-01-01

Our focus is on an appropriate theoretical framework for describing highly denatured proteins. In high concentrations of denaturants, proteins behave like polymers in a good solvent and ensembles for denatured proteins can be modeled by ignoring all interactions except excluded volume (EV) effects. To assay conformational preferences of highly denatured proteins, we quantify a variety of properties for EV-limit ensembles of 23 two-state proteins. We find that modeled denatured proteins can be best described as follows. Average shapes are consistent with prolate ellipsoids. Ensembles are characterized by large correlated fluctuations. Sequence-specific conformational preferences are restricted to local length scales that span five to nine residues. Beyond local length scales, chain properties follow well-defined power laws that are expected for generic polymers in the EV limit. The average available volume is filled inefficiently, and cavities of all sizes are found within the interiors of denatured proteins. All properties characterized from simulated ensembles match predictions from rigorous field theories. We use our results to resolve between conflicting proposals for structure in ensembles for highly denatured states. PMID:16766618

Thermal Characterization, Using the Photopyroelectric Technique, of Liquids Used in the Automobile Industry

NASA Astrophysics Data System (ADS)

Cervantes-Espinosa, L. M.; Castillo-Alvarado, F. de L.; Lara-Hernández, G.; Cruz-Orea, A.; Mendoza-Alvarez, J. G.; Valcárcel, J. P.; García-Quiroz, A.

2012-11-01

Thermal properties of liquids used in the automobile industry such as engine oil, antifreeze, and a liquid for windshield wipers were obtained using the photopyroelectric (PPE) technique. The inverse PPE configuration was used in order to obtain the thermal effusivity of the liquid samples. The theoretical equation for the PPE signal in this configuration, as a function of the incident light modulation frequency, was fitted to the experimental data in order to obtain the thermal effusivity of these samples. Also, the back PPE configuration was used to obtain the thermal diffusivity of these liquids; this thermal parameter was obtained by fitting the theoretical equation for this configuration, as a function of the sample thickness (called the thermal wave resonator cavity), to the experimental data. All measurements were done at room temperature. A complete thermal characterization of these liquids used in the automobile industry was achieved by the relationship between the obtained thermal diffusivities and thermal effusivities with their thermal conductivities and volumetric heat capacities. The obtained results are compared with the thermal properties of similar liquids.

Characterization of the Mechanical Stress-Strain Performance of Aerospace Alloy Materials Using Frequency-Domain Photoacoustic Ultrasound and Photothermal Methods: An FEM Approach

NASA Astrophysics Data System (ADS)

Huan, Huiting; Mandelis, Andreas; Liu, Lixian

2018-04-01

Determining and keeping track of a material's mechanical performance is very important for safety in the aerospace industry. The mechanical strength of alloy materials is precisely quantified in terms of its stress-strain relation. It has been proven that frequency-domain photothermoacoustic (FD-PTA) techniques are effective methods for characterizing the stress-strain relation of metallic alloys. PTA methodologies include photothermal (PT) diffusion and laser thermoelastic photoacoustic ultrasound (PAUS) generation which must be separately discussed because the relevant frequency ranges and signal detection principles are widely different. In this paper, a detailed theoretical analysis of the connection between thermoelastic parameters and stress/strain tensor is presented with respect to FD-PTA nondestructive testing. Based on the theoretical model, a finite element method (FEM) was further implemented to simulate the PT and PAUS signals at very different frequency ranges as an important analysis tool of experimental data. The change in the stress-strain relation has an impact on both thermal and elastic properties, verified by FEM and results/signals from both PT and PAUS experiments.

Enzyme Active Site Interactions by Raman/FTIR, NMR, and Ab Initio Calculations

PubMed Central

Deng, Hua

2017-01-01

Characterization of enzyme active site structure and interactions at high resolution is important for the understanding of the enzyme catalysis. Vibrational frequency and NMR chemical shift measurements of enzyme-bound ligands are often used for such purpose when X-ray structures are not available or when higher resolution active site structures are desired. This review is focused on how ab initio calculations may be integrated with vibrational and NMR chemical shift measurements to quantitatively determine high-resolution ligand structures (up to 0.001 Å for bond length and 0.01 Å for hydrogen bonding distance) and how interaction energies between bound ligand and its surroundings at the active site may be determined. Quantitative characterization of substrate ionic states, bond polarizations, tautomeric forms, conformational changes and its interactions with surroundings in enzyme complexes that mimic ground state or transition state can provide snapshots for visualizing the substrate structural evolution along enzyme-catalyzed reaction pathway. Our results have shown that the integration of spectroscopic studies with theoretical computation greatly enhances our ability to interpret experimental data and significantly increases the reliability of the theoretical analysis. PMID:24018325

Diffraction contrast near heterostructure boundaries--its nature and its application.

PubMed

Bangert, U; Harvey, A J

1993-03-01

Two phenomena of diffraction contrast arising at or near III-V compound heterostructure boundaries are described and quantitatively analyzed. In the first observation alpha/delta-fringe contrast at boundaries inclined to the electron beam is discussed. Theoretical fringe profiles are generated according to the theory by Gevers et al. in 1964, which are then compared with experimental profiles. Applications to the characterization of AlGaAs/GaAs and InGaAsP/InP interfaces regarding composition, abruptness, and lattice tilt are presented. In the second study a new and very sensitive characterization technique for the direct determination of the strain in strained-layer structures is described. The method uses electron microscope images of 90 degrees-wedges, which exhibit a shift in the thickness contours due to strain relaxation at the edge, and compares these to images which are obtained theoretically by implementing finite element strain calculations in wedges in the dynamical theory of diffraction contrast. The considerable potential of this method is demonstrated on the strain analysis of strained GaInAs/GaAs structures.

Topological nodal-line fermions in spin-orbit metal PbTaSe2

DOE PAGES

Bian, Guang; Chang, Tay-Rong; Sankar, Raman; ...

2016-02-02

Here we discuss how topological semimetals can support one-dimensional Fermi lines or zero-dimensional Weyl points in momentum space, where the valence and conduction bands touch. While the degeneracy points in Weyl semimetals are robust against any perturbation that preserves translational symmetry, nodal lines require protection by additional crystalline symmetries such as mirror reflection. Here we report, based on a systematic theoretical study and a detailed experimental characterization, the existence of topological nodal-line states in the non-centrosymmetric compound PbTaSe 2 with strong spin-orbit coupling. Remarkably, the spin-orbit nodal lines in PbTaSe 2 are not only protected by the reflection symmetry butmore » also characterized by an integer topological invariant. Our detailed angle-resolved photoemission measurements, first-principles simulations and theoretical topological analysis illustrate the physical mechanism underlying the formation of the topological nodal-line states and associated surface states for the first time, thus paving the way towards exploring the exotic properties of the topological nodal-line fermions in condensed matter systems.« less

Regenerative Amplification of Femtosecond Pulses: Design andConstruction of a sub-100fs, muon J Laser System

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schumacher, Andreas B.

1996-10-01

Femtosecond lasers are a powerful tool for a wealth of applications in physics, chemistry and biology. In most cases, however, their use is fundamentally restricted to a rather narrow spectral range. This thesis deals with the construction and characterization of a femtosecond light source for spectroscopic applications which overcomes that restriction. It is demonstrated how the output of a continuously pumped Ti:sapphire femtosecond oscillator is amplified to the μJ level,while the pulse duration remains below 100 fs. A combination of continuous pumping, acousto-optic switching and Ti:Al 2O 3 as a gain medium allows amplification at high repetition rates. By focusingmore » the high energy pulses into a sapphire crystal, a broad-band continuum can be generated, extended in wavelengths over several hundred nanometers. To accomplish amplification of three orders of magnitude while maintaining the pulse length, a regenerative multipass amplifier system was built. The thesis describes theoretical design, realization and characterization of the system. Theoretical calculations and preliminary measurements were carried out and allow a critical evaluation of the final performance.« less

Structural characterization, surface characteristics and non covalent interactions of a heterocyclic Schiff base: Evaluation of antioxidant potential by UV-visible spectroscopy and DFT

NASA Astrophysics Data System (ADS)

Chithiraikumar, S.; Gandhimathi, S.; Neelakantan, M. A.

2017-06-01

A heterocyclic Schiff base, (E)-4-(1-((pyridin-2-ylmethyl)imino)ethyl)benzene-1,3-diol (L) was synthesized and isolated as single crystals. Its structure was characterized by FT-IR, UV, 1H and 13C NMR, and further confirmed by X-ray crystallography. Qualitatively and quantitatively the various interactions in the crystal structure of L has been analyzed by Hirshfeld surfaces and 2D fingerprint plots. Non covalent interactions have been studied by electron localization function (ELF) and mapped with reduced density gradient (RDG) analysis. The molecular structure was studied computationally by DFT-B3LYP/6-311G(d,p) calculations. HOMO-LUMO energy levels, chemical reactivity descriptors and thermodynamic parameters have been investigated at the same level of theory. The antioxidant potential of L was evaluated experimentally by measuring DPPH free radical scavenging effect using UV-visible spectroscopy and theoretically by DFT. Theoretical parameters, such as bond dissociation enthalpy (BDE) and spin density calculated suggests that antioxidant potential of L is due to H atom abstraction from the sbnd OH group.

Host-guest interaction of ZnBDC-MOF + doxorubicin: A theoretical and experimental study

NASA Astrophysics Data System (ADS)

Vasconcelos, Iane B.; Wanderley, Kaline A.; Rodrigues, Nailton M.; da Costa, Nivan B.; Freire, Ricardo O.; Junior, Severino A.

2017-03-01

The incorporation of drugs in biodegradable polymeric particles is one of many processes that controllably and significantly increase their release and action. In this paper, we describe the synthesis and physicochemical characterization of ZnBDC-MOF + doxorubicin (DOXO@ZnBDC) and the system's effectiveness in the sustained release of the drug doxorubicin. An experimental and theoretical study is presented of the interaction between the [Zn(BDC)(H2O)2]n MOF and the drug doxorubicin (DOXO). The synthesis was characterized by elemental analysis and X-ray powder diffraction (XRPD). The experimental incorporation was accomplished and analyzed by Fourier transform infrared spectroscopy (FTIR), XRPD and UV-Vis (ultraviolet-visible) spectrophotometry. Based on an analysis of the doxorubicin release profile, our results suggest that the drug delivery system showed slower release than other systems under development. Studies of cytotoxicity by the MTT method showed good results for the system developed with antineoplastic doxorubicin, and together with the other results of this study, suggest the successful development of a MOF-based drug delivery system.

Towards syntactic characterizations of approximation schemes via predicate and graph decompositions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hunt, H.B. III; Stearns, R.E.; Jacob, R.

1998-12-01

The authors present a simple extensible theoretical framework for devising polynomial time approximation schemes for problems represented using natural syntactic (algebraic) specifications endowed with natural graph theoretic restrictions on input instances. Direct application of the technique yields polynomial time approximation schemes for all the problems studied in [LT80, NC88, KM96, Ba83, DTS93, HM+94a, HM+94] as well as the first known approximation schemes for a number of additional combinatorial problems. One notable aspect of the work is that it provides insights into the structure of the syntactic specifications and the corresponding algorithms considered in [KM96, HM+94]. The understanding allows them tomore » extend the class of syntactic specifications for which generic approximation schemes can be developed. The results can be shown to be tight in many cases, i.e. natural extensions of the specifications can be shown to yield non-approximable problems. The results provide a non-trivial characterization of a class of problems having a PTAS and extend the earlier work on this topic by [KM96, HM+94].« less

Noise and disturbance of qubit measurements: An information-theoretic characterization

NASA Astrophysics Data System (ADS)

Abbott, Alastair A.; Branciard, Cyril

2016-12-01

Information-theoretic definitions for the noise associated with a quantum measurement and the corresponding disturbance to the state of the system have recently been introduced [F. Buscemi et al., Phys. Rev. Lett. 112, 050401 (2014), 10.1103/PhysRevLett.112.050401]. These definitions are invariant under relabeling of measurement outcomes, and lend themselves readily to the formulation of state-independent uncertainty relations both for the joint estimate of observables (noise-noise relations) and the noise-disturbance tradeoff. Here we derive such relations for incompatible qubit observables, which we prove to be tight in the case of joint estimates, and present progress towards fully characterizing the noise-disturbance tradeoff. In doing so, we show that the set of obtainable noise-noise values for such observables is convex, whereas the conjectured form for the set of obtainable noise-disturbance values is not. Furthermore, projective measurements are not optimal with respect to the joint-measurement noise or noise-disturbance tradeoffs. Interestingly, it seems that four-outcome measurements are needed in the former case, whereas three-outcome measurements are optimal in the latter.

Site Characterization in the Urban Area of Tijuana, B. C., Mexico by Means of: H/V Spectral Ratios, Spectral Analysis of Surface Waves, and Random Decrement Method

NASA Astrophysics Data System (ADS)

Tapia-Herrera, R.; Huerta-Lopez, C. I.; Martinez-Cruzado, J. A.

2009-05-01

Results of site characterization for an experimental site in the metropolitan area of Tijuana, B. C., Mexico are presented as part of the on-going research in which time series of earthquakes, ambient noise, and induced vibrations were processed with three different methods: H/V spectral ratios, Spectral Analysis of Surface Waves (SASW), and the Random Decrement Method, (RDM). Forward modeling using the wave propagation stiffness matrix method (Roësset and Kausel, 1981) was used to compute the theoretical SH/P, SV/P spectral ratios, and the experimental H/V spectral ratios were computed following the conventional concepts of Fourier analysis. The modeling/comparison between the theoretical and experimental H/V spectral ratios was carried out. For the SASW method the theoretical dispersion curves were also computed and compared with the experimental one, and finally the theoretical free vibration decay curve was compared with the experimental one obtained with the RDM. All three methods were tested with ambient noise, induced vibrations, and earthquake signals. Both experimental spectral ratios obtained with ambient noise as well as earthquake signals agree quite well with the theoretical spectral ratios, particularly at the fundamental vibration frequency of the recording site. Differences between the fundamental vibration frequencies are evident for sites located at alluvial fill (~0.6 Hz) and at sites located at conglomerate/sandstones fill (0.75 Hz). Shear wave velocities for the soft soil layers of the 4-layer discrete soil model ranges as low as 100 m/s and up to 280 m/s. The results with the SASW provided information that allows to identify low velocity layers, not seen before with the traditional seismic methods. The damping estimations obtained with the RDM are within the expected values, and the dominant frequency of the system also obtained with the RDM correlates within the range of plus-minus 20 % with the one obtained by means of the H/V spectral ratio.

Combined experimental and theoretical description of direct current magnetron sputtering of Al by Ar and Ar/N2 plasma

NASA Astrophysics Data System (ADS)

Trieschmann, Jan; Ries, Stefan; Bibinov, Nikita; Awakowicz, Peter; Mráz, Stanislav; Schneider, Jochen M.; Mussenbrock, Thomas

2018-05-01

Direct current magnetron sputtering of Al by Ar and Ar/N2 low pressure plasmas was characterized by experimental and theoretical means in a unified consideration. Experimentally, the plasmas were analyzed by optical emission spectroscopy, while the film deposition rate was determined by weight measurements and laser optical microscopy, and the film composition by energy dispersive x-ray spectroscopy. Theoretically, a global particle and power balance model was used to estimate the electron temperature T e and the electron density n e of the plasma at constant discharge power. In addition, the sputtering process and the transport of the sputtered atoms were described using Monte Carlo models—TRIDYN and dsmcFoam, respectively. Initially, the non-reactive situation is characterized based on deposition experiment results, which are in agreement with predictions from simulations. Subsequently, a similar study is presented for the reactive case. The influence of the N2 addition is found to be twofold, in terms of (i) the target and substrate surface conditions (e.g., sputtering, secondary electron emission, particle sticking) and (ii) the volumetric changes of the plasma density n e governing the ion flux to the surfaces (e.g., due to additional energy conversion channels). It is shown that a combined experimental/simulation approach reveals a physically coherent and, in particular, quantitative understanding of the properties (e.g., electron density and temperature, target surface nitrogen content, sputtered Al density, deposited mass) involved in the deposition process.

Higher-Order Theory for Functionally Graded Materials

NASA Technical Reports Server (NTRS)

Aboudi, Jacob; Pindera, Marek-Jerzy; Arnold, Steven M.

1999-01-01

This paper presents the full generalization of the Cartesian coordinate-based higher-order theory for functionally graded materials developed by the authors during the past several years. This theory circumvents the problematic use of the standard micromechanical approach, based on the concept of a representative volume element, commonly employed in the analysis of functionally graded composites by explicitly coupling the local (microstructural) and global (macrostructural) responses. The theoretical framework is based on volumetric averaging of the various field quantities, together with imposition of boundary and interfacial conditions in an average sense between the subvolumes used to characterize the composite's functionally graded microstructure. The generalization outlined herein involves extension of the theoretical framework to enable the analysis of materials characterized by spatially variable microstructures in three directions. Specialization of the generalized theoretical framework to previously published versions of the higher-order theory for materials functionally graded in one and two directions is demonstrated. In the applications part of the paper we summarize the major findings obtained with the one-directional and two-directional versions of the higher-order theory. The results illustrate both the fundamental issues related to the influence of microstructure on microscopic and macroscopic quantities governing the response of composites and the technologically important applications. A major issue addressed herein is the applicability of the classical homogenization schemes in the analysis of functionally graded materials. The technologically important applications illustrate the utility of functionally graded microstructures in tailoring the response of structural components in a variety of applications involving uniform and gradient thermomechanical loading.

A theoretical signal processing framework for linear diffusion MRI: Implications for parameter estimation and experiment design.

PubMed

Varadarajan, Divya; Haldar, Justin P

2017-11-01

The data measured in diffusion MRI can be modeled as the Fourier transform of the Ensemble Average Propagator (EAP), a probability distribution that summarizes the molecular diffusion behavior of the spins within each voxel. This Fourier relationship is potentially advantageous because of the extensive theory that has been developed to characterize the sampling requirements, accuracy, and stability of linear Fourier reconstruction methods. However, existing diffusion MRI data sampling and signal estimation methods have largely been developed and tuned without the benefit of such theory, instead relying on approximations, intuition, and extensive empirical evaluation. This paper aims to address this discrepancy by introducing a novel theoretical signal processing framework for diffusion MRI. The new framework can be used to characterize arbitrary linear diffusion estimation methods with arbitrary q-space sampling, and can be used to theoretically evaluate and compare the accuracy, resolution, and noise-resilience of different data acquisition and parameter estimation techniques. The framework is based on the EAP, and makes very limited modeling assumptions. As a result, the approach can even provide new insight into the behavior of model-based linear diffusion estimation methods in contexts where the modeling assumptions are inaccurate. The practical usefulness of the proposed framework is illustrated using both simulated and real diffusion MRI data in applications such as choosing between different parameter estimation methods and choosing between different q-space sampling schemes. Copyright © 2017 Elsevier Inc. All rights reserved.

SAXS Combined with UV-vis Spectroscopy and QELS: Accurate Characterization of Silver Sols Synthesized in Polymer Matrices.

PubMed

Bulavin, Leonid; Kutsevol, Nataliya; Chumachenko, Vasyl; Soloviov, Dmytro; Kuklin, Alexander; Marynin, Andrii

2016-12-01

The present work demonstrates a validation of small-angle X-ray scattering (SAXS) combining with ultra violet and visible (UV-vis) spectroscopy and quasi-elastic light scattering (QELS) analysis for characterization of silver sols synthesized in polymer matrices. Polymer matrix internal structure and polymer chemical nature actually controlled the sol size characteristics. It was shown that for precise analysis of nanoparticle size distribution these techniques should be used simultaneously. All applied methods were in good agreement for the characterization of size distribution of small particles (less than 60 nm) in the sols. Some deviations of the theoretical curves from the experimental ones were observed. The most probable cause is that nanoparticles were not entirely spherical in form.

Experimental determination of J-Q in the two-parameter characterization of fracture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, S.; Chiang, F.P.

1995-11-01

It is well recognized that using a single parameter to characterize crack tip deformation is no long adequate if constraint is present. Several approaches of two-parameter characterization scheme have been proposed. There are the J-T approach, the J-Q approach of Shih et al and the J-Q approach of Sharma and Aravas. The authors propose a scheme to measure the J and Q of the J-Q theory of Sharma and Aravas. They find that with the addition of Q term the experimentally measured U-field displacement component agrees well with the theoretical prediction. The agreement increases as the crack tip constraint increases.more » The results of a SEN and a CN specimen are presented.« less

MODIS. Volume 2: MODIS level 1 geolocation, characterization and calibration algorithm theoretical basis document, version 1

NASA Technical Reports Server (NTRS)

Barker, John L.; Harnden, Joann M. K.; Montgomery, Harry; Anuta, Paul; Kvaran, Geir; Knight, ED; Bryant, Tom; Mckay, AL; Smid, Jon; Knowles, Dan, Jr.

1994-01-01

The EOS Moderate Resolution Imaging Spectrometer (MODIS) is being developed by NASA for flight on the Earth Observing System (EOS) series of satellites, the first of which (EOS-AM-1) is scheduled for launch in 1998. This document describes the algorithms and their theoretical basis for the MODIS Level 1B characterization, calibration, and geolocation algorithms which must produce radiometrically, spectrally, and spatially calibrated data with sufficient accuracy so that Global change research programs can detect minute changes in biogeophysical parameters. The document first describes the geolocation algorithm which determines geodetic latitude, longitude, and elevation of each MODIS pixel and the determination of geometric parameters for each observation (satellite zenith angle, satellite azimuth, range to the satellite, solar zenith angle, and solar azimuth). Next, the utilization of the MODIS onboard calibration sources, which consist of the Spectroradiometric Calibration Assembly (SRCA), Solar Diffuser (SD), Solar Diffuser Stability Monitor (SDSM), and the Blackbody (BB), is treated. Characterization of these sources and integration of measurements into the calibration process is described. Finally, the use of external sources, including the Moon, instrumented sites on the Earth (called vicarious calibration), and unsupervised normalization sites having invariant reflectance and emissive properties is treated. Finally, algorithms for generating utility masks needed for scene-based calibration are discussed. Eight appendices are provided, covering instrument design and additional algorithm details.

Experimental and theoretical characterization of the voltage distribution generated by deep brain stimulation.

PubMed

Miocinovic, Svjetlana; Lempka, Scott F; Russo, Gary S; Maks, Christopher B; Butson, Christopher R; Sakaie, Ken E; Vitek, Jerrold L; McIntyre, Cameron C

2009-03-01

Deep brain stimulation (DBS) is an established therapy for the treatment of Parkinson's disease and shows great promise for numerous other disorders. While the fundamental purpose of DBS is to modulate neural activity with electric fields, little is known about the actual voltage distribution generated in the brain by DBS electrodes and as a result it is difficult to accurately predict which brain areas are directly affected by the stimulation. The goal of this study was to characterize the spatial and temporal characteristics of the voltage distribution generated by DBS electrodes. We experimentally recorded voltages around active DBS electrodes in either a saline bath or implanted in the brain of a non-human primate. Recordings were made during voltage-controlled and current-controlled stimulation. The experimental findings were compared to volume conductor electric field models of DBS parameterized to match the different experiments. Three factors directly affected the experimental and theoretical voltage measurements: 1) DBS electrode impedance, primarily dictated by a voltage drop at the electrode-electrolyte interface and the conductivity of the tissue medium, 2) capacitive modulation of the stimulus waveform, and 3) inhomogeneity and anisotropy of the tissue medium. While the voltage distribution does not directly predict the neural response to DBS, the results of this study do provide foundational building blocks for understanding the electrical parameters of DBS and characterizing its effects on the nervous system.

Probing Ultracool Atmospheres and Substellar Interiors with Dynamical Masses

NASA Astrophysics Data System (ADS)

Dupuy, Trent

2010-09-01

After years of patient orbital monitoring, there is now a large sample of very low-mass stars and brown dwarfs with precise { 5%} dynamical masses. These binaries represent the gold standard for testing substellar theoretical models. Work to date has identified problems with the model-predicted broad-band colors, effective temperatures, and possibly even luminosity evolution with age. However, our ability to test models is currently limited by how well the individual components of these highly prized binaries are characterized. To solve this problem, we propose to use NICMOS and STIS to characterize this first large sample of ultracool binaries with well-determined dynamical masses. We will use NICMOS multi-band photometry to measure the SEDs of the binary components and thereby precisely estimate their spectral types and effective temperatures. We will use STIS to obtain resolved spectroscopy of the Li I doublet at 6708 A for a subset of three binaries whose masses lie very near the theoretical mass limit for lithium burning. The STIS data will provide the first ever resolved lithium measurements for brown dwarfs of known mass, enabling a direct probe of substellar interiors. Our proposed HST observations to characterize the components of these binaries is much less daunting in comparison to the years of orbital monitoring needed to yield dynamical masses, but these HST data are equally vital for robust tests of theory.

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport in Low Gravity

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Ramachandran, N.

2013-01-01

Crystals of ZnSe and related ternary compounds, such as ZnSeS and ZnSeTe, will be grown by physical vapor transport in the Material Science Research Rack (MSRR) on International Space Station (ISS). The objective of the project is to determine the relative contributions of gravity-driven fluid flows to the compositional distribution, incorporation of impurities and defects, and deviation from stoichiometry observed in the crystals grown by vapor transport as results of buoyance-driven convection and growth interface fluctuations caused by irregular fluid-flows on Earth. The investigation consists of extensive ground-based experimental and theoretical research efforts and concurrent flight experimentation. The objectives of the ground-based studies are (1) obtain the experimental data and conduct the analyses required to define the optimum growth parameters for the flight experiments, (2) perfect various characterization techniques to establish the standard procedure for material characterization, (3) quantitatively establish the characteristics of the crystals grown on Earth as a basis for subsequent comparative evaluations of the crystals grown in a low-gravity environment and (4) develop theoretical and analytical methods required for such evaluations. ZnSe and related ternary compounds have been grown by vapor transport technique with real time in-situ non-invasive monitoring techniques. The grown crystals have been characterized extensively by various techniques to correlate the grown crystal properties with the growth conditions.

The thermal near-field: Coherence, spectroscopy, heat-transfer, and optical forces

NASA Astrophysics Data System (ADS)

Jones, Andrew C.; O'Callahan, Brian T.; Yang, Honghua U.; Raschke, Markus B.

2013-12-01

One of the most universal physical processes shared by all matter at finite temperature is the emission of thermal radiation. The experimental characterization and theoretical description of far-field black-body radiation was a cornerstone in the development of modern physics with the groundbreaking contributions from Gustav Kirchhoff and Max Planck. With its origin in thermally driven fluctuations of the charge carriers, thermal radiation reflects the resonant and non-resonant dielectric properties of media, which is the basis for far-field thermal emission spectroscopy. However, associated with the underlying fluctuating optical source polarization are fundamentally distinct spectral, spatial, resonant, and coherence properties of the evanescent thermal near-field. These properties have been recently predicted theoretically and characterized experimentally for systems with thermally excited molecular, surface plasmon polariton (SPP), and surface phonon polariton (SPhP) resonances. We review, starting with the early historical developments, the emergence of theoretical models, and the description of the thermal near-field based on the fluctuation-dissipation theory and in terms of the electromagnetic local density of states (EM-LDOS). We discuss the optical and spectroscopic characterization of distance dependence, magnitude, spectral distribution, and coherence of evanescent thermal fields. Scattering scanning near-field microscopy proved instrumental as an enabling technique for the investigations of several of these fundamental thermal near-field properties. We then discuss the role of thermal fields in nano-scale heat transfer and optical forces, and the correlation to the van der Waals, Casimir, and Casimir-Polder forces. We conclude with an outlook on the possibility of intrinsic and extrinsic resonant manipulation of optical forces, control of nano-scale radiative heat transfer with optical antennas and metamaterials, and the use of thermal infrared near-field spectroscopy (TINS) for broadband chemical nano-spectroscopic imaging, where the thermally driven vibrational optical dipoles provide their own intrinsic light source.

A Fresnel zone plate collimator: potential and aberrations

NASA Astrophysics Data System (ADS)

Menz, Benedikt; Bräuninger, Heinrich; Burwitz, Vadim; Hartner, Gisela; Predehl, Peter

2015-09-01

A collimator, that parallelizes an X-ray beam, provides a significant improvement of the metrology to characterize X-ray optics for space instruments at MPE's PANTER X-ray test facility. A Fresnel zone plate was selected as a collimating optic, as it meets a good angular resolution < 0.1n combined with a large active area > 10 cm2. Such an optic is ideally suited to illuminate Silicon Pore Optic (SPO) modules as proposed for ATHENA. This paper provides the theoretic description of such a Fresnel zone plate especially considering resolution and efficiency. Based on the theoretic results the collimator setup performance is analyzed and requirements for fabrication and alignment are calculated.

Free space optical ultra-wideband communications over atmospheric turbulence channels.

PubMed

Davaslioğlu, Kemal; Cağiral, Erman; Koca, Mutlu

2010-08-02

A hybrid impulse radio ultra-wideband (IR-UWB) communication system in which UWB pulses are transmitted over long distances through free space optical (FSO) links is proposed. FSO channels are characterized by random fluctuations in the received light intensity mainly due to the atmospheric turbulence. For this reason, theoretical detection error probability analysis is presented for the proposed system for a time-hopping pulse-position modulated (TH-PPM) UWB signal model under weak, moderate and strong turbulence conditions. For the optical system output distributed over radio frequency UWB channels, composite error analysis is also presented. The theoretical derivations are verified via simulation results, which indicate a computationally and spectrally efficient UWB-over-FSO system.

Theoretical Study of the Statistical Properties of Single- and Double-Pass M-Mode Er3+-Ti:LiNbO3 Straight Waveguide Amplifiers

NASA Astrophysics Data System (ADS)

Puscas, Liliana A.; Galatus, Ramona V.; Puscas, Niculae N.

In this article, we report a theoretical study concerning some statistical parameters which characterize the single- and double-pass Er3+-doped Ti:LiNbO3 M-mode straight waveguides. For the derivation and the evaluation of the Fano factor, the statistical fluctuation and the spontaneous emission factor we used a quasi two-level model in the small gain approximation and the unsaturated regime. The simulation results show the evolution of these parameters under various pump regimes and waveguide lengths. The obtained results can be used for the design of complex rare earth-doped integrated circuits.

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs.

PubMed

Mannix, Andrew J; Zhou, Xiang-Feng; Kiraly, Brian; Wood, Joshua D; Alducin, Diego; Myers, Benjamin D; Liu, Xiaolong; Fisher, Brandon L; Santiago, Ulises; Guest, Jeffrey R; Yacaman, Miguel Jose; Ponce, Arturo; Oganov, Artem R; Hersam, Mark C; Guisinger, Nathan P

2015-12-18

At the atomic-cluster scale, pure boron is markedly similar to carbon, forming simple planar molecules and cage-like fullerenes. Theoretical studies predict that two-dimensional (2D) boron sheets will adopt an atomic configuration similar to that of boron atomic clusters. We synthesized atomically thin, crystalline 2D boron sheets (i.e., borophene) on silver surfaces under ultrahigh-vacuum conditions. Atomic-scale characterization, supported by theoretical calculations, revealed structures reminiscent of fused boron clusters with multiple scales of anisotropic, out-of-plane buckling. Unlike bulk boron allotropes, borophene shows metallic characteristics that are consistent with predictions of a highly anisotropic, 2D metal. Copyright © 2015, American Association for the Advancement of Science.

Mediating objects: scientific and public functions of models in nineteenth-century biology.

PubMed

Ludwig, David

2013-01-01

The aim of this article is to examine the scientific and public functions of two- and three-dimensional models in the context of three episodes from nineteenth-century biology. I argue that these models incorporate both data and theory by presenting theoretical assumptions in the light of concrete data or organizing data through theoretical assumptions. Despite their diverse roles in scientific practice, they all can be characterized as mediators between data and theory. Furthermore, I argue that these different mediating functions often reflect their different audiences that included specialized scientists, students, and the general public. In this sense, models in nineteenth-century biology can be understood as mediators between theory, data, and their diverse audiences.

The personnel economics approach to public workforce research.

PubMed

Gibbs, Michael

2009-11-01

This article argues that the relatively new field of personnel economics (PE) holds strong potential as a tool for studying public sector workforces. This subfield of labor economics is based on a strong foundation of microeconomics, which provides a robust theoretical foundation for studying workforce and organizational design issues. PE has evolved on this foundation to a strong practical emphasis, with theoretical insights designed for practical use and with strong focus on empirical research. The field is also characterized by creative data entrepreneurship. The types of datasets that personnel economists use are described. If similar datasets can be obtained for public sector workforces, PE should be a very useful approach for studying them.

Quantification of the electrical anisotropy in the pro­cess of numerical modelling for hydrogeological characterization

NASA Astrophysics Data System (ADS)

Gernez, S.; Bouchedda, A.; Gloaguen, E.; Paradis, D.

2017-12-01

In order to understand groundwater flow and contaminant transport in the subsurface, it is important to characterize accurately its permeability. Hydrogeophysics, which involves the use of geophysical data to infer the hydraulic properties of the subsurface, is a relatively new geoscience field that is promising to improve hydrogeological characterization. Amongst existing geophysical methods, Electrical Resistivity Tomography (ERT), that can cover a large continuous underground surface or volume, has been widely applied. The inversed electrical resistivities obtained are related to the permeabilities by different means and the resistivity anisotropy should theoretically be a proxy to the permeability anisotropy. However, the existing hydrogeophysical inversion tools usually do not take into account anisotropy. In this paper, we present an anisotropic forward- and inverse-problem 2.5D finite-differences electrical study, which allows to produce improved anisotropic permeability characterization models. We first detail the theoretical basis of the anisotropic ERT, which introduces a resistivity tensor in place of a scalar, and its numerical implementation. After that, we build a synthetic case presenting a simple but representative geological structure in two horizontal homogeneous and anisotropic beds: the numerical forward modelling shows a difference of less than 1% with the analytical solution; the inverse modelling is able to reproduce the initial structure well, with resistivity values close to the initial synthetic model (see attached figure). We show that by using both surface and single-borehole arrays, we overcome the equivalence principle making sure that a unique solution arises. The latter cannot be obtained when considering the media isotropic as typically assumed with existing inversion tools. Finally, we discuss the consequences of the integration of anisotropy in the data-integrated characterization of the permeability. We show that it has a significant influence on the electrical inversion results and then on the hydrogeological characterization. It suggests that anisotropy should be taken into account in any characterization study when its presence is presumed or known in order to produce a model closer to the true hydraulic state of the ground.

Comparative theoretical and experimental study on novel tri-quinoline system and its anticancer studies

NASA Astrophysics Data System (ADS)

Gayathri, Kasirajan; Radhika, Ramachandran; Shankar, Ramasamy; Malathi, Mahalingam; Savithiri, Krishnaswamy; Sparkes, Hazel A.; Howard, Judith A. K.; Mohan, Palathurai Subramaniam

2017-04-01

A novel compound 2-chloro-3,6-bis-(quinolin-8-yloxymethyl)-quinoline 3 bearing a tri-quinoline moiety has been synthesized from 2-chloro-3,6-dimethyl quinoline 1 and 8-hydroxy quinoline 2 using dry acetone and K2CO3 as a base. 3 has been characterized by using FT-IR, FT-Raman, UV-Vis, 1H NMR, 13C NMR spectra and single crystal X-ray diffraction methods. We have also made a combined experimental and theoretical study on the molecular structure, vibrational spectra, NMR, FT-IR, FT-Raman and UV-Vis spectra of 2-chloro-3,6-bis-(quinolin-8-yloxymethyl)-quinoline. The theoretical studies of the title compound have been evaluated by using density functional theory calculations using B3LYP/6-31+G(d,p) and M06-2X/6-31+G(d,p) level of theories. The calculated theoretical values were found to be in good agreement with the experimental findings. The single crystal structure 3 crystallized in the orthorhombic space group Pna21. The compound 3 exhibits higher cytotoxicity in human cervical cancer cell lines (HeLa) than human breast cancer cell lines (MCF7).

Characterizing the surface charge of synthetic nanomembranes by the streaming potential method

PubMed Central

Datta, Subhra; Conlisk, A. T.; Kanani, Dharmesh M.; Zydney, Andrew L.; Fissell, William H.; Roy, Shuvo

2010-01-01

The inference of the surface charge of polyethylene glycol (PEG)-coated and uncoated silicon membranes with nanoscale pore sizes from streaming potential measurements in the presence of finite electric double layer (EDL) effects is studied theoretically and experimentally. The developed theoretical model for inferring the pore wall surface charge density from streaming potential measurements is applicable to arbitrary pore cross-sectional shapes and accounts for the effect of finite salt concentration on the ionic mobilities and the thickness of the deposited layer of PEG. Theoretical interpretation of the streaming potential data collected from silicon membranes having nanoscale pore sizes, with/without pore wall surface modification with PEG, indicates that finite electric double layer (EDL) effects in the pore-confined electrolyte significantly affect the interpretation of the membrane charge and that surface modification with PEG leads to a reduction in the pore wall surface charge density. The theoretical model is also used to study the relative significance of the following uniquely nanoscale factors affecting the interpretation of streaming potential in moderate to strongly charged pores: altered net charge convection by applied pressure differentials, surface-charge effects on ionic conduction, and electroosmotic convection of charges. PMID:20462592

Hydrothermal synthesis, experimental and theoretical characterization of a novel cocrystal compound in the 2:1 stoichiometric ratio containing 6-methyluracil and dipicolinic acid

NASA Astrophysics Data System (ADS)

Eshtiagh-Hosseini, H.; Aghabozorg, H.; Mirzaei, M.; Beyramabadi, S. A.; Eshghi, H.; Morsali, A.; Shokrollahi, A.; Aghaei, R.

2011-05-01

This paper reports the hydrothermal synthesis, experimental and theoretical studies of a novel cocrystal compound in the 2:1 stoichiometric ratio of 6-methyluracil (6mu) and dipicolinic acid (pydcH 2) formulated as [6mu] 2[pydcH 2] (1), for the first time. DFT calculations were performed to access the most possible geometry of the title cocrystal compound. All calculations were carried out with the B3LYP hybrid density functional level and 6-311+G(d,p) basis sets. The vibrational frequencies together with the 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of 1. The theoretical results are in good agreement with the experimental and solution data. The theoretical, solution, and experimental (elemental analysis, mass spectrometry, FTIR, 1H and 13C NMR spectroscopies) results confirmed our proposed structure for 1 in the 2:1 stoichiometric ratio of 6mu and pydcH 2, respectively. The protonation and equilibrium constants of 6mu and pydcH 2 and constituent systems were determined by potentiometric studies and the corresponding distribution diagrams depicted.

Music Therapy for Posttraumatic Stress in Adults: A Theoretical Review

PubMed Central

Landis-Shack, Nora; Heinz, Adrienne J.; Bonn-Miller, Marcel O.

2017-01-01

Music therapy has been employed as a therapeutic intervention to facilitate healing across a variety of clinical populations. There is theoretical and empirical evidence to suggest that individuals with trauma exposure and Posttraumatic Stress Disorder (PTSD), a condition characterized by enduring symptoms of distressing memory intrusions, avoidance, emotional disturbance, and hyperarousal, may derive benefits from music therapy. The current narrative review describes the practice of music therapy and presents a theoretically-informed assessment and model of music therapy as a tool for addressing symptoms of PTSD. The review also presents key empirical studies that support the theoretical assessment. Social, cognitive, and neurobiological mechanisms (e.g., community building, emotion regulation, increased pleasure, anxiety reduction) that promote music therapy’s efficacy as an adjunctive treatment for individuals with posttraumatic stress are discussed. It is concluded that music therapy may be a useful therapeutic tool to reduce symptoms and improve functioning among individuals with trauma exposure and PTSD, though more rigorous empirical study is required. In addition, music therapy may help foster resilience and engage individuals who struggle with stigma associated with seeking professional help. Practical recommendations for incorporating music therapy into clinical practice are offered along with several suggestions for future research. PMID:29290641

Combined experimental and theoretical study on the Raman and Raman optical activity signatures of pentamethylundecane diastereoisomers.

PubMed

Drooghaag, Xavier; Marchand-Brynaert, Jacqueline; Champagne, Benoît; Liégeois, Vincent

2010-09-16

The synthesis and the separation of the four stereoisomers of 2,4,6,8,10-pentamethylundecane (PMU) are described together with their characterization by Raman spectroscopy. In parallel, theoretical calculations of the Raman and vibrational Raman optical activity (VROA) spectra are reported and analyzed in relation with the recorded spectra. A very good agreement is found between the experimental and theoretical spectra. The Raman spectra are also shown to be less affected by the change of configuration than the VROA spectra. Nevertheless, by studying the overlap between the theoretical Raman spectra, we show clear relationships between the spectral fingerprints and the structures displaying a mixture of the TGTGTGTG conformation of the (4R,6s,8S)-PMU (isotactic compound) with the TTTTTTTT conformation of the (4R,6r,8S)-PMU (syndiotactic compound). Then, the fingerprints of the VROA spectra of the five conformers of the (4R,8R)-PMU have been related to the fingerprints of the regular (TG)(N) isotactic compound as a function of the torsion angles. Since the (TT)(N) syndiotactic compound has no VROA signatures, the VROA spectroscopy is very sensitive to the helical structures, as demonstrated here.

Development of a spinning wave heat engine

NASA Technical Reports Server (NTRS)

Zinn, B. T.; Powell, E. A.; Hubbartt, J. E.

1982-01-01

A theoretical analysis and an experimental investigation were conducted to assess the feasibility of developing a spinning wave heat engine. Such as engine would utilize a large amplitude traveling acoustic wave rotating around a cylindrica chamber, and it should not suffer from the inefficiency, noise, and intermittent thrust which characterizes pulse jet engines. The objective of this investigation was to determine whether an artificially driven large amplitude spinning transverse wave could induce a steady flow of air through the combustion chamber under cold flow conditions. In the theoretical analysis the Maslen and Moore perturbation technique was extended to study flat cylinders (pancake geometry) with completely open side walls and a central opening. In the parallel experimental study, a test moel was used to determine resonant frequencies and radial pressure distributions, as well as oscillatory and steady flow velocities at the inner and outer peripheries. The experimental frequency was nearly the same as the theoretical acoustic value for a model of the same outer diameter but without a central hole. Although the theoretical analysis did not predict a steady velocity component, simulaneous measurements of hotwire and microphone responses have shown that the spinning wave pumps a mean flow radially outward through the cavity.

Novel multi-layered 1-D nanostructure exhibiting the theoretical capacity of silicon for a super-enhanced lithium-ion battery

NASA Astrophysics Data System (ADS)

Lee, Byoung-Sun; Yang, Ho-Sung; Jung, Heechul; Jeon, Seung-Yeol; Jung, Changhoon; Kim, Sang-Won; Bae, Jihyun; Choong, Chwee-Lin; Im, Jungkyun; Chung, U.-In; Park, Jong-Jin; Yu, Woong-Ryeol

2014-05-01

Silicon/carbon (Si/C) nanocomposites have recently received much attention as Li-ion battery negative electrodes due to their mutual synergetic effects in capacity and mechanical integrity. The contribution of Si to the total capacity of the Si/C nanocomposites determines their structural efficiency. Herein, we report on a multi-layered, one-dimensional nanostructure that exhibits the theoretical specific capacity of Si in the nanocomposite. Concentrically tri-layered, compartmentalized, C-core/Si-medium/C-shell nanofibers were fabricated by triple coaxial electrospinning. The pulverization of Si was accommodated inside the C-shell, whereas the conductive pathway of the Li-ions and electrons was provided by the C-core, which was proven by ex situ Raman spectroscopy. The compartmentalized Si in between the C-core and C-shell led to excellent specific capacity at a high current rate (>820 mA h g-1 at 12000 mA g-1) and the realization of the theoretical specific capacity of the Li15Si4 phase of Si nanoparticles (3627 mA h g-1). The electrochemical characterization and inductively coupled plasma-atomic emission spectrometry provided direct evidence of full participation of Si in the electrochemical reactions.Silicon/carbon (Si/C) nanocomposites have recently received much attention as Li-ion battery negative electrodes due to their mutual synergetic effects in capacity and mechanical integrity. The contribution of Si to the total capacity of the Si/C nanocomposites determines their structural efficiency. Herein, we report on a multi-layered, one-dimensional nanostructure that exhibits the theoretical specific capacity of Si in the nanocomposite. Concentrically tri-layered, compartmentalized, C-core/Si-medium/C-shell nanofibers were fabricated by triple coaxial electrospinning. The pulverization of Si was accommodated inside the C-shell, whereas the conductive pathway of the Li-ions and electrons was provided by the C-core, which was proven by ex situ Raman spectroscopy. The compartmentalized Si in between the C-core and C-shell led to excellent specific capacity at a high current rate (>820 mA h g-1 at 12000 mA g-1) and the realization of the theoretical specific capacity of the Li15Si4 phase of Si nanoparticles (3627 mA h g-1). The electrochemical characterization and inductively coupled plasma-atomic emission spectrometry provided direct evidence of full participation of Si in the electrochemical reactions. Electronic supplementary information (ESI) available: Simulation details, quantitative measurement of Si content in the nanofibers and ex situ Raman characterization sample preparation procedures are demonstrated. See DOI: 10.1039/c4nr00318g

Analysis and characterization of graphene-on-substrate devices

NASA Astrophysics Data System (ADS)

Berdebes, Dionisis

The purpose of this MS Thesis is the analysis and characterization of graphene on substrate structures prepared at the Birck Nanotechnology Center-Purdue University/IBM Watson Research Center-N.Y., and characterized under low-field transport conditions. First, a literature survey is conducted, both in theoretical and experimental work on graphene transport phenomena, and the open issues are reported. Next, the theory of low-field transport in graphene is reviewed within a Landauer framework. Experimental results of back-gated graphene-on-substrate devices, prepared by the Appenzeller group, are then presented, followed by an extraction of an energy/temperature dependent backscattering mean free path as the main characterization parameter. A key conclusion is the critical role of contacts in two-probe measurements. In this framework, a non-self-consistent Non Equilibrium Green's Function method is employed for the calculation of the odd and even metal-graphene ballistic interfacial resistance. A good agreement with the relevant experimental work is observed.

Conformal piezoelectric systems for clinical and experimental characterization of soft tissue biomechanics

NASA Astrophysics Data System (ADS)

Dagdeviren, Canan; Shi, Yan; Joe, Pauline; Ghaffari, Roozbeh; Balooch, Guive; Usgaonkar, Karan; Gur, Onur; Tran, Phat L.; Crosby, Jessi R.; Meyer, Marcin; Su, Yewang; Chad Webb, R.; Tedesco, Andrew S.; Slepian, Marvin J.; Huang, Yonggang; Rogers, John A.

2015-07-01

Mechanical assessment of soft biological tissues and organs has broad relevance in clinical diagnosis and treatment of disease. Existing characterization methods are invasive, lack microscale spatial resolution, and are tailored only for specific regions of the body under quasi-static conditions. Here, we develop conformal and piezoelectric devices that enable in vivo measurements of soft tissue viscoelasticity in the near-surface regions of the epidermis. These systems achieve conformal contact with the underlying complex topography and texture of the targeted skin, as well as other organ surfaces, under both quasi-static and dynamic conditions. Experimental and theoretical characterization of the responses of piezoelectric actuator-sensor pairs laminated on a variety of soft biological tissues and organ systems in animal models provide information on the operation of the devices. Studies on human subjects establish the clinical significance of these devices for rapid and non-invasive characterization of skin mechanical properties.

Development of Si(1-x)Ge(x) technology for microwave sensing applications

NASA Technical Reports Server (NTRS)

Mena, Rafael A.; Taub, Susan R.; Alterovitz, Samuel A.; Young, Paul E.; Simons, Rainee N.; Rosenfeld, David

1993-01-01

The progress for the first year of the work done under the Director's Discretionary Fund (DDF) research project entitled, 'Development of Si(1-x)Ge(x) Technology for Microwave Sensing Applications.' This project includes basic material characterization studies of silicon-germanium (SiGe), device processing on both silicon (Si) and SiGe substrates, and microwave characterization of transmission lines on silicon substrates. The material characterization studies consisted of ellipsometric and magneto-transport measurements and theoretical calculations of the SiGe band-structure. The device fabrication efforts consisted of establishing SiGe device processing capabilities in the Lewis cleanroom. The characterization of microwave transmission lines included studying the losses of various coplanar transmission lines and the development of transitions on silicon. Each part of the project is discussed individually and the findings for each part are presented. Future directions are also discussed.

Quantitative electron density characterization of soft tissue substitute plastic materials using grating-based x-ray phase-contrast imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarapata, A.; Chabior, M.; Zanette, I.

2014-10-15

Many scientific research areas rely on accurate electron density characterization of various materials. For instance in X-ray optics and radiation therapy, there is a need for a fast and reliable technique to quantitatively characterize samples for electron density. We present how a precise measurement of electron density can be performed using an X-ray phase-contrast grating interferometer in a radiographic mode of a homogenous sample in a controlled geometry. A batch of various plastic materials was characterized quantitatively and compared with calculated results. We found that the measured electron densities closely match theoretical values. The technique yields comparable results between amore » monochromatic and a polychromatic X-ray source. Measured electron densities can be further used to design dedicated X-ray phase contrast phantoms and the additional information on small angle scattering should be taken into account in order to exclude unsuitable materials.« less

An Introduction to Distributions Using Weighted Dice

ERIC Educational Resources Information Center

Holland, Bart K.

2011-01-01

Distributions are the basis for an enormous amount of theoretical and applied work in statistics. While there are formal definitions of distributions and many formulas to characterize them, it is important that students at first get a clear introduction to this basic concept. For many of them, neither words nor formulas can match the power of a…

Flexoelectricity in Nanostructures: Theory, Nanofabrication and Characterization

DTIC Science & Technology

2017-09-13

public release; distribution is unlimited. Major Goals: The objective of this project is to investigate, theoretically and experimentally , the... experimental approach. Accomplishments: In this report, we investigated the thermal polarization effect where the temperature- dependent dielectric...through an analytical model, which was experimentally verified. Secondly, based on the existence of the converse flexoelectric effect in materials, BST

Analysis of rectangular resonant cavities in terahertz parallel-plate waveguides.

PubMed

Astley, Victoria; McCracken, Blake; Mendis, Rajind; Mittleman, Daniel M

2011-04-15

We describe an experimental and theoretical characterization of rectangular resonant cavities integrated into parallel-plate waveguides, using terahertz pulses. When the waveguide is excited with the lowest-order transverse-electric mode, these cavities exhibit resonances with narrow linewidths. Broadband transmission spectra are compared with the results of mode-matching calculations, for various cavity dimensions.

How Political Science Became Modern: Racial Thought and the Transformation of the Discipline, 1880-1930

ERIC Educational Resources Information Center

Blatt, Jessica

2009-01-01

This dissertation argues that changing ideas about race and engagement with race science were at the heart of a major transformation of political science in the 1920s, a transformation that I characterize as "becoming modern." This transformation was at once conceptual--visible in the basic categories and theoretical apparatus of the…

Perspectives on Child Abuse and Labour: Global Ethical Ideals Versus African Cultural Realities

ERIC Educational Resources Information Center

Ajayi, A. O.; Torimiro, D. O.

2004-01-01

This article focuses on the global and African postures on the issues of child abuse and child labour. The global ethical ideals of the issues are characterized within their various theoretical perspectives while the African cultural realities are explored through the use of focus group discussion sessions, which were organized in six rural…

All Shook Up: Sexuality of Mid- to Later Life Married Couples

ERIC Educational Resources Information Center

Lodge, Amy C.; Umberson, Debra

2012-01-01

The authors integrate theoretical work on the performance of gender with a life course perspective to frame an analysis of in-depth interviews with 17 long-term married couples. The findings indicated that couples' sexual experiences are characterized by change over time, yet that change is shaped by the intersection of gender and age. Midlife…

Lightweight high performance ceramic material

DOEpatents

Nunn, Stephen D [Knoxville, TN

2008-09-02

A sintered ceramic composition includes at least 50 wt. % boron carbide and at least 0.01 wt. % of at least one element selected from the group consisting of Y, La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy Ho, Er, Tm, Yb, and Lu, the sintered ceramic composition being characterized by a density of at least 90% of theoretical density.

Theory and Evidence of Switching Costs in the Market for College Textbooks

ERIC Educational Resources Information Center

McMahan, Chris

2013-01-01

This dissertation develops and estimates a model of switching costs in the market for college textbooks. First, in a theoretical setting, this paper characterizes the professor's adoption decision, which includes a trade-off between time and course quality. The professor faces a time cost when he switches textbooks. This switching cost leads…

The Characteristics of the Systems of Continuing Pedagogical Education in Great Britain, Canada and the USA

ERIC Educational Resources Information Center

Mukan, Nataliya; Myskiv, Iryna; Kravets, Svitlana

2016-01-01

In the article the systems of continuing pedagogical education in Great Britain, Canada and the USA have been characterized. The main objectives are defined as the theoretical analysis of scientific-pedagogical literature, which highlights different aspects of the problem under research; identification of the common and distinctive features of the…

Deep-subwavelength waveguiding via inhomogeneous second-harmonic generation.

PubMed

Roppo, Vito; Vincenti, Maria Antonietta; de Ceglia, Domenico; Scalora, Michael

2012-08-01

We theoretically investigate second-harmonic generation in extremely narrow, subwavelength semiconductor and dielectric waveguides. We discuss a guiding mechanism characterized by the inhibition of diffraction and the suppression of cutoff limits in the context of a light trapping phenomenon that sets in under conditions of general phase and group velocity mismatch between the fundamental and the generated harmonic.

The role of ferroelectric domain structure in second harmonic generation in random quadratic media.

PubMed

Roppo, Vito; Wang, W; Kalinowski, K; Kong, Y; Cojocaru, C; Trull, J; Vilaseca, R; Scalora, M; Krolikowski, W; Kivshar, Yu

2010-03-01

We study theoretically and numerically the second harmonic generation in a nonlinear crystal with random distribution of ferroelectric domains. We show that the specific features of disordered domain structure greatly affect the emission pattern of the generated harmonics. This phenomena can be used to characterize the degree of disorder in nonlinear photonic structures.

A Guide for the Perplexed: Scientific Educational Research, Methodolatry, and the Gold versus Platinum Standards

ERIC Educational Resources Information Center

Phillips, D. C.

2006-01-01

The paper opens by characterizing recent discourse about empirical educational research as the "new Babel"-critics, using different theoretical vocabularies and making different deep assumptions about the nature of social life, are failing to communicate with each other. After locating some of the critical positions on a left-right continuum, the…

Magnetometer Based on the Opto-Electronic Oscillator

NASA Technical Reports Server (NTRS)

Matsko, Andrey B.; Strekalov, Dmitry; Maleki, Lute

2005-01-01

We theoretically propose and discuss properties of two schemes of an all-optical self-oscillating magnetometer based on an opto-electronic oscillator stabilized with an atomic vapor cell. Proof of the principle DC magnetic field measurements characterized with 2 x 10(exp -7) G sensitivity and 1 - 1000 mG dynamic range in one of the schemes are demonstrated.

Information Theoretic Secret Key Generation: Structured Codes and Tree Packing

ERIC Educational Resources Information Center

Nitinawarat, Sirin

2010-01-01

This dissertation deals with a multiterminal source model for secret key generation by multiple network terminals with prior and privileged access to a set of correlated signals complemented by public discussion among themselves. Emphasis is placed on a characterization of secret key capacity, i.e., the largest rate of an achievable secret key,…

ADHD and Writing Learning Disabilities: Overlapping Disorders and Educational Implications

ERIC Educational Resources Information Center

Rodríguez, Celestino; Areces, Débora; García, Trinidad; Cueli, Marisol; Loew, Stephen J.; González-Castro, Paloma

2015-01-01

In this review, we discuss the historic evolution of ADHD research up until the present, and explain the actual theoretical models of writing in relation to ADHD and attention. Given the characterization of writing as a recursive process, and in order to show its relationship with attention disorders, examples of applicable writing models are also…

Topological states of condensed matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Jing; Zhang, Shou-Cheng

Topological states of quantum matter have been investigated intensively in recent years in materials science and condensed matter physics. The field developed explosively largely because of the precise theoretical predictions, well-controlled materials processing, and novel characterization techniques. In this Perspective, we review recent progress in topological insulators, the quantum anomalous Hall effect, chiral topological superconductors, helical topological superconductors and Weyl semimetals.

Qualitative Comparative Analysis, Necessary Conditions, and Limited Diversity: Some Problematic Consequences of Schneider and Wagemann's Enhanced Standard Analysis

ERIC Educational Resources Information Center

Cooper, Barry; Glaesser, Judith

2016-01-01

We discuss a recent development in the set theoretic analysis of data sets characterized by limited diversity. Ragin, in developing his Qualitative Comparative Analysis (QCA), developed a standard analysis that produces parsimonious, intermediate, and complex Boolean solutions of truth tables. Schneider and Wagemann argue this standard analysis…

Revisiting Data Related to the Age of Onset and Developmental Course of Female Conduct Problems

ERIC Educational Resources Information Center

Brennan, Lauretta M.; Shaw, Daniel S.

2013-01-01

Children who exhibit persistently elevated levels of conduct problems (CP) from early childhood, so-called early-starters, are known to be at increased risk for continued CP throughout middle childhood, adolescence, and adulthood. Theoretical and empirical work has focused on this subgroup of children characterized by similar risk factors, an…

Investigation of crystal growth in zero gravity environment and investigation of metallic whiskers

NASA Technical Reports Server (NTRS)

Davis, J. H.; Lal, R. B.; Walter, H. U.; Castle, J. G., Jr.

1972-01-01

Theoretical and experimental work reported relates to the effects of near-zero gravity on growths of crystals and metallic whiskers during Skylab and Apollo flight experiments. Studies on growth and characterization of candidate materials for flight experiments cover indium-bismuth compounds, bismuth single crystals, gallium arsenide films and single crystals, and cadmium whiskers.

Mathematical Tasks and the Student: Navigating "Tensions of Intentions" between Designers, Teachers, and Students

ERIC Educational Resources Information Center

Johnson, Heather Lynn; Coles, Alf; Clarke, David

2017-01-01

We articulate a student perspective on task design in mathematics education, foregrounding a dynamic relationship between intentions of task designers, teachers, and students. First, we characterize a student perspective on task design. Second, we provide theoretical perspectives that we use as tools to account for different facets of task design…

Topological states of condensed matter

DOE PAGES

Wang, Jing; Zhang, Shou-Cheng

2017-10-25

Topological states of quantum matter have been investigated intensively in recent years in materials science and condensed matter physics. The field developed explosively largely because of the precise theoretical predictions, well-controlled materials processing, and novel characterization techniques. In this Perspective, we review recent progress in topological insulators, the quantum anomalous Hall effect, chiral topological superconductors, helical topological superconductors and Weyl semimetals.

The decade 1989-1998 in Spanish psychology: an analysis of research in personality, assessment, and psychological treatment (clinical and health psychology).

PubMed

Sanz, J

2001-11-01

The aim of this study is to analyze Spanish research published between 1989 and 1998 in clinical psychology and its most directly related psychological disciplines: personality psychology, psychopathology, differential psychology, health psychology, and psychological assessment. A search was performed in the various databases of the works published in that decade by Spanish university professors who investigate in these areas. Their localization was verified by direct correspondence with the professors, to whom was also sent a questionnaire to evaluate their research field and preferred theoretical approach. The 2,079 works located allowed me to identify 85 different research trends. These research trends are characterized by the predominance of applied studies over basic studies, of empirical research over theoretical research, and of the cognitive-behavioral approach over the rest of the theoretical orientations. In addition, various bibliometrical indicators of production, dissemination, and impact were calculated. They revealed that productivity and dissemination of Spanish research in these areas grew considerably during this 1989-98 period.

OCT Amplitude and Speckle Statistics of Discrete Random Media.

PubMed

Almasian, Mitra; van Leeuwen, Ton G; Faber, Dirk J

2017-11-01

Speckle, amplitude fluctuations in optical coherence tomography (OCT) images, contains information on sub-resolution structural properties of the imaged sample. Speckle statistics could therefore be utilized in the characterization of biological tissues. However, a rigorous theoretical framework relating OCT speckle statistics to structural tissue properties has yet to be developed. As a first step, we present a theoretical description of OCT speckle, relating the OCT amplitude variance to size and organization for samples of discrete random media (DRM). Starting the calculations from the size and organization of the scattering particles, we analytically find expressions for the OCT amplitude mean, amplitude variance, the backscattering coefficient and the scattering coefficient. We assume fully developed speckle and verify the validity of this assumption by experiments on controlled samples of silica microspheres suspended in water. We show that the OCT amplitude variance is sensitive to sub-resolution changes in size and organization of the scattering particles. Experimentally determined and theoretically calculated optical properties are compared and in good agreement.

Impact of stoichiometry and disorder on the electronic structure of the PbBi2Te4 -xSex topological insulator

NASA Astrophysics Data System (ADS)

Shvets, I. A.; Klimovskikh, I. I.; Aliev, Z. S.; Babanly, M. B.; Sánchez-Barriga, J.; Krivenkov, M.; Shikin, A. M.; Chulkov, E. V.

2017-12-01

Detailed comparative theoretical and experimental study of electronic properties and spin structure was carried out for a series of Pb-based quaternary compounds PbBi2Te4 -xSex . For all values of x , these compounds are theoretically predicted to be topological insulators, possessing at high Se content a remarkably large band gap and a Dirac point isolated from bulk states. Using spin- and angle-resolved photoemission spectroscopy, it was shown that the PbBi2Te2Se2 and PbBi2Te1.4Se2.6 compounds are characterized by well-defined spin-polarized topological surface state in the bulk gap. To define the probable distribution of atoms over the atomic sites for these samples, we performed ab initio calculations in ordered and disordered configurations of the unit cell. We found that theoretical calculations better reproduce photoemission data when Te atoms are placed in the outermost layers of the septuple layer block.

Theoretical and Experimental Photoelectron Spectroscopy Characterization of the Ground State of Thymine Cation.

PubMed

Majdi, Youssef; Hochlaf, Majdi; Pan, Yi; Lau, Kai-Chung; Poisson, Lionel; Garcia, Gustavo A; Nahon, Laurent; Al-Mogren, Muneerah Mogren; Schwell, Martin

2015-06-11

We report on the vibronic structure of the ground state X̃(2)A″ of the thymine cation, which has been measured using a threshold photoelectron photoion coincidence technique and vacuum ultraviolet synchrotron radiation. The threshold photoelectron spectrum, recorded over ∼0.7 eV above the ionization potential (i.e., covering the whole ground state of the cation) shows rich vibrational structure that has been assigned with the help of calculated anharmonic modes of the ground electronic cation state at the PBE0/aug-cc-pVDZ level of theory. The adiabatic ionization energy has been experimentally determined as AIE = 8.913 ± 0.005 eV, in very good agreement with previous high resolution results. The corresponding theoretical value of AIE = 8.917 eV has been calculated in this work with the explicitly correlated method/basis set (R)CCSD(T)-F12/cc-pVTZ-F12, which validates the theoretical approach and benchmarks its accuracy for future studies of medium-sized biological molecules.

Security Analysis of Selected AMI Failure Scenarios Using Agent Based Game Theoretic Simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abercrombie, Robert K; Schlicher, Bob G; Sheldon, Frederick T

Information security analysis can be performed using game theory implemented in dynamic Agent Based Game Theoretic (ABGT) simulations. Such simulations can be verified with the results from game theory analysis and further used to explore larger scale, real world scenarios involving multiple attackers, defenders, and information assets. We concentrated our analysis on the Advanced Metering Infrastructure (AMI) functional domain which the National Electric Sector Cyber security Organization Resource (NESCOR) working group has currently documented 29 failure scenarios. The strategy for the game was developed by analyzing five electric sector representative failure scenarios contained in the AMI functional domain. From thesemore » five selected scenarios, we characterize them into three specific threat categories affecting confidentiality, integrity and availability (CIA). The analysis using our ABGT simulation demonstrates how to model the AMI functional domain using a set of rationalized game theoretic rules decomposed from the failure scenarios in terms of how those scenarios might impact the AMI network with respect to CIA.« less

Measuring neuronal avalanches in disordered systems with absorbing states

NASA Astrophysics Data System (ADS)

Girardi-Schappo, M.; Tragtenberg, M. H. R.

2018-04-01

Power-law-shaped avalanche-size distributions are widely used to probe for critical behavior in many different systems, particularly in neural networks. The definition of avalanche is ambiguous. Usually, theoretical avalanches are defined as the activity between a stimulus and the relaxation to an inactive absorbing state. On the other hand, experimental neuronal avalanches are defined by the activity between consecutive silent states. We claim that the latter definition may be extended to some theoretical models to characterize their power-law avalanches and critical behavior. We study a system in which the separation of driving and relaxation time scales emerges from its structure. We apply both definitions of avalanche to our model. Both yield power-law-distributed avalanches that scale with system size in the critical point as expected. Nevertheless, we find restricted power-law-distributed avalanches outside of the critical region within the experimental procedure, which is not expected by the standard theoretical definition. We remark that these results are dependent on the model details.

Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X = F, Cl, Br, I) series of molecules

NASA Astrophysics Data System (ADS)

Galván, Jorge E.; Gil, Diego M.; Lanús, Hernán E.; Altabef, Aida Ben

2015-02-01

The fourth member of the series of compounds of the type POX3 with X = I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X = F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X = F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO-LUMO analysis.

Polarimetric scattering behavior of materials at terahertz frequencies

NASA Astrophysics Data System (ADS)

DiGiovanni, David Anthony

Terahertz spectroscopic techniques have long been used to characterize the electromagnetic behavior of materials for use in radar, astronomy, and remote sensing applications. Spectroscopic information is valuable, but additional information about materials is present in the polarization of the scattered radiation. This thesis has investigated the polarimetric scattering behavior of various rough dielectric and metallic materials from 100 GHz to 1.55 THz. Common building materials and terrain, such as sand, gravel, soil, concrete, and roofing shingles, were studied. In order to obtain a better understanding of basic rough surface scattering phenomenology in this region of the spectrum, roughened metal and plastic samples were studied as well. The scattering behavior of these materials was studied as a function of incident angle, roughness, frequency, and polarization. Theoretical scattering models were used to compare measured results to theoretical predictions. Good agreement was observed between scattering measurements and theoretical predictions based on the small perturbation theory for the roughened metal surfaces. However, a substantial disagreement was observed for the rough dielectric surfaces and is discussed.

Experimental and Computational Studies of Cortical Neural Network Properties Through Signal Processing

NASA Astrophysics Data System (ADS)

Clawson, Wesley Patrick

Previous studies, both theoretical and experimental, of network level dynamics in the cerebral cortex show evidence for a statistical phenomenon called criticality; a phenomenon originally studied in the context of phase transitions in physical systems and that is associated with favorable information processing in the context of the brain. The focus of this thesis is to expand upon past results with new experimentation and modeling to show a relationship between criticality and the ability to detect and discriminate sensory input. A line of theoretical work predicts maximal sensory discrimination as a functional benefit of criticality, which can then be characterized using mutual information between sensory input, visual stimulus, and neural response,. The primary finding of our experiments in the visual cortex in turtles and neuronal network modeling confirms this theoretical prediction. We show that sensory discrimination is maximized when visual cortex operates near criticality. In addition to presenting this primary finding in detail, this thesis will also address our preliminary results on change-point-detection in experimentally measured cortical dynamics.

Biochar enables anaerobic digestion of aqueous phase from intermediate pyrolysis of biomass.

PubMed

Torri, Cristian; Fabbri, Daniele

2014-11-01

Intermediate pyrolysis produces a two-phase liquid whose aqueous phase is characterized by low heating value and high water content (aqueous pyrolysis liquid, APL). Anaerobic digestion can be the straightest way to produce a fuel (methane) from this material. Batch tests showed poor performance in anaerobic digestion of APL, which underlined the inhibition of biological process. Nutrient supplementation was ineffective, whereas biochar addition increased yield of methane (60±15% of theoretical) with respect to pure APL (34±6% of theoretical) and improved the reaction rate. On the basis of batch results, a semi-continuous biomethanation test was set up, by adding an increasingly amount of APL in a 30ml reactor preloaded with biochar (0.8gml(-1)). With a daily input of 5gd(-1)l(-1) of APL (corresponding to overall amount of 0.1kgl(-1) added before the end of the study) the yield of methane was 65±5% of the theoretical. Copyright © 2014 Elsevier Ltd. All rights reserved.

Perceptual awareness and its neural basis: bridging experimental and theoretical paradigms

PubMed Central

Raffone, Antonino; Srinivasan, Narayanan; van Leeuwen, Cees

2014-01-01

Understanding consciousness is a major scientific challenge of our times, and perceptual awareness is an integral part of that challenge. This Theme Issue aims to provide a timely focus on crucial insights from leading scientists on perceptual awareness and its neural basis. The issue refers to key research questions and findings in perceptual awareness research and aims to be a catalyst for further research, by bringing together the state-of-the-art. It shows how bridges are being built between empirical and theoretical research and proposes new directions for the study of multisensory awareness and the role of the states of the body therein. In this introduction, we highlight crucial problems that have characterized the development of the study of perceptual awareness. We then provide an overview of major experimental and theoretical paradigms related to perceptual awareness and its neural basis. Finally, we present an overview of the Theme Issue, with reference to the contributed articles and their relationships. PMID:24639576

Predominant information quality scheme for the essential amino acids: an information-theoretical analysis.

PubMed

Esquivel, Rodolfo O; Molina-Espíritu, Moyocoyani; López-Rosa, Sheila; Soriano-Correa, Catalina; Barrientos-Salcedo, Carolina; Kohout, Miroslav; Dehesa, Jesús S

2015-08-24

In this work we undertake a pioneer information-theoretical analysis of 18 selected amino acids extracted from a natural protein, bacteriorhodopsin (1C3W). The conformational structures of each amino acid are analyzed by use of various quantum chemistry methodologies at high levels of theory: HF, M062X and CISD(Full). The Shannon entropy, Fisher information and disequilibrium are determined to grasp the spatial spreading features of delocalizability, order and uniformity of the optimized structures. These three entropic measures uniquely characterize all amino acids through a predominant information-theoretic quality scheme (PIQS), which gathers all chemical families by means of three major spreading features: delocalization, narrowness and uniformity. This scheme recognizes four major chemical families: aliphatic (delocalized), aromatic (delocalized), electro-attractive (narrowed) and tiny (uniform). All chemical families recognized by the existing energy-based classifications are embraced by this entropic scheme. Finally, novel chemical patterns are shown in the information planes associated with the PIQS entropic measures. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Rationality and self-interest as economic-exchange strategy in borderline personality disorder: Game theory, social preferences, and interpersonal behavior.

PubMed

Jeung, Haang; Schwieren, Christiane; Herpertz, Sabine C

2016-12-01

Borderline Personality Disorder (BPD) is characterized by severe and persistent impairments in interpersonal functioning. Given the complexity of social interactions, studying the interactive behavior of BPD patients is challenging. One way to implement both tight experimental control and realistic, externally valid settings is to use game-theoretical experiments. This review discusses findings from economic exchange studies in BPD against the background of game-theoretical literature. BPD patients do not seem to derive utility from mutual cooperation with others and appear not to "forgive" a partner's unfairness. By pursuing a strategy of negative reciprocity, BPD patients seem to act mostly "rationally" and in their own self-interest. Their "grim trigger strategy" resembles the theoretical ideal of the rational and self-interested agent homo economicus. Finally, we summarize how research findings from economics and clinical psychiatry may be mutually enriching and propose new research ideas in this fascinating field. Copyright © 2016 Elsevier Ltd. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mukul M. Sharma; Steven L. Bryant; Carlos Torres-Verdin

The petrophysical properties of rocks, particularly their relative permeability and wettability, strongly influence the efficiency and the time-scale of all hydrocarbon recovery processes. However, the quantitative relationships needed to account for the influence of wettability and pore structure on multi-phase flow are not yet available, largely due to the complexity of the phenomena controlling wettability and the difficulty of characterizing rock properties at the relevant length scales. This project brings together several advanced technologies to characterize pore structure and wettability. Grain-scale models are developed that help to better interpret the electric and dielectric response of rocks. These studies allow themore » computation of realistic configurations of two immiscible fluids as a function of wettability and geologic characteristics. These fluid configurations form a basis for predicting and explaining macroscopic behavior, including the relationship between relative permeability, wettability and laboratory and wireline log measurements of NMR and dielectric response. Dielectric and NMR measurements have been made show that the response of the rocks depends on the wetting and flow properties of the rock. The theoretical models can be used for a better interpretation and inversion of standard well logs to obtain accurate and reliable estimates of fluid saturation and of their producibility. The ultimate benefit of this combined theoretical/empirical approach for reservoir characterization is that rather than reproducing the behavior of any particular sample or set of samples, it can explain and predict trends in behavior that can be applied at a range of length scales, including correlation with wireline logs, seismic, and geologic units and strata. This approach can substantially enhance wireline log interpretation for reservoir characterization and provide better descriptions, at several scales, of crucial reservoir flow properties that govern oil recovery.« less

Spectroscopic characteristic (FT-IR, 1H, 13C NMR and UV-Vis) and theoretical calculations (MEP, DOS, HOMO-LUMO, PES, NBO analysis and keto-enol tautomerism) of new tetradentate N,N‧-bis(4-hydroxysalicylidene)-1,4-phenylenediamine ligand as chelating agent for the synthesis of dinuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes

NASA Astrophysics Data System (ADS)

Rajaei, Iman; Mirsattari, Seyed Nezamoddin

2018-07-01

The synthesis and characterization of a novel symmetrical Schiff base ligand N,Nʹ-bis(4-hydroxysalicylidene)-1,4-phenylenediamine (BHSP) was presented in this study and characterized by FT-IR, NMR (1H and 13C) and UV-Vis spectroscopy experimentally and theoretically. Also a series of binuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes of BHSP ligand have been synthesized by conventional sequential route in 1:1 equivalent of L:M ratio and characterized by routine physicochemical characterizations. The molecular geometry and vibrational frequencies of the BHSP in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-31G(d,p) and 6-31++G(d,p) basis sets. To study different conformations of the molecule, potential energy surface (PES) scan investigations were performed. The energetic behavior of the ligand compound (BHSP) in solvent media has been examined using B3LYP method with the 6-31G(d,p) and 6-31++G(d,p) basis sets by applying the polarized continuum model (PCM). In addition, DFT calculations of the BHSP ligand, molecular electrostatic potential (MEP), contour map, natural bond orbital (NBO) analysis, frontier molecular orbitals (FMO) analysis, NMR analysis and TD-DFT calculations were conducted. The calculated properties are in agreement with the available experimental data and closely related molecule BSP. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters.

Automating Network Node Behavior Characterization by Mining Communication Patterns

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carroll, Thomas E.; Chikkagoudar, Satish; Arthur-Durett, Kristine M.

Enterprise networks of scale are complex, dynamic computing environments that respond to evolv- ing business objectives and requirements. Characteriz- ing system behaviors in these environments is essential for network management and cyber security operations. Characterization of system’s communication is typical and is supported using network flow information (NetFlow). Related work has characterized behavior using theoretical graph metrics; results are often difficult to interpret by enterprise staff. We propose a different approach, where flow information is mapped to sets of tags that contextualize the data in terms of network principals and enterprise concepts. Frequent patterns are then extracted and are expressedmore » as behaviors. Behaviors can be com- pared, identifying systems expressing similar behaviors. We evaluate the approach using flow information collected by a third party.« less

Ten Deg Off-Axis Test for Shear Properties in Fiber Composites

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Sinclair, J. H.

1977-01-01

A combined theoretical and experimental investigation was conducted to assess the suitability of the 10 deg off-axis tensile test specimen for the intralaminar shear characterization of unidirectional composites. Composite mechanics, a combined-stress failure criterion, and a finite variation across the specimen width and the relative stress and strain magnitudes at the 10 deg plane. Strain gages were used to measure the strain variation across the specimen width at specimen midlength and near the end tabs. Specimens from Mod-I/epoxy, T-300/epoxy, and S-glass/epoxy were used in the experimental program. It was found that the 10 deg off-axis tensile test specimen is suitable for intralaminar shear characterization, and it is recommended that it should be considered as a possible standard test specimen for such a characterization.

Structural characterization, spectroscopic signatures, nonlinear optical response, and antioxidant property of 4-benzyloxybenzaldehyde and its binding activity with microtubule-associated tau protein

NASA Astrophysics Data System (ADS)

Anbu, V.; Vijayalakshmi, K. A.; Karthick, T.; Tandon, Poonam; Narayana, B.

2017-09-01

In the proposed work, the non-linear optical response, spectroscopic signature and binding activity of 4-Benzyloxybenzaldehyde (4BB) has been investigated. In order to find the vibrational contribution of functional groups in mixed or coupled modes in the experimental FT-IR and FT-Raman spectra, the potential energy distribution (PED) based on the internal coordinates have been computed. Since the molecule exists in the form of dimer in solid state, the electronic structure of dimer has been proposed in order to explain the intermolecular hydrogen bonding interactions via aldehyde group. The experimental and simulated powder X-ray diffraction data was compared and the miller indices which define the crystallographic planes in the crystal lattices were identified. Optical transmittance and absorbance measurement were taken at ambient temperature in order to investigate the transparency and optical band gap. For screening the material for nonlinear applications, theoretical second order hyperpolarizability studies were performed and compared with the standard reference urea. To validate the theoretical results, powder second harmonic generation (SHG) studies were carried out using Kurtz and Perry technique. The results show that the molecule studied in this work exhibit considerable non-linear optical (NLO) response. In addition to the characterization and NLO studies, we also claimed based on the experimental and theoretical data that the molecule shows antioxidant property and inhibition capability. Since the title molecule shows significant binding with Tau protein that helps to stabilize microtubules in the nervous system, the molecular docking investigation was performed to find the inhibition constant, binding affinity and active binding residues.

Experimental characterization of wingtip vortices in the near field using smoke flow visualizations

NASA Astrophysics Data System (ADS)

Serrano-Aguilera, J. J.; García-Ortiz, J. Hermenegildo; Gallardo-Claros, A.; Parras, L.; del Pino, C.

2016-08-01

In order to predict the axial development of the wingtip vortices strength, an accurate theoretical model is required. Several experimental techniques have been used to that end, e.g. PIV or hot-wire anemometry, but they imply a significant cost and effort. For this reason, we have performed experiments using the smoke-wire technique to visualize smoke streaks in six planes perpendicular to the main stream flow direction. Using this visualization technique, we obtained quantitative information regarding the vortex velocity field by means of Batchelor's model for two chord-based Reynolds numbers, Re_c=3.33× 10^4 and 10^5. Therefore, this theoretical vortex model has been introduced in the integration of ordinary differential equations which describe the temporal evolution of streak lines as function of two parameters: the swirl number, S, and the virtual axial origin, overline{z_0}. We have applied two different procedures to minimize the distance between experimental and theoretical flow patterns: individual curve fitting at six different control planes in the streamwise direction and the global curve fitting which corresponds to all the control planes simultaneously. Both sets of results have been compared with those provided by del Pino et al. (Phys Fluids 23(013):602, 2011b. doi: 10.1063/1.3537791), finding good agreement. Finally, we have observed a weak influence of the Reynolds number on the values S and overline{z_0} at low-to-moderate Re_c. This experimental technique is proposed as a low cost alternative to characterize wingtip vortices based on flow visualizations.

A New Analysis of Resting State Connectivity and Graph Theory Reveals Distinctive Short-Term Modulations due to Whisker Stimulation in Rats.

PubMed

Kreitz, Silke; de Celis Alonso, Benito; Uder, Michael; Hess, Andreas

2018-01-01

Resting state (RS) connectivity has been increasingly studied in healthy and diseased brains in humans and animals. This paper presents a new method to analyze RS data from fMRI that combines multiple seed correlation analysis with graph-theory (MSRA). We characterize and evaluate this new method in relation to two other graph-theoretical methods and ICA. The graph-theoretical methods calculate cross-correlations of regional average time-courses, one using seed regions of the same size (SRCC) and the other using whole brain structure regions (RCCA). We evaluated the reproducibility, power, and capacity of these methods to characterize short-term RS modulation to unilateral physiological whisker stimulation in rats. Graph-theoretical networks found with the MSRA approach were highly reproducible, and their communities showed large overlaps with ICA components. Additionally, MSRA was the only one of all tested methods that had the power to detect significant RS modulations induced by whisker stimulation that are controlled by family-wise error rate (FWE). Compared to the reduced resting state network connectivity during task performance, these modulations implied decreased connectivity strength in the bilateral sensorimotor and entorhinal cortex. Additionally, the contralateral ventromedial thalamus (part of the barrel field related lemniscal pathway) and the hypothalamus showed reduced connectivity. Enhanced connectivity was observed in the amygdala, especially the contralateral basolateral amygdala (involved in emotional learning processes). In conclusion, MSRA is a powerful analytical approach that can reliably detect tiny modulations of RS connectivity. It shows a great promise as a method for studying RS dynamics in healthy and pathological conditions.

A New Analysis of Resting State Connectivity and Graph Theory Reveals Distinctive Short-Term Modulations due to Whisker Stimulation in Rats

PubMed Central

Kreitz, Silke; de Celis Alonso, Benito; Uder, Michael; Hess, Andreas

2018-01-01

Resting state (RS) connectivity has been increasingly studied in healthy and diseased brains in humans and animals. This paper presents a new method to analyze RS data from fMRI that combines multiple seed correlation analysis with graph-theory (MSRA). We characterize and evaluate this new method in relation to two other graph-theoretical methods and ICA. The graph-theoretical methods calculate cross-correlations of regional average time-courses, one using seed regions of the same size (SRCC) and the other using whole brain structure regions (RCCA). We evaluated the reproducibility, power, and capacity of these methods to characterize short-term RS modulation to unilateral physiological whisker stimulation in rats. Graph-theoretical networks found with the MSRA approach were highly reproducible, and their communities showed large overlaps with ICA components. Additionally, MSRA was the only one of all tested methods that had the power to detect significant RS modulations induced by whisker stimulation that are controlled by family-wise error rate (FWE). Compared to the reduced resting state network connectivity during task performance, these modulations implied decreased connectivity strength in the bilateral sensorimotor and entorhinal cortex. Additionally, the contralateral ventromedial thalamus (part of the barrel field related lemniscal pathway) and the hypothalamus showed reduced connectivity. Enhanced connectivity was observed in the amygdala, especially the contralateral basolateral amygdala (involved in emotional learning processes). In conclusion, MSRA is a powerful analytical approach that can reliably detect tiny modulations of RS connectivity. It shows a great promise as a method for studying RS dynamics in healthy and pathological conditions. PMID:29875622

A biphasic approach for the study of lift generation in soft porous media

NASA Astrophysics Data System (ADS)

Wu, Qianhong; Santhanam, Sridhar; Nathan, Rungun; Wang, Qiuyun

2017-04-01

Lift generation in highly compressible porous media under rapid compression continues to be an important topic in porous media flow. Although significant progress has been made, how to model different lifting forces during the compression process remains unclear. This is mainly because the input parameters of the existing theoretical studies, including the Darcy permeability of the porous media and the viscous damping coefficient of its solid phase, were manually adjusted so as to match the experimental data. In the current paper, we report a biphasic approach to experimentally and theoretically treat this limitation. Synthetic fibrous porous materials, whose permeability were precisely measured, were subsequently exposed to sudden impacts using a porous-walled cylinder-piston apparatus. The obtained time-dependent compression of the porous media, along with the permeability data, was applied in two different theoretical models to predict the pore pressure generation, a plug flow model and a consolidation model [Q. Wu et al., J. Fluid Mech. 542, 281 (2005a)]. Comparison between the theory and the experiments on the pore pressure distribution proved the validity of the consolidation model. Furthermore, a viscoelastic model, containing a nonlinear spring in conjunction with a linear viscoelastic generalized Maxwell mechanical module, was developed to characterize the solid phase lifting force. The model matched the experimental data very well. The paper presented herein, as one of the series studies on this topic, provides an important biphasic approach to characterize different forces that contribute to the lift generation in a soft porous medium under rapid compression.

Iridescence in the neck feathers of domestic pigeons

NASA Astrophysics Data System (ADS)

Yin, Haiwei; Shi, Lei; Sha, Jing; Li, Yizhou; Qin, Youhua; Dong, Biqin; Meyer, Serge; Liu, Xiaohan; Zhao, Li; Zi, Jian

2006-11-01

We conducted structural characterizations, reflection measurements, and theoretical simulations on the iridescent green and purple neck feathers of domestic pigeons (Columba livia domestica). We found that both green and purple barbules are composed of an outer keratin cortex layer surrounding a medullary layer. The thickness of the keratin cortex layer shows a distinct difference between green and purple barbules. Green barbules vary colors from green to purple with the observing angle changed from normal to oblique, while purple barbules from purple to green in an opposite way. Both the experimental and theoretical results suggest that structural colors in green and purple neck feathers should originate from the interference in the top keratin cortex layer, while the structure beyond acts as a poor mirror.

Mixed phase clouds: observations and theoretical advances (overview)

NASA Astrophysics Data System (ADS)

Korolev, Alexei

2013-04-01

Mixed phase clouds play important role in precipitation formation and radiation budget of the Earth. The microphysical measurements in mixed phase clouds are notoriously difficult due to many technical challenges. The airborne instrumentation for characterization of the microstructure of mixed phase clouds is discussed. The results multiyear airborne observations and measurements of frequency of occurrence of mixed phase, characteristic spatial scales, humidity in mixed phase and ice clouds are presented. A theoretical framework describing the thermodynamics and phase transformation of a three phase component system consisting of ice particles, liquid droplets and water vapor is discussed. It is shown that the Wegener-Bergeron-Findeisen process plays different role in clouds with different dynamics. The problem of maintenance and longevity of mixed phase clouds is discussed.

Spectroscopic Studies of Pre-Biotic Carbon Chemistry

NASA Technical Reports Server (NTRS)

Blake, Geoffrey A.

2002-01-01

As described in the original proposal and in our progress reports, research in the Blake group supported by the Exobiology program seeks to understand the pre-biotic chemistry of carbon along with that of other first- and second-row elements from the earliest stages of star formation through the development of planetary systems. The major tool used is spectroscopy, and the program has observational, laboratory, and theoretical components. The observational and theoretical programs are concerned primarily with a quantitative assessment of the chemical budgets of the biogenic elements in star-forming molecular cloud cores, while the laboratory work is focused on the complex species that characterize the prebiotic chemistry of carbon. We outline below our results over the past two years acquired, in part, with Exobiology support.

[Dynamic psychology and psychoanalysis in Giovanni Jervis' thought].

PubMed

Dazzi, Nino

2012-01-01

As against the background of an unconditioned reception of Darwinian theory and its developments, mainly in the field of ethology, a reflection deploys itself on complex theoretical themes, such as identity, consciousness and motivation. This leads Jervis to deal not only and not as much with psychoanalysis, as with a broader theoretical framework, labelled as "dynamic psychology". Contributions from different fields of contemporary psychological knowledge, particularly from cognitive sciences, personality and social psychology and developmental observations converge into this new framework. A proposal is made that is characterized by a peculiar critical sensitivity and is open to future developments. It is in this new light that Jervis was able to carry out a retrospective recognition of the century of Psychoanalysis.

Data characterizing tensile behavior of cenosphere/HDPE syntactic foam.

PubMed

Kumar, B R Bharath; Doddamani, Mrityunjay; Zeltmann, Steven E; Gupta, Nikhil; Ramakrishna, Seeram

2016-03-01

The data set presented is related to the tensile behavior of cenosphere reinforced high density polyethylene syntactic foam composites "Processing of cenosphere/HDPE syntactic foams using an industrial scale polymer injection molding machine" (Bharath et al., 2016) [1]. The focus of the work is on determining the feasibility of using an industrial scale polymer injection molding (PIM) machine for fabricating syntactic foams. The fabricated syntactic foams are investigated for microstructure and tensile properties. The data presented in this article is related to optimization of the PIM process for syntactic foam manufacture, equations and procedures to develop theoretical estimates for properties of cenospheres, and microstructure of syntactic foams before and after failure. Included dataset contains values obtained from the theoretical model.

Experimental validation of ultra-thin metalenses for N-beam emissions based on transformation optics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Kuang, E-mail: zhangkuang@hit.edu.cn; State Key Laboratory of Millimeter Waves, Nanjing 210096; Ding, Xumin

2016-02-01

A general design of metalenses for N-beam emissions is proposed based on transformation optics. A linear mapping function is adopted to achieve the homogeneous characterization of the transforming medium, which is therefore easy to be achieved compared with previous designs limited by inhomogeneity based on transformation optics. To verify the theoretical design, a four-beam antenna constructed with ultrathin, homogenous, and uniaxial anisotropic metalens is designed, fabricated, and measured. It is shown that the realized gain of the four-beam antenna is increased by 6 dB compared with the single dipole source, while working frequency and relative bandwidth are kept unchanged. The measuredmore » far-field pattern verifies theoretical design procedure.« less

Computational models of neuromodulation.

PubMed

Fellous, J M; Linster, C

1998-05-15

Computational modeling of neural substrates provides an excellent theoretical framework for the understanding of the computational roles of neuromodulation. In this review, we illustrate, with a large number of modeling studies, the specific computations performed by neuromodulation in the context of various neural models of invertebrate and vertebrate preparations. We base our characterization of neuromodulations on their computational and functional roles rather than on anatomical or chemical criteria. We review the main framework in which neuromodulation has been studied theoretically (central pattern generation and oscillations, sensory processing, memory and information integration). Finally, we present a detailed mathematical overview of how neuromodulation has been implemented at the single cell and network levels in modeling studies. Overall, neuromodulation is found to increase and control computational complexity.

Data characterizing tensile behavior of cenosphere/HDPE syntactic foam

PubMed Central

Kumar, B.R. Bharath; Doddamani, Mrityunjay; Zeltmann, Steven E.; Gupta, Nikhil; Ramakrishna, Seeram

2016-01-01

The data set presented is related to the tensile behavior of cenosphere reinforced high density polyethylene syntactic foam composites “Processing of cenosphere/HDPE syntactic foams using an industrial scale polymer injection molding machine” (Bharath et al., 2016) [1]. The focus of the work is on determining the feasibility of using an industrial scale polymer injection molding (PIM) machine for fabricating syntactic foams. The fabricated syntactic foams are investigated for microstructure and tensile properties. The data presented in this article is related to optimization of the PIM process for syntactic foam manufacture, equations and procedures to develop theoretical estimates for properties of cenospheres, and microstructure of syntactic foams before and after failure. Included dataset contains values obtained from the theoretical model. PMID:26937472

Binaphthyl-containing Schiff base complexes with carboxyl groups for dye sensitized solar cell: An experimental and theoretical study

NASA Astrophysics Data System (ADS)

Tsaturyan, Arshak; Machida, Yosuke; Akitsu, Takashiro; Gozhikova, Inna; Shcherbakov, Igor

2018-06-01

We report on synthesis and characterization of binaphthyl containing Schiff base Ni(II), Cu(II), and Zn(II) complexes as promising photosensitizers for dye-sensitized solar cells (DSSC). Based on theoretical and experimental data, the possibility of their application in DSSC was confirmed. To our knowledge, we find dye performance of complex is steric and rigid structure widely spread to efficiency. The spatial and electronic structures of the complexes were studied by means of the quantum chemical modeling using DFT and TD-DFT approaches. The adsorption energies of the complexes on TiO2 cluster were calculated and appeared to be very close in value. The Zn(II) complex has the biggest value of molar extinction.

Direction-dependent secondary bonds and their stepwise melting in a uracil-based molecular crystal studied by infrared spectroscopy and theoretical modeling

NASA Astrophysics Data System (ADS)

Szekrényes, Zsolt; Nagy, Péter R.; Tarczay, György; Maggini, Laura; Bonifazi, Davide; Kamarás, Katalin

2018-01-01

Three types of supramolecular interactions are identified in the three crystallographic directions in crystals of 1,4-bis[(1-hexylurac-6-yl) ethynyl]benzene, a uracil-based molecule with a linear backbone. These three interactions, characterized by their strongest component, are: intermolecular double H-bonds along the molecular axis, London dispersion interaction of hexyl chains connecting these linear assemblies, and π - π stacking of the aromatic rings perpendicular to the molecular planes. On heating, two transitions happen, disordering of hexyl chains at 473 K, followed by H-bond melting at 534 K. The nature of the bonds and transitions was established by matrix-isolation and temperature-dependent infrared spectroscopy and supported by theoretical computations.

Modeling and empirical characterization of the polarization response of off-plane reflection gratings.

PubMed

Marlowe, Hannah; McEntaffer, Randall L; Tutt, James H; DeRoo, Casey T; Miles, Drew M; Goray, Leonid I; Soltwisch, Victor; Scholze, Frank; Herrero, Analia Fernandez; Laubis, Christian

2016-07-20

Off-plane reflection gratings were previously predicted to have different efficiencies when the incident light is polarized in the transverse-magnetic (TM) versus transverse-electric (TE) orientations with respect to the grating grooves. However, more recent theoretical calculations which rigorously account for finitely conducting, rather than perfectly conducting, grating materials no longer predict significant polarization sensitivity. We present the first empirical results for radially ruled, laminar groove profile gratings in the off-plane mount, which demonstrate no difference in TM versus TE efficiency across our entire 300-1500 eV bandpass. These measurements together with the recent theoretical results confirm that grazing incidence off-plane reflection gratings using real, not perfectly conducting, materials are not polarization sensitive.

Theoretical studies of system performance and adaptive optics design parameters

NASA Astrophysics Data System (ADS)

Tyson, Robert K.

1990-08-01

The ultimate performance of an adaptive optics (AO) system can be sensitive to specific design parameters of individual components. The type and configuration of a wavefront sensor or the shape of individual deformable mirror actuator influence functions can have a profound effect on the correctability of the AO system. This paper will discuss the results of a theoretical study which employed both closed form analytic solutions and computer models. A parametric analysis of wavefront sensor characteristics, noise, and subaperture geometry are independently evaluated against system response to an aberrated wave characteristic of atmospheric turbulence. Similarly, the shape and extent of the deformable mirror influence function and the placement and number of actuators is evaluated to characterize the effects of fitting error and coupling.

Experimental and theoretical investigation of HT-S/PMR-PI composites for application to advanced aircraft engines. [High-Tip-Speed/Polymerization of Monomeric Reactant

NASA Technical Reports Server (NTRS)

Hanson, M. P.; Chamis, C. C.

1974-01-01

A combined experimental and theoretical investigation was performed in order to: (1) demonstrate that high quality angleplied laminates can be made from HT-S/PMR-PI (PMR in situ polymerization of monomeric reactants), (2) characterize the PMR-PI material and to determine the HT-S unidirectional composite properties required for composite micro and macromechanics and laminate analyses, (3) select HT-S/PMR laminate configurations to meet the general design requirements for high-tip-speed compressor blades. The results of the investigation showed that: HT-S/PMR laminate configurations can be fabricated which satisfy the high-tip-speed compressor blade design requirements when operating within the temperature capability of the polymide matrix.

Theoretical description and design of nanomaterial slab waveguides: application to compensation of optical diffraction.

PubMed

Kivijärvi, Ville; Nyman, Markus; Shevchenko, Andriy; Kaivola, Matti

2018-04-02

Planar optical waveguides made of designable spatially dispersive nanomaterials can offer new capabilities for nanophotonic components. As an example, a thin slab waveguide can be designed to compensate for optical diffraction and provide divergence-free propagation for strongly focused optical beams. Optical signals in such waveguides can be transferred in narrow channels formed by the light itself. We introduce here a theoretical method for characterization and design of nanostructured waveguides taking into account their inherent spatial dispersion and anisotropy. Using the method, we design a diffraction-compensating slab waveguide that contains only a single layer of silver nanorods. The waveguide shows low propagation loss and broadband diffraction compensation, potentially allowing transfer of optical information at a THz rate.

Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic-Inorganic Lead Halide Perovskites.

PubMed

Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina; Sadoughi, Golnaz; Habisreutinger, Severin N; Félix, Roberto; Wilks, Regan G; Snaith, Henry J; Bär, Marcus; Draxl, Claudia

2018-04-19

In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3 ) hybrid inorganic-organic perovskite and its binary phase PbI 2 . The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. The theoretical analysis complementing experimental observations provides the conceptual insights required for a full characterization of this complex material.

Study of the zinc-silver oxide battery system

NASA Technical Reports Server (NTRS)

Nanis, L.

1973-01-01

Theoretical and experimental models for the evaluation of current distribution in flooded, porous electrodes are discussed. An approximation for the local current distribution function was derived for conditions of a linear overpotential, a uniform concentration, and a very conductive matrix. By considering the porous electrode to be an analog of chemical catalyst structures, a dimensionless performance parameter was derived from the approximated current distribution function. In this manner the electrode behavior was characterized in terms of an electrochemical Thiele parameter and an effectiveness factor. It was shown that the electrochemical engineering approach makes possible the organizations of theoretical descriptions and of practical experience in the form of dimensionless parameters, such as the electrochemical Thiele parameters, and hence provides useful information for the design of new electrochemical systems.

Metrological characterization of 3D imaging devices

NASA Astrophysics Data System (ADS)

Guidi, G.

2013-04-01

Manufacturers often express the performance of a 3D imaging device in various non-uniform ways for the lack of internationally recognized standard requirements for metrological parameters able to identify the capability of capturing a real scene. For this reason several national and international organizations in the last ten years have been developing protocols for verifying such performance. Ranging from VDI/VDE 2634, published by the Association of German Engineers and oriented to the world of mechanical 3D measurements (triangulation-based devices), to the ASTM technical committee E57, working also on laser systems based on direct range detection (TOF, Phase Shift, FM-CW, flash LADAR), this paper shows the state of the art about the characterization of active range devices, with special emphasis on measurement uncertainty, accuracy and resolution. Most of these protocols are based on special objects whose shape and size are certified with a known level of accuracy. By capturing the 3D shape of such objects with a range device, a comparison between the measured points and the theoretical shape they should represent is possible. The actual deviations can be directly analyzed or some derived parameters can be obtained (e.g. angles between planes, distances between barycenters of spheres rigidly connected, frequency domain parameters, etc.). This paper shows theoretical aspects and experimental results of some novel characterization methods applied to different categories of active 3D imaging devices based on both principles of triangulation and direct range detection.

Promoting Career Development and Life Design in the Early Years of a Person's Life

ERIC Educational Resources Information Center

Maree, Jacobus G.

2018-01-01

The article discusses the changing world of work and the attendant uncertainty and loss of work-life identity. Little research has been done on career development and life design in the early years of a person's life, especially in developing countries characterized by disadvantage. The underlying theoretical models of career development are…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Flego, S.P.; Plastino, A.; Universitat de les Illes Balears and IFISC-CSIC, 07122 Palma de Mallorca

We explore intriguing links connecting Hellmann-Feynman's theorem to a thermodynamics information-optimizing principle based on Fisher's information measure. - Highlights: > We link a purely quantum mechanical result, the Hellmann-Feynman theorem, with Jaynes' information theoretical reciprocity relations. > These relations involve the coefficients of a series expansion of the potential function. > We suggest the existence of a Legendre transform structure behind Schroedinger's equation, akin to the one characterizing thermodynamics.

What If?: Writing Exercises for Fiction Writers. Revised and Expanded Edition.

ERIC Educational Resources Information Center

Bernays, Anne; Painter, Pamela

This book is designed to be a how-to-write-fiction guide that is long on specifics and short on theoretical material. Each section of the book deals with a separate element of fiction--characterization, dialogue, point of view, plot, etc. Every exercise in the book is introduced in an opening paragraph, followed by instructions for completing the…

The Analysis of Content and Operational Components of Public School Teachers' Continuing Professional Development in Great Britain, Canada and the USA

ERIC Educational Resources Information Center

Mukan, Nataliya; Kravets, Svitlana; Khamulyak, Nataliya

2016-01-01

In the article the content and operational components of continuing professional development of public school teachers in Great Britain, Canada, the USA have been characterized. The main objectives are defined as the theoretical analysis of scientific-pedagogical literature, which highlights different aspects of the problem under research;…

Prospects for Significant Theoretical Advances in Communication: The Role of the Interesting Question.

ERIC Educational Resources Information Center

Gouran, Dennis S.

This paper discusses ways in which the field of speech communication can be advanced. The first half of the paper characterizes the objectivist and subjectivist views of how knowledge is acquired and the forms of inquiry to which these views have led. The remainder of the paper demonstrates the role that the "interesting question" (one for which…

NRL Fact Book

DTIC Science & Technology

1985-04-01

characteristics of targets Tank 9.1 m (30 ft) in diameter by 6.7 m (22 ft) deep , automated with computer con- trol and analysis for detailed studies of acoustic...structures; and conducts experiments in the deep ocean, in acoustically shallow water, and in the Arctic. The Division carries out theoretical and...Laser Materials-Application Center Failure Analysis and Fractography Staff Research Activity Areas Environmental Effects Microstructural characterization

What's in a Name? A Critical Literacy and Functional Linguistic Analysis of Immigrant Acculturation in Contemporary Picture Books

ERIC Educational Resources Information Center

Sembiante, Sabrina F.; Baxley, Traci P.; Cavallaro, Christina J.

2018-01-01

This article investigates how immigrant children's acculturation experiences are characterized through the symbolic literary feature of name in children's literature and how the language of the text functions to communicate these messages. We draw on the theoretical frameworks of Critical Literacy (CL) and Systemic Functional Linguistics (SFL) to…

Characterizing Teaching Effectiveness in the Joint Action Theory in Didactics: An Exploratory Study in Primary School

ERIC Educational Resources Information Center

Sensevy, Gérard

2014-01-01

This paper presents an exploratory study of two consecutive reading sessions conducted in primary school by two different teachers. Our purpose is twofold. From a theoretical viewpoint, we propose a tentative set of conditions of teaching effectiveness by relying on the Joint Action Theory in Didactics. From a methodological viewpoint, drawing on…

The Preparation and Characterization of the Geometric Isomers of a Coordination Complex: cis- and trans-bis Glycinato Copper (II) Monohydrates.

ERIC Educational Resources Information Center

O'Brien, Paul

1982-01-01

Preparation of cis and trans isomers of the kinetically labile bis glycinato copper (II) has a number of advantages including its facility, economy, ready theoretical interpretation, and biological relevance. Background information, laboratory procedures, results/discussion are provided for this experiment which can be completed in a single,…

Performance measures for transform data coding.

NASA Technical Reports Server (NTRS)

Pearl, J.; Andrews, H. C.; Pratt, W. K.

1972-01-01

This paper develops performance criteria for evaluating transform data coding schemes under computational constraints. Computational constraints that conform with the proposed basis-restricted model give rise to suboptimal coding efficiency characterized by a rate-distortion relation R(D) similar in form to the theoretical rate-distortion function. Numerical examples of this performance measure are presented for Fourier, Walsh, Haar, and Karhunen-Loeve transforms.

Didactical Engineering in France; An Insider's and an Outsider's View on Its Foundations, Its Practice and Its Impact

ERIC Educational Resources Information Center

Margolinas, Claire; Drijvers, Paul

2015-01-01

The notion of didactical engineering has influenced and characterized contemporary research in mathematics education in France to an important extent. In this paper, we address the following from an insider's and an outsider's perspective: (1) the way this notion is theoretically grounded, (2) the kinds of design research practices it has led to…

Theorizing Privatization in Education: Comparing Conceptual Frameworks and the Value of the Capability Approach

ERIC Educational Resources Information Center

Menashy, Francine

2013-01-01

The past decade has witnessed a notable shift in the international education policy environment, characterized by a rapid growth in private educational provision. In the context of a divisive debate on the role of the non-state sector in primary and secondary education, this paper grapples with the theoretical underpinnings of both advocacy and…

What can one learn from experiments about the elusive transition state?

PubMed Central

Chang, Iksoo; Cieplak, Marek; Banavar, Jayanth R.; Maritan, Amos

2004-01-01

We present the results of an exact analysis of a model energy landscape of a protein to clarify the idea of the transition state and the physical meaning of the φ values determined in protein engineering experiments. We benchmark our findings to various theoretical approaches proposed in the literature for the identification and characterization of the transition state. PMID:15295118

How the Bayesians Got Their Beliefs (and What Those Beliefs Actually Are): Comment on Bowers and Davis (2012)

ERIC Educational Resources Information Center

Griffiths, Thomas L.; Chater, Nick; Norris, Dennis; Pouget, Alexandre

2012-01-01

Bowers and Davis (2012) criticize Bayesian modelers for telling "just so" stories about cognition and neuroscience. Their criticisms are weakened by not giving an accurate characterization of the motivation behind Bayesian modeling or the ways in which Bayesian models are used and by not evaluating this theoretical framework against specific…

Tunable Diode Laser Absorption Spectroscopy Verification Analysis for Use in the Combustion Optimization and Analysis Laser Laboratory

DTIC Science & Technology

2009-03-01

characterized experimental data by operating the system over a wide range of conditions for an H2 laminar flame produced by a Hencken burner. The TDLAS...43 3.3 Combustion System Calibration and Operation ................................... 47 3.3.1 Theoretical...51 3.3.3 Hencken Burner Operation ............................................................... 56 3.3.4 Turbulent Jet Operation

Knowing Inquiry as Practice and Theory: Developing a Pedagogical Framework with Elementary School Teachers

ERIC Educational Resources Information Center

Poon, Chew-Leng; Lee, Yew-Jin; Tan, Aik-Ling; Lim, Shirley S. L.

2012-01-01

In this paper, we characterize the inquiry practices of four elementary school teachers by means of a pedagogical framework. Our study revealed core components of inquiry found in theoretically-driven models as well as practices that were regarded as integral to the success of day-to-day science teaching in Singapore. This approach towards…

a Theoretical Characterization of Electronic States of CH2IOO and CH2OO Radicals Relevant to the Near IR Region

NASA Astrophysics Data System (ADS)

Dawes, Richard; Lolur, Phalgun; Huang, Meng; Kline, Neal; Miller, Terry A.

2015-06-01

Criegee intermediates (R1R2COO or CIs) arise from ozonolysis of biogenic and anthropogenic alkenes, which is an important process in the atmosphere. Recent breakthroughs in producing them in the gas phase have resulted in a flurry of experimental and theoretical studies. Producing the simplest CI (CH2OO) in the lab via photolysis of CH2I2 in the presence of O2 yields both CH2OO and CH2IOO with pressure dependent branching. As discussed in the preceding talk, both species might be expected to have electronic transitions in the near IR (NIR). Here we discuss electronic structure calculations used to characterize the electronic states of both systems in the relevant energy range. Using explicitly-correlated multireference configuration interaction (MRCI-F12) and coupled-cluster (UCCSD(T)-F12b) calculations we were first able to exclude CH2OO as the carrier of the observed NIR spectrum. Next, by computing frequencies and relaxed full torsional scans for the ~A and ~X states, we were able to aid in analysis and assignment of the NIR spectrum attributed to CH2IOO.

Peptide interfaces with graphene: an emerging intersection of analytical chemistry, theory, and materials.

PubMed

Russell, Shane R; Claridge, Shelley A

2016-04-01

Because noncovalent interface functionalization is frequently required in graphene-based devices, biomolecular self-assembly has begun to emerge as a route for controlling substrate electronic structure or binding specificity for soluble analytes. The remarkable diversity of structures that arise in biological self-assembly hints at the possibility of equally diverse and well-controlled surface chemistry at graphene interfaces. However, predicting and analyzing adsorbed monolayer structures at such interfaces raises substantial experimental and theoretical challenges. In contrast with the relatively well-developed monolayer chemistry and characterization methods applied at coinage metal surfaces, monolayers on graphene are both less robust and more structurally complex, levying more stringent requirements on characterization techniques. Theory presents opportunities to understand early binding events that lay the groundwork for full monolayer structure. However, predicting interactions between complex biomolecules, solvent, and substrate is necessitating a suite of new force fields and algorithms to assess likely binding configurations, solvent effects, and modulations to substrate electronic properties. This article briefly discusses emerging analytical and theoretical methods used to develop a rigorous chemical understanding of the self-assembly of peptide-graphene interfaces and prospects for future advances in the field.

Supersonic Gas-Liquid Cleaning System

NASA Technical Reports Server (NTRS)

Kinney, Frank

1996-01-01

The Supersonic Gas-Liquid Cleaning System Research Project consisted mainly of a feasibility study, including theoretical and engineering analysis, of a proof-of-concept prototype of this particular cleaning system developed by NASA-KSC. The cleaning system utilizes gas-liquid supersonic nozzles to generate high impingement velocities at the surface of the device to be cleaned. The cleaning fluid being accelerated to these high velocities may consist of any solvent or liquid, including water. Compressed air or any inert gas is used to provide the conveying medium for the liquid, as well as substantially reduce the total amount of liquid needed to perform adequate surface cleaning and cleanliness verification. This type of aqueous cleaning system is considered to be an excellent way of conducting cleaning and cleanliness verification operations as replacements for the use of CFC 113 which must be discontinued by 1995. To utilize this particular cleaning system in various cleaning applications for both the Space Program and the commercial market, it is essential that the cleaning system, especially the supersonic nozzle, be characterized for such applications. This characterization consisted of performing theoretical and engineering analysis, identifying desirable modifications/extensions to the basic concept, evaluating effects of variations in operating parameters, and optimizing hardware design for specific applications.

An investigation on characterizing dense coal-water slurry with ultrasound: theoretical and experimental method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xue, M.H.; Su, M.X.; Dong, L.L.

2010-07-01

Particle size distribution and concentration in particulate two-phase flow are important parameters in a wide variety of industrial areas. For the purpose of online characterization in dense coal-water slurries, ultrasonic methods have many advantages such as avoiding dilution, the capability for being used in real time, and noninvasive testing, while light-based techniques are not capable of providing information because optical methods often require the slurry to be diluted. In this article, the modified Urick equation including temperature modification, which can be used to determine the concentration by means of the measurement of ultrasonic velocity in a coal-water slurry, is evaluatedmore » on the basis of theoretical analysis and experimental study. A combination of the coupled-phase model and the Bouguer-Lambert-Beer law is employed in this work, and the attenuation spectrum is measured within the frequency region from 3 to 12 MHz. Particle size distributions of the coal-water slurry at different volume fractions are obtained with the optimum regularization technique. Therefore, the ultrasonic technique presented in this work brings the possibility of using ultrasound for online measurements of dense slurries.« less

Novel pH-sensitive photopolymer hydrogel and its holographic sensing response for solution characterization

NASA Astrophysics Data System (ADS)

Liu, Hongpeng; Yu, Dan; Zhou, Ke; Wang, Shichan; Luo, Suhua; Li, Li; Wang, Weibo; Song, Qinggong

2018-05-01

Optical sensor based on pH-sensitive hydrogel has important practical applications in medical diagnosis and bio-sensor areas. This report details the experimental and theoretical results from a novel photosensitive polymer hydrogel holographic sensor, which formed by thermal polymerization of 2-hydroxyethyl methacrylate, for the detection of pH in buffer. Volume grating recorded in the polymer hydrogel was employed in response to the performance of solution. Methacrylic acid with carboxyl groups was selected as the primary co-monomer to functionalize the matrix. Peak diffraction spectrum of holographic grating determined as a primary sensing parameter was characterized to reflect the change in pH. The extracted linear relation between peak wavelength and pH value provided a probability for the practical application of holographic sensor. To explore the sensing mechanism deeply, a theoretical model was used to describe the relevant holographic processes, including grating formation, dark diffusional enhancement, and final fringe swelling. Numerical result further showed all of the dynamic processes and internal sensing physical mechanism. These experimental and numerical results provided a significant foundation for the development of novel holographic sensor based on polymer hydrogel and improvement of its practical applicability.

Anticipatory Cognitive Systems: a Theoretical Model

NASA Astrophysics Data System (ADS)

Terenzi, Graziano

This paper deals with the problem of understanding anticipation in biological and cognitive systems. It is argued that a physical theory can be considered as biologically plausible only if it incorporates the ability to describe systems which exhibit anticipatory behaviors. The paper introduces a cognitive level description of anticipation and provides a simple theoretical characterization of anticipatory systems on this level. Specifically, a simple model of a formal anticipatory neuron and a model (i.e. the τ-mirror architecture) of an anticipatory neural network which is based on the former are introduced and discussed. The basic feature of this architecture is that a part of the network learns to represent the behavior of the other part over time, thus constructing an implicit model of its own functioning. As a consequence, the network is capable of self-representation; anticipation, on a oscopic level, is nothing but a consequence of anticipation on a microscopic level. Some learning algorithms are also discussed together with related experimental tasks and possible integrations. The outcome of the paper is a formal characterization of anticipation in cognitive systems which aims at being incorporated in a comprehensive and more general physical theory.

Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces. II. Two-dimensional spectra.

PubMed

Roy, S; Gruenbaum, S M; Skinner, J L

2014-12-14

The structural stability and function of biomolecules is strongly influenced by the dynamics and hydrogen bonding of interfacial water. Understanding and characterizing the dynamics of these water molecules require a surface-sensitive technique such as two-dimensional vibrational sum-frequency generation (2DSFG) spectroscopy. We have combined theoretical 2DSFG calculations with molecular dynamics simulations in order to investigate the dynamics of water near different lipid and surfactant monolayer surfaces. We show that 2DSFG can distinguish the dynamics of interfacial water as a function of the lipid charge and headgroup chemistry. The dynamics of water is slow compared to the bulk near water-zwitterionic and water-anionic interfaces due to conformational constraints on interfacial water imposed by strong phosphate-water hydrogen bonding. The dynamics of water is somewhat faster near water-cationic lipid interfaces as no such constraint is present. Using hydrogen bonding and rotational correlation functions, we characterize the dynamics of water as a function of the distance from the interface between water and zwitterionic lipids. We find that there is a transition from bulk-like to interface-like dynamics approximately 7 Å away from a zwitterionic phosphatidylcholine monolayer surface.

Cholesterol-imprinted macroporous monoliths: Preparation and characterization.

PubMed

Stepanova, Mariia А; Kinziabulatova, Lilia R; Nikitina, Anna A; Korzhikova-Vlakh, Evgenia G; Tennikova, Tatiana B

2017-11-01

The development of sorbents for selective binding of cholesterol, which is a risk factor for cardiovascular disease, has a great importance for analytical science and medicine. In this work, two series of macroporous cholesterol-imprinted monolithic sorbents differing in the composition of functional monomers (methacrylic acid, butyl methacrylate, 2-hydroxyethyl methacrylate and ethylene dimethacrylate), amount of a template (4, 6 and 8 mol%) used for molecular imprinting, as well as mean pore size were synthesized by in situ free-radical process in stainless steel housing of 50 mm × 4.6 mm i.d. All prepared materials were characterized regarding to their hydrodynamic permeability and porous properties, as well as examined by BET and SEM methods. Imprinting factors, apparent dynamic dissociation constants, the maximum binding capacity, the number of theoretical plates and the height equivalent to a theoretical palate of MIP monoliths at different mobile phase flow rates were determined. The separation of a mixture of structural analogues, namely, cholesterol and prednisolone, was demonstrated. Additionally, the possibility of using the developed monoliths for cholesterol solid-phase extraction from simulated biological solution was shown. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analysis of SnS2 hyperdoped with V proposed as efficient absorber material.

PubMed

Seminovski, Yohanna; Palacios, Pablo; Wahnón, Perla

2014-10-01

Intermediate-band materials can improve the photovoltaic efficiency of solar cells through the absorption of two subband-gap photons that allow extra electron-hole pair formations. Previous theoretical and experimental findings support the proposal that the layered SnS2 compound, with a band-gap of around 2 eV, is a candidate for an intermediate-band material when it is doped with a specific transition-metal. In this work we characterize vanadium doped SnS2 using density functional theory at the dilution level experimentally found and including a dispersion correction combined with the site-occupancy-disorder method. In order to analyze the electronic characteristics that depend on geometry, two SnS2 polytypes partially substituted with vanadium in symmetry-adapted non-equivalent configurations were studied. In addition the magnetic configurations of vanadium in a SnS2 2H-polytype and its comparison with a 4H-polytype were also characterized. We demonstrate that a narrow intermediate-band is formed, when these dopant atoms are located in different layers. Our theoretical predictions confirm the recent experimental findings in which a paramagnetic intermediate-band material in a SnS2 2H-polytype with 10% vanadium concentration is obtained.

Experimental and theoretical studies of structural and photophysical properties of a novel heteroleptic cyclometalated iridium(III) complex with 8-hydroxyquinoline-phenylazo ligand

NASA Astrophysics Data System (ADS)

Maity, Amit; Sinha, Debopam; Rajak, Kajal Krishna

2018-04-01

One novel heteroleptic iridium(III) complex with cyclometalated 2-phenylquinoline(2-phq) was synthesized by the stoichiometric reaction of [Ir(2-phq)2Cl]2, i.e, Bis-[μ-chlorodi-(2-phenylquinoline)iridium(III)] and HL ligand, where L- is deprotonated form of azo ligand prepared from 8-hydroxyquinoline and aniline in a 1:1 proportion of dichloromethane and ethanol solvent at argon atmosphere in presence of mild base triethylamine in stoichiometric ratio. The prepared complex was characterized by 1H NMR, ESI-mass spectrometry, IR spectroscopy and most accurately by X-ray single crystallography. The photo physical properties like absorption and emission, i.e, photoluminescence in liquid state as well as solid state were studied exclusively. The experimental electrochemical study was also done with cyclic voltammetry. The theoretical investigations of the photo physical properties were done by DFT and TDDFT calculations. The ground state excitation transitions of the complex arise from 1ILCT and 1MLCT transition. The UV-Vis and photoluminescence transition was also investigated by NTO analysis. The triplet state emission transition was characterized by 3MLCT and some portion of 3ILCT transition.

Nonlinearity characterization of temperature sensing systems for integrated circuit testing by intermodulation products monitoring.

PubMed

Altet, J; Mateo, D; Perpiñà, X; Grauby, S; Dilhaire, S; Jordà, X

2011-09-01

This work presents an alternative characterization strategy to quantify the nonlinear behavior of temperature sensing systems. The proposed approach relies on measuring the temperature under thermal sinusoidal steady state and observing the intermodulation products that are generated within the sensing system itself due to its nonlinear temperature-output voltage characteristics. From such intermodulation products, second-order interception points can be calculated as a figure of merit of the measuring system nonlinear behavior. In this scenario, the present work first shows a theoretical analysis. Second, it reports the experimental results obtained with three thermal sensing techniques used in integrated circuits. © 2011 American Institute of Physics

The Mechanical Properties of Nanowires

PubMed Central

Wang, Shiliang; Shan, Zhiwei

2017-01-01

Applications of nanowires into future generation nanodevices require a complete understanding of the mechanical properties of the nanowires. A great research effort has been made in the past two decades to understand the deformation physics and mechanical behaviors of nanowires, and to interpret the discrepancies between experimental measurements and theoretical predictions. This review focused on the characterization and understanding of the mechanical properties of nanowires, including elasticity, plasticity, anelasticity and strength. As the results from the previous literature in this area appear inconsistent, a critical evaluation of the characterization techniques and methodologies were presented. In particular, the size effects of nanowires on the mechanical properties and their deformation mechanisms were discussed. PMID:28435775

Vibrational properties of gold nanoparticles obtained by green synthesis

NASA Astrophysics Data System (ADS)

Alvarez, Ramón A. B.; Cortez-Valadez, M.; Bueno, L. Oscar Neira; Britto Hurtado, R.; Rocha-Rocha, O.; Delgado-Beleño, Y.; Martinez-Nuñez, C. E.; Serrano-Corrales, Luis Ivan; Arizpe-Chávez, H.; Flores-Acosta, M.

2016-10-01

This study reports the synthesis and characterization of gold nanoparticles through an ecological method to obtain nanostructures from the extract of the plant Opuntia ficus-indica. Colloidal nanoparticles show sizes that vary between 10-20 nm, and present various geometric morphologies. The samples were characterized through optical absorption, Raman Spectroscopy and Transmission Electron Microscopy (TEM). Additionally, low energy metallic clusters of Aun (n=2-20 atoms) were modeled by computational quantum chemistry. The theoretical results were obtained with Density Functional Theory (DFT). The predicted results of Au clusters show a tendency and are correlated with the experimental results concerning the optical absorption bands and Raman spectroscopy in gold nanoparticles.

Characterization of Lift and Drag on Two Dimensional Airfoils with and without Sinusoidal Leading Edges

NASA Astrophysics Data System (ADS)

Acosta, Gregorio I.

An experimental investigation was taken on a 63-021 NACA airfoil, to characterize lift and drag and how the effects of sinusoidal leading edges affect the aerodynamic properties. A theoretical model is also purposed by implementing a perturbation on thin-airfoil theory. Two sets of airfoils were machined and tested inside a low-speed open circuit wind tunnel. Data from a pressure scanner and particle image velocity will give an insight of how the modified leading edges affect the aerodynamic properties. A Fourier series expansion was used to solve for the lifting-line model, by use of thin-airfoil theory and complex number theory.

Analytical Characterization on Pulse Propagation in a Semiconductor Optical Amplifier Based on Homotopy Analysis Method

NASA Astrophysics Data System (ADS)

Jia, Xiaofei

2018-06-01

Starting from the basic equations describing the evolution of the carriers and photons inside a semiconductor optical amplifier (SOA), the equation governing pulse propagation in the SOA is derived. By employing homotopy analysis method (HAM), a series solution for the output pulse by the SOA is obtained, which can effectively characterize the temporal features of the nonlinear process during the pulse propagation inside the SOA. Moreover, the analytical solution is compared with numerical simulations with a good agreement. The theoretical results will benefit the future analysis of other problems related to the pulse propagation in the SOA.

Photoacoustic resonance spectroscopy for biological tissue characterization

NASA Astrophysics Data System (ADS)

Gao, Fei; Feng, Xiaohua; Zheng, Yuanjin; Ohl, Claus-Dieter

2014-06-01

By "listening to photons," photoacoustics allows the probing of chromosomes in depth beyond the optical diffusion limit. Here we report the photoacoustic resonance effect induced by multiburst modulated laser illumination, which is theoretically modeled as a damped mass-string oscillator and a resistor-inductor-capacitor (RLC) circuit. Through sweeping the frequency of multiburst modulated laser, the photoacoustic resonance effect is observed experimentally on phantoms and porcine tissues. Experimental results demonstrate different spectra for each phantom and tissue sample to show significant potential for spectroscopic analysis, fusing optical absorption and mechanical vibration properties. Unique RLC circuit parameters are extracted to quantitatively characterize phantom and biological tissues.

Atmospheric dynamics of tidally synchronized extrasolar planets.

PubMed

Cho, James Y-K

2008-12-13

Tidally synchronized planets present a new opportunity for enriching our understanding of atmospheric dynamics on planets. Subject to an unusual forcing arrangement (steady irradiation on the same side of the planet throughout its orbit), the dynamics on these planets may be unlike that on any of the Solar System planets. Characterizing the flow pattern and temperature distribution on the extrasolar planets is necessary for reliable interpretation of data currently being collected, as well as for guiding future observations. In this paper, several fundamental concepts from atmospheric dynamics, likely to be central for characterization, are discussed. Theoretical issues that need to be addressed in the near future are also highlighted.

An optical microsystem based on vertical silicon-air Bragg mirror for liquid substances monitoring

NASA Astrophysics Data System (ADS)

De Stefano, Luca; Rendina, Ivo; Rea, Ilaria; Rotiroti, Lucia; De Tommasi, Edoardo; Barillaro, Giuseppe

2007-05-01

In this work, an integrated optical microsystems for the continuous detection of flammable liquids has been fabricated and characterized. The proposed system is composed of a the transducer element, which is a vertical silicon/air Bragg mirror fabricated by silicon electrochemical micromachining, sealed with a cover glass anodically bonded on its top. The device has been optically characterized in presence of liquid substances of environmental interest, such as ethanol and isopropanol. The preliminary experimental results are in good agreement with the theoretical calculations and show the possibility to use the device as an optical sensor based on the change of its reflectivity spectrum.

Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

NASA Astrophysics Data System (ADS)

Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

2017-10-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

Density functional theory and phytochemical study of 8-hydroxyisodiospyrin

NASA Astrophysics Data System (ADS)

Ullah, Zakir; Ata-ur-Rahman; Fazl-i-Sattar; Rauf, Abdur; Yaseen, Muhammad; Hassan, Waseem; Tariq, Muhammad; Ayub, Khurshid; Tahir, Asif Ali; Ullah, Habib

2015-09-01

Comprehensive theoretical and experimental studies of a natural product, 8-hydroxyisodiospyrin (HDO) have been carried out. Based on the correlation of experimental and theoretical data, an appropriate computational model was developed for obtaining the electronic, spectroscopic, and thermodynamic parameters of HDO. First of all, the exact structure of HDO is confirmed from the nice correlation of theory and experiment, prior to determination of its electroactive nature. Hybrid density functional theory (DFT) is employed for all theoretical simulations. The experimental and predicted IR and UV-vis spectra [B3LYP/6-31+G(d,p) level of theory] have excellent correlation. Inter-molecular non-covalent interaction of HDO with different gases such as NH3, CO2, CO, H2O is investigated through geometrical counterpoise (gCP) i.e., B3LYP-gCP-D3/6-31G∗ method. Furthermore, the inter-molecular interaction is also supported by geometrical parameters, electronic properties, thermodynamic parameters and charge analysis. All these characterizations have corroborated each other and confirmed the electroactive nature (non-covalent interaction ability) of HDO for the studied gases. Electronic properties such as Ionization Potential (IP), Electron Affinities (EA), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap of HDO have been estimated for the first time theoretically.

Genetic constraints on adaptation: a theoretical primer for the genomics era.

PubMed

Connallon, Tim; Hall, Matthew D

2018-06-01

Genetic constraints are features of inheritance systems that slow or prohibit adaptation. Several population genetic mechanisms of constraint have received sustained attention within the field since they were first articulated in the early 20th century. This attention is now reflected in a rich, and still growing, theoretical literature on the genetic limits to adaptive change. In turn, empirical research on constraints has seen a rapid expansion over the last two decades in response to changing interests of evolutionary biologists, along with new technologies, expanding data sets, and creative analytical approaches that blend mathematical modeling with genomics. Indeed, one of the most notable and exciting features of recent progress in genetic constraints is the close connection between theoretical and empirical research. In this review, we discuss five major population genetic contexts of genetic constraint: genetic dominance, pleiotropy, fitness trade-offs between types of individuals of a population, sign epistasis, and genetic linkage between loci. For each, we outline historical antecedents of the theory, specific contexts where constraints manifest, and their quantitative consequences for adaptation. From each of these theoretical foundations, we discuss recent empirical approaches for identifying and characterizing genetic constraints, each grounded and motivated by this theory, and outline promising areas for future work. © 2018 New York Academy of Sciences.

Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structure of 4-(4-methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole.

PubMed

Düğdü, Esra; Ünver, Yasemin; Ünlüer, Dilek; Tanak, Hasan; Sancak, Kemal; Köysal, Yavuz; Işık, Şamil

2013-05-01

4-(4-Methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole (3) was synthesized from the reaction of ethyl N'-acetylacetohydrazonate (1) with 2-(4-methoxyphenyl)ethanamine (2). The structure of the title compound 3 has been inferred through IR, (1)H/(13)C NMR, mass spectrometry, elemental analyses and combination of X-ray crystallography and theoretical methods. In addition to the molecular geometry from X-ray determination, the molecular geometry and vibrational frequencies of the title compound 3 in the ground state, were calculated using the density functional method (B3LYP) with the 6-31G(d) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure and the theoretical vibrational frequencies show good agreement with experimental values. The nonlinear optical properties are also addressed theoretically. The predicted nonlinear optical properties of 3 are greater than ones of urea. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of the title compound were carried out at the B3LYP/6-31G(d) level of theory. Copyright © 2012. Published by Elsevier B.V.

RAId_DbS: Peptide Identification using Database Searches with Realistic Statistics

PubMed Central

Alves, Gelio; Ogurtsov, Aleksey Y; Yu, Yi-Kuo

2007-01-01

Background The key to mass-spectrometry-based proteomics is peptide identification. A major challenge in peptide identification is to obtain realistic E-values when assigning statistical significance to candidate peptides. Results Using a simple scoring scheme, we propose a database search method with theoretically characterized statistics. Taking into account possible skewness in the random variable distribution and the effect of finite sampling, we provide a theoretical derivation for the tail of the score distribution. For every experimental spectrum examined, we collect the scores of peptides in the database, and find good agreement between the collected score statistics and our theoretical distribution. Using Student's t-tests, we quantify the degree of agreement between the theoretical distribution and the score statistics collected. The T-tests may be used to measure the reliability of reported statistics. When combined with reported P-value for a peptide hit using a score distribution model, this new measure prevents exaggerated statistics. Another feature of RAId_DbS is its capability of detecting multiple co-eluted peptides. The peptide identification performance and statistical accuracy of RAId_DbS are assessed and compared with several other search tools. The executables and data related to RAId_DbS are freely available upon request. PMID:17961253

Python for Information Theoretic Analysis of Neural Data

PubMed Central

Ince, Robin A. A.; Petersen, Rasmus S.; Swan, Daniel C.; Panzeri, Stefano

2008-01-01

Information theory, the mathematical theory of communication in the presence of noise, is playing an increasingly important role in modern quantitative neuroscience. It makes it possible to treat neural systems as stochastic communication channels and gain valuable, quantitative insights into their sensory coding function. These techniques provide results on how neurons encode stimuli in a way which is independent of any specific assumptions on which part of the neuronal response is signal and which is noise, and they can be usefully applied even to highly non-linear systems where traditional techniques fail. In this article, we describe our work and experiences using Python for information theoretic analysis. We outline some of the algorithmic, statistical and numerical challenges in the computation of information theoretic quantities from neural data. In particular, we consider the problems arising from limited sampling bias and from calculation of maximum entropy distributions in the presence of constraints representing the effects of different orders of interaction in the system. We explain how and why using Python has allowed us to significantly improve the speed and domain of applicability of the information theoretic algorithms, allowing analysis of data sets characterized by larger numbers of variables. We also discuss how our use of Python is facilitating integration with collaborative databases and centralised computational resources. PMID:19242557

Geometric characterization and simulation of planar layered elastomeric fibrous biomaterials

PubMed Central

Carleton, James B.; D'Amore, Antonio; Feaver, Kristen R.; Rodin, Gregory J.; Sacks, Michael S.

2014-01-01

Many important biomaterials are composed of multiple layers of networked fibers. While there is a growing interest in modeling and simulation of the mechanical response of these biomaterials, a theoretical foundation for such simulations has yet to be firmly established. Moreover, correctly identifying and matching key geometric features is a critically important first step for performing reliable mechanical simulations. The present work addresses these issues in two ways. First, using methods of geometric probability we develop theoretical estimates for the mean linear and areal fiber intersection densities for two-dimensional fibrous networks. These densities are expressed in terms of the fiber density and the orientation distribution function, both of which are relatively easy-to-measure properties. Secondly, we develop a random walk algorithm for geometric simulation of two-dimensional fibrous networks which can accurately reproduce the prescribed fiber density and orientation distribution function. Furthermore, the linear and areal fiber intersection densities obtained with the algorithm are in agreement with the theoretical estimates. Both theoretical and computational results are compared with those obtained by post-processing of SEM images of actual scaffolds. These comparisons reveal difficulties inherent to resolving fine details of multilayered fibrous networks. The methods provided herein can provide a rational means to define and generate key geometric features from experimentally measured or prescribed scaffold structural data. PMID:25311685

Making sense of shared sense-making in an inquiry-based science classroom: Toward a sociocultural theory of mind

NASA Astrophysics Data System (ADS)

Ladewski, Barbara G.

Despite considerable exploration of inquiry and reflection in the literatures of science education and teacher education/teacher professional development over the past century, few theoretical or analytical tools exist to characterize these processes within a naturalistic classroom context. In addition, little is known regarding possible developmental trajectories for inquiry or reflection---for teachers or students---as these processes develop within a classroom context over time. In the dissertation, I use a sociocultural lens to explore these issues with an eye to the ways in which teachers and students develop shared sense-making, rather than from the more traditional perspective of individual teacher activity or student learning. The study includes both theoretical and empirical components. Theoretically, I explore the elaborations of sociocultural theory needed to characterize teacher-student shared sense-making as it develops within a classroom context, and, in particular, the role of inquiry and reflection in that sense-making. I develop a sociocultural model of shared sense-making that attempts to represent the dialectic between the individual and the social, through an elaboration of existing sociocultural and psychological constructs, including Vygotsky's zone of proximal development and theory of mind. Using this model as an interpretive framework, I develop a case study that explores teacher-student shared sense-making within a middle-school science classroom across a year of scaffolded introduction to inquiry-based science instruction. The empirical study serves not only as a test case for the theoretical model, but also informs our understanding regarding possible developmental trajectories and important mechanisms supporting and constraining shared sense-making within inquiry-based science classrooms. Theoretical and empirical findings provide support for the idea that perspectival shifts---that is, shifts of point-of-view that alter relationships and proximities of elements within the interaction space---play an important role in shared sense-making. Findings further suggest that the mutually constitutive interaction of inquiry and reflection plays a key role in flexible shared sense-making. Finally, findings lend support to the idea of a dialectical relationship between human models of shared sense-making and human systems of shared sense-making; that is, the ways in which human minds are coordinated is a work in progress, shaping and shaped by human culture.

Composite Characterization Using Laser Doppler Vibrometry and Multi-Frequency Wavenumber Analysis

NASA Technical Reports Server (NTRS)

Juarez, Peter; Leckey, Cara

2015-01-01

NASA has recognized the need for better characterization of composite materials to support advances in aeronautics and the next generation of space exploration vehicles. An area of related research is the evaluation of impact induced delaminations. Presented is a non-contact method of measuring the ply depth of impact delamination damage in a composite through use of a Scanning Laser Doppler Vibrometer (SLDV), multi-frequency wavenumber analysis, and a wavenumber-ply correlation algorithm. A single acquisition of a chirp excited lamb wavefield in an impacted composite is post-processed into a numerous single frequency excitation wavefields through a deconvolution process. A spatially windowed wavenumber analysis then extracts local wavenumbers from the wavefield, which are then correlated to theoretical dispersion curves for ply depth determination. SLDV based methods to characterize as-manufactured composite variation using wavefield analysis will also be discussed.

Mechanical alloying, characterization and consolidation of Ti-Al-Ni alloys

NASA Technical Reports Server (NTRS)

Nash, P.; Higgins, G. T.; Dillinger, N.; Hwang, S. J.; Kim, H.

1989-01-01

Mechanical alloying is being investigated as a processing route for the production of aluminide intermetallics. This program involves powder production and characterization, consolidation and thermal treatments and determination of microstructure-property relationships. An attritor mill is being used to produce powder in lots up to 1000 grams and the processing parameters are being systematically varied to establish the optimum milling conditions. The mill is being instrumented to generate data related to the processing to provide a basis for theoretical modeling. Powder is being characterized using thermal analysis, optical and electron microscopy and X-ray diffraction. Particle size distributions and powder density are being determined. Consolidation of the powder is being approached in several different ways including, cold isostatic pressing, sintering, extrusion and hot pressing. The results of the program so far will be presented and future directions discussed.

Molecular design and theoretical characterization of benzodithiophene based organic photovoltaic materials

NASA Astrophysics Data System (ADS)

Bhattacharya, Labanya; Sahu, Sridhar

2018-05-01

Two different oligomers, containing methyl substituted Benzodithiophene (BDT) as donor unit, fluorinated thiophene as the π-bridge unit and two different kinds of acceptors based on fluorinated benzothiadiazole, fluorinated benzoselenadiazole units are designed for bulk heterojunction (BHJ) organic solar cell (OSC). The ground and excited state properties of those donor-π-acceptor-π-donor (D-π-A-π-D) oligomeric configurations are characterized via density functional (DFT) and time dependent density functional theory (TD-DFT). The parameters such as dipole moment (ρ), chemical potential (µ), electronegativity (χ), frontier molecular orbital (FMO) analysis, HOMO-LUMO gap, open circuit voltage (Voc) and driving force (ΔE) are calculated to analyze geometrical, electronic structural, quantum chemical and photovoltaic properties of the compounds. In addition, optical absorption spectra are also presented for the optical characterization of the compounds.

On the road to metallic nanoparticles by rational design: bridging the gap between atomic-level theoretical modeling and reality by total scattering experiments

NASA Astrophysics Data System (ADS)

Prasai, Binay; Wilson, A. R.; Wiley, B. J.; Ren, Y.; Petkov, Valeri

2015-10-01

The extent to which current theoretical modeling alone can reveal real-world metallic nanoparticles (NPs) at the atomic level was scrutinized and demonstrated to be insufficient and how it can be improved by using a pragmatic approach involving straightforward experiments is shown. In particular, 4 to 6 nm in size silica supported Au100-xPdx (x = 30, 46 and 58) explored for catalytic applications is characterized structurally by total scattering experiments including high-energy synchrotron X-ray diffraction (XRD) coupled to atomic pair distribution function (PDF) analysis. Atomic-level models for the NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modeling Sutton-Chen (SC) method. Models are matched against independent experimental data and are demonstrated to be inaccurate unless their theoretical foundation, i.e. the SC method, is supplemented with basic yet crucial information on the length and strength of metal-to-metal bonds and, when necessary, structural disorder in the actual NPs studied. An atomic PDF-based approach for accessing such information and implementing it in theoretical modeling is put forward. For completeness, the approach is concisely demonstrated on 15 nm in size water-dispersed Au particles explored for bio-medical applications and 16 nm in size hexane-dispersed Fe48Pd52 particles explored for magnetic applications as well. It is argued that when ``tuned up'' against experiments relevant to metals and alloys confined to nanoscale dimensions, such as total scattering coupled to atomic PDF analysis, rather than by mere intuition and/or against data for the respective solids, atomic-level theoretical modeling can provide a sound understanding of the synthesis-structure-property relationships in real-world metallic NPs. Ultimately this can help advance nanoscience and technology a step closer to producing metallic NPs by rational design.The extent to which current theoretical modeling alone can reveal real-world metallic nanoparticles (NPs) at the atomic level was scrutinized and demonstrated to be insufficient and how it can be improved by using a pragmatic approach involving straightforward experiments is shown. In particular, 4 to 6 nm in size silica supported Au100-xPdx (x = 30, 46 and 58) explored for catalytic applications is characterized structurally by total scattering experiments including high-energy synchrotron X-ray diffraction (XRD) coupled to atomic pair distribution function (PDF) analysis. Atomic-level models for the NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modeling Sutton-Chen (SC) method. Models are matched against independent experimental data and are demonstrated to be inaccurate unless their theoretical foundation, i.e. the SC method, is supplemented with basic yet crucial information on the length and strength of metal-to-metal bonds and, when necessary, structural disorder in the actual NPs studied. An atomic PDF-based approach for accessing such information and implementing it in theoretical modeling is put forward. For completeness, the approach is concisely demonstrated on 15 nm in size water-dispersed Au particles explored for bio-medical applications and 16 nm in size hexane-dispersed Fe48Pd52 particles explored for magnetic applications as well. It is argued that when ``tuned up'' against experiments relevant to metals and alloys confined to nanoscale dimensions, such as total scattering coupled to atomic PDF analysis, rather than by mere intuition and/or against data for the respective solids, atomic-level theoretical modeling can provide a sound understanding of the synthesis-structure-property relationships in real-world metallic NPs. Ultimately this can help advance nanoscience and technology a step closer to producing metallic NPs by rational design. Electronic supplementary information (ESI) available: XRD patterns, TEM and 3D structure modelling methodology. See DOI: 10.1039/c5nr04678e

Characterization of noncontact piezoelectric transducer with conically shaped piezoelement

NASA Technical Reports Server (NTRS)

Williams, James H., Jr.; Ochi, Simeon C. U.

1988-01-01

The characterization of a dynamic surface displacement transducer (IQI Model 501) by a noncontact method is presented. The transducer is designed for ultrasonic as well as acoustic emission measurements and, according to the manufacturer, its characteristic features include a flat frequency response range which is from 50 to 1000 kHz and a quality factor Q of less than unity. The characterization is based on the behavior of the transducer as a receiver and involves exciting the transducer directly by transient pulse input stress signals of quasi-electrostatic origin and observing its response in a digital storage oscilloscope. Theoretical models for studying the response of the transducer to pulse input stress signals and for generating pulse stress signals are presented. The characteristic features of the transducer which include the central frequency f sub o, quality factor Q, and flat frequency response range are obtained by this noncontact characterization technique and they compare favorably with those obtained by a tone burst method which are also presented.

Ion-exchange chromatography for the characterization of biopharmaceuticals.

PubMed

Fekete, Szabolcs; Beck, Alain; Veuthey, Jean-Luc; Guillarme, Davy

2015-09-10

Ion-exchange chromatography (IEX) is a historical technique widely used for the detailed characterization of therapeutic proteins and can be considered as a reference and powerful technique for the qualitative and quantitative evaluation of charge heterogeneity. The goal of this review is to provide an overview of theoretical and practical aspects of modern IEX applied for the characterization of therapeutic proteins including monoclonal antibodies (Mabs) and antibody drug conjugates (ADCs). The section on method development describes how to select a suitable stationary phase chemistry and dimensions, the mobile phase conditions (pH, nature and concentration of salt), as well as the temperature and flow rate, considering proteins isoelectric point (pI). In addition, both salt-gradient and pH-gradient approaches were critically reviewed and benefits as well as limitations of these two strategies were provided. Finally, several applications, mostly from pharmaceutical industries, illustrate the potential of IEX for the characterization of charge variants of various types of biopharmaceutical products. Copyright © 2015 Elsevier B.V. All rights reserved.

Methods of Conceptual Clustering and their Relation to Numerical Taxonomy.

DTIC Science & Technology

1985-07-22

the conceptual clustering problem is to first solve theaggregation problem, and then the characterization problem. In machine learning, the...cluster- ings by first generating some number of possible clusterings. For each clustering generated, one calls a learning from examples subroutine, which...class 1 from class 2, and vice versa, only the first combination implies a partition over the set of theoretically possible objects. The first

Crazing in Polymeric and Composite Systems

DTIC Science & Technology

1988-04-30

Characterization of Random Microstructural Systems , Proceedings, International Conference on Structure, Solid Mechanics and Engineering Design in Civil...AND COMPOSITE SYSTEMS 12. PERSONAL AUTHOR(S) HSIAO, C. C. 13a. TYPE OF REPORT J13b. TIME COVERED 14. DATE OF REPORT (Year, Month, Day) 15. PAGE COUNT...study of the failure of composite systems under stress is important both theoretically and practically. This program aims to develop time dependent

Cooperative catalysis for the direct hydrodeoxygenation of vegetable oils into diesel-range alkanes over Pd/NbOPO4.

PubMed

Xia, Qineng; Zhuang, Xiaojing; Li, Molly Meng-Jung; Peng, Yung-Kang; Liu, Guoliang; Wu, Tai-Sing; Soo, Yun-Liang; Gong, Xue-Qing; Wang, Yanqin; Tsang, Shik Chi Edman

2016-04-14

Near quantitative carbon yields of diesel-range alkanes were achieved from the hydrodeoxygenation of triglycerides over Pd/NbOPO4 under mild conditions with no catalyst deactivation: catalyst characterization and theoretical calculations suggest that the high hydrodeoxygenation activity originated from the synergistic effect of Pd and strong Lewis acidity on the unique structure of NbOPO4.

Planetary atmospheric physics and solar physics research

NASA Technical Reports Server (NTRS)

1973-01-01

An overview is presented on current and planned research activities in the major areas of solar physics, planetary atmospheres, and space astronomy. The approach to these unsolved problems involves experimental techniques, theoretical analysis, and the use of computers to analyze the data from space experiments. The point is made that the research program is characterized by each activity interacting with the other activities in the laboratory.

Linking water age and solute dynamics in streamflow at the Hubbard Brook Experimental Forest, NH, USA

Treesearch

Paolo Benettin; Scott W. Bailey; John L. Campbell; Mark B. Green; Andrea Rinaldo; Gene E. Likens; Kevin J. McGuire; Gianluca Botter

2015-01-01

We combine experimental and modeling results from a headwater catchment at the Hubbard Brook Experimental Forest (HBEF), New Hampshire, USA, to explore the link between stream solute dynamics and water age. A theoretical framework based on water age dynamics, which represents a general basis for characterizing solute transport at the catchment scale, is here applied to...

Theoretical and conformational studies of a series of cannabinoids

NASA Astrophysics Data System (ADS)

Da Silva, Albérico B. F.; Trsic, Milan

1995-11-01

The MNDO semi-empirical method is applied to the study of a series of cannabinoids with the aim of providing an improved understanding of the structure-activity relationship (SAR). The conformation of some groups that seem important in the biological activity (psychoactivity) of these compounds is characterized. Some electronic properties, such as atomic net charges and HOMO and LUMO energies, are correlated with the psychoactive effect.

Designing Creative Inter-Disciplinary Science and Art Interventions in Schools: The Case of Write a Science Opera (WASO)

ERIC Educational Resources Information Center

Ben-Horin, Oded; Chappell, Kerry A.; Halstead, Jill; Espeland, Magne

2017-01-01

The goal of this qualitative study is to provide theoretical knowledge and design principles for a creative educational environment characterized by simultaneous study and exploration of science or math, and the arts: Write a Science Opera (WASO). To do so, we used a theory of creativity in education which links collaborative co-creation in…

Characterization of the Distribution of the Lz Index of Person Fit According to the Estimated Proficiency Level

ERIC Educational Resources Information Center

Raiche, Gilles; Blais, Jean-Guy

2005-01-01

The distribution of person fit indices is not easy to describe in tests where the item sample is too small to conform to a theoretical asymptotic statistical distribution, particularly the normal N(0,1). In practice, it is always the fact and, consequently, it is difficult to get the critical percentile value indicating person misfit. First, we…

Fire activity and severity in the western US vary along proxy gradients representing fuel amount and fuel moisture

Treesearch

Sean A. Parks; Marc-Andre Parisien; Carol Miller; Solomon Z. Dobrowski

2014-01-01

Numerous theoretical and empirical studies have shown that wildfire activity (e.g., area burned) at regional to global scales may be limited at the extremes of environmental gradients such as productivity or moisture. Fire activity, however, represents only one component of the fire regime, and no studies to date have characterized fire severity along such gradients....

Transport properties of porous media from the microstructure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Torquato, S.

The determination of the effective transport properties of a random porous medium remains a challenging area of research because the properties depend on the microstructure in a highly complex fashion. This paper reviews recent theoretical and experimental progress that we have made on various aspects of this problem. A unified approach is taken to characterize the microstructure and the seemingly disparate properties of the medium.

Complex dark-field contrast and its retrieval in x-ray phase contrast imaging implemented with Talbot interferometry.

PubMed

Yang, Yi; Tang, Xiangyang

2014-10-01

Under the existing theoretical framework of x-ray phase contrast imaging methods implemented with Talbot interferometry, the dark-field contrast refers to the reduction in interference fringe visibility due to small-angle x-ray scattering of the subpixel microstructures of an object to be imaged. This study investigates how an object's subpixel microstructures can also affect the phase of the intensity oscillations. Instead of assuming that the object's subpixel microstructures distribute in space randomly, the authors' theoretical derivation starts by assuming that an object's attenuation projection and phase shift vary at a characteristic size that is not smaller than the period of analyzer grating G₂ and a characteristic length dc. Based on the paraxial Fresnel-Kirchhoff theory, the analytic formulae to characterize the zeroth- and first-order Fourier coefficients of the x-ray irradiance recorded at each detector cell are derived. Then the concept of complex dark-field contrast is introduced to quantify the influence of the object's microstructures on both the interference fringe visibility and the phase of intensity oscillations. A method based on the phase-attenuation duality that holds for soft tissues and high x-ray energies is proposed to retrieve the imaginary part of the complex dark-field contrast for imaging. Through computer simulation study with a specially designed numerical phantom, they evaluate and validate the derived analytic formulae and the proposed retrieval method. Both theoretical analysis and computer simulation study show that the effect of an object's subpixel microstructures on x-ray phase contrast imaging method implemented with Talbot interferometry can be fully characterized by a complex dark-field contrast. The imaginary part of complex dark-field contrast quantifies the influence of the object's subpixel microstructures on the phase of intensity oscillations. Furthermore, at relatively high energies, for soft tissues it can be retrieved for imaging with a method based on the phase-attenuation duality. The analytic formulae derived in this work to characterize the complex dark-field contrast in x-ray phase contrast imaging method implemented with Talbot interferometry are of significance, which may initiate more activities in the research and development of x-ray differential phase contrast imaging for extensive biomedical applications.

Control of Multilayer Networks

PubMed Central

Menichetti, Giulia; Dall’Asta, Luca; Bianconi, Ginestra

2016-01-01

The controllability of a network is a theoretical problem of relevance in a variety of contexts ranging from financial markets to the brain. Until now, network controllability has been characterized only on isolated networks, while the vast majority of complex systems are formed by multilayer networks. Here we build a theoretical framework for the linear controllability of multilayer networks by mapping the problem into a combinatorial matching problem. We found that correlating the external signals in the different layers can significantly reduce the multiplex network robustness to node removal, as it can be seen in conjunction with a hybrid phase transition occurring in interacting Poisson networks. Moreover we observe that multilayer networks can stabilize the fully controllable multiplex network configuration that can be stable also when the full controllability of the single network is not stable. PMID:26869210

An Experimental and Theoretical Study of the Variation of 4f Hybridization Across the La1-xCexIn3 Series

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gout, Delphine J; Gourdon, Olivier; Bauer, E. D.

2008-01-01

Crystal structures of a series of La1−xCexIn3 (x = 0.02, 0.2, 0.5, or 0.8) intermetallic compounds have been investigated by both neutron and X-ray diffraction, and their physical properties have been characterized by magnetic susceptibility and specific heat measurements. Our results emphasize atypical atomic displacement parameters (ADP) for the In and the rare-earth sites. Depending on the x value, the In ADP presents either an ellipsoidal elongation (La-rich compounds) or a butterfly-like distortion (Ce-rich compounds). These deformations have been understood by theoretical techniques based on the band theory and are the result of hybridization between conduction electrons and 4f-electrons.

Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina

In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3) hybrid inorganic-organic perovskite and its binary phase PbI 2. The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. Furthermore, the theoretical analysis complementing experimental observationsmore » provides the conceptual insights required for a full characterization of this complex material.« less

Interwell coupling effect in Si/SiGe quantum wells grown by ultra high vacuum chemical vapor deposition

PubMed Central

Wang, Rui; Lu, Fen; Fan, Wei Jun; Liu, Chong Yang; Loh, Ter-Hoe; Nguyen, Hoai Son; Narayanan, Balasubramanian

2007-01-01

Si/Si0.66Ge0.34coupled quantum well (CQW) structures with different barrier thickness of 40, 4 and 2 nm were grown on Si substrates using an ultra high vacuum chemical vapor deposition (UHV-CVD) system. The samples were characterized using high resolution x-ray diffraction (HRXRD), cross-sectional transmission electron microscopy (XTEM) and photoluminescence (PL) spectroscopy. Blue shift in PL peak energy due to interwell coupling was observed in the CQWs following increase in the Si barrier thickness. The Si/SiGe heterostructure growth process and theoretical band structure model was validated by comparing the energy of the no-phonon peak calculated by the 6 + 2-bandk·pmethod with experimental PL data. Close agreement between theoretical calculations and experimental data was obtained.

Infrared spectroscopic and theoretical study of the HC2n+1O+ (n = 2-5) cations

NASA Astrophysics Data System (ADS)

Jin, Jiaye; Li, Wei; Liu, Yuhong; Wang, Guanjun; Zhou, Mingfei

2017-06-01

The carbon chain cations, HC2n+1O+ (n = 2-5), are produced via pulsed laser vaporization of a graphite target in supersonic expansions containing carbon monoxide and hydrogen. The infrared spectra are measured via mass-selected infrared photodissociation spectroscopy of the CO "tagged" [HC2n+1O.CO]+ cation complexes in the 1600-3500 cm-1 region. The geometries and electronic ground states of these cation complexes are determined by their infrared spectra compared to the predications of theoretical calculations. All of the HC2n+1O+ (n = 2-5) core cations are characterized to be linear carbon chain derivatives terminated by hydrogen and oxygen, which have the closed-shell singlet ground states with polyyne-like carbon chain structures.

Resonant scattering of green light enabled by Ag@TiO2 and its application in a green light projection screen.

PubMed

Ye, Yiyang; Chen, Tupei; Zhen, Juyuan; Xu, Chen; Zhang, Jun; Li, Huakai

2018-02-01

The ability to selectively scatter green light is essential for an RGB transparent projection display, and this can be achieved by a silver-core, titania-shell nanostructure (Ag@TiO 2 ), based on the metallic nanoparticle's localized surface plasmon resonance. The ability to selectively scatter green light is shown in a theoretical design, in which structural optimization is included, and is then experimentally verified by characterization of a transparent film produced by dispersing such nanoparticles in a polymer matrix. A visual assessesment indicates that a high-quality green image can be clearly displayed on the transparent film. For completeness, a theoretical design for selective scattering of red light based on Ag@TiO 2 is also shown.

Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites

DOE PAGES

Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina; ...

2018-03-23

In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3) hybrid inorganic-organic perovskite and its binary phase PbI 2. The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. Furthermore, the theoretical analysis complementing experimental observationsmore » provides the conceptual insights required for a full characterization of this complex material.« less

Dark matter candidates

NASA Technical Reports Server (NTRS)

Turner, Michael S.

1989-01-01

The types of particles which may provide the nonluminous mass required by big-bang cosmological models are listed and briefly characterized. The observational evidence for the existence of dark matter (outweighing the luminous component by at least a factor of 10) is reviewed; the theoretical arguments favoring mainly nonbaryonic dark matter are summarized; and particular attention is given to weakly interacting massive particles (WIMPs) remaining as relics from the early universe. The WIMPs are classified as thermal relics (heavy stable neutrinos and lighter neutralinos), asymmetric relics (including baryons), nonthermal relics (superheavy magnetic monopoles, axions, and soliton stars), and truly exotic relics (relativistic debris or vacuum energy). Explanations for the current apparent baryon/exotica ratio of about 0.1 in different theoretical scenarios are considered, and the problems of experimental and/or observational dark-matter detection are examined.

Some issues for blast from a structural reactive material solid

NASA Astrophysics Data System (ADS)

Zhang, F.

2018-07-01

Structural reactive material (SRM) is consolidated from a mixture of micro- or nanometric reactive metals and metal compounds to the mixture theoretical maximum density. An SRM can thus possess a higher energy density, relying on various exothermic reactions, and higher mechanical strength and heat resistance than that of conventional CHNO explosives. Progress in SRM solid studies is reviewed specifically as an energy source for air blast through the reaction of fine SRM fragments under explosive loading. This includes a baseline SRM solid explosion characterization, material properties of an SRM solid, and its dynamic fine fragmentation mechanisms and fragment reaction mechanisms. The overview is portrayed mainly from the author's own experimental studies combined with theoretical and numerical explanation. These advances have laid down some fundamentals for the next stage of developments.

The OH-initiated atmospheric oxidation of divinyl sulfoxide: A theoretical investigation on the reaction mechanism

NASA Astrophysics Data System (ADS)

Zhang, Weichao; Zhang, Dongju

2012-08-01

The potential energy surfaces for the OH + divinyl sulfoxide reaction in the presence of O2/NO are theoretically characterized at the CCSD(T)/6-311+G(d,p)//BH&HLYP/6-311++G(d,p)+ZPE level of theory. Various possible pathways including the direct hydrogen abstraction channels and the addition-elimination channels are considered. The calculations show that the exclusive feasible entrance channel is the formation of adduct CH2(OH)CHS(O)CHdbnd CH2 (IM1) in the initial reaction pathways. In the atmosphere, the newly formed adduct IM1 can further react with O2/NO to form the dominant products HCHO + C(O)HS(O)CHdbnd CH2 (P9). The calculated results confirm the experimental studies.

Recent Progress on the VASIMR

NASA Technical Reports Server (NTRS)

ChangDiaz, Franklin R.; Squire, J. P.; Ilin, A. V.; Jacobson, V. T.; Glover, T. W.; Baity, F. W.; Carter, M. D.; Goulding, R. H.; Breizman, B. N.

1999-01-01

Experimental and theoretical studies on the Variable Specific Impulse Magnetoplasma Rocket (VASIMR) have continued through a NASA led collaborative program involving several research groups. In the experimental area, performance characterization of the VASIMR helicon plasma source has been obtained over a portion of the parameter space, with helium and hydrogen propellant. Density (10(exp 18) - 10(exp 19)/ cubic meter) and temperature (5 eV) were measured at moderate degree of ionization in two separate experimental devices. Helicon design improvement and optimization will be discussed. Experiments with the ion cyclotron resonance heating (ICRH) subsection have begun and preliminary results will be discussed. Theoretical picture and integrated numerical simulation continue to be refined to account for the main physics elements of the VASIMR, including RF absorption and particle acceleration with subsequent detachment in the magnetic nozzle.

Quantitative surface topography determination by Nomarski reflection microscopy. 2: Microscope modification, calibration, and planar sample experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hartman, J.S.; Gordon, R.L.; Lessor, D.L.

1980-09-01

The application of reflective Nomarski differential interference contrast microscopy for the determination of quantitative sample topography data is presented. The discussion includes a review of key theoretical results presented previously plus the experimental implementation of the concepts using a commercial Momarski microscope. The experimental work included the modification and characterization of a commercial microscope to allow its use for obtaining quantitative sample topography data. System usage for the measurement of slopes on flat planar samples is also discussed. The discussion has been designed to provide the theoretical basis, a physical insight, and a cookbook procedure for implementation to allow thesemore » results to be of value to both those interested in the microscope theory and its practical usage in the metallography laboratory.« less

PREFACE: The International Workshop on Positron Studies of Defects 2014

NASA Astrophysics Data System (ADS)

Sugita, Kazuki; Shirai, Yasuharu

2016-01-01

The International Workshop on Positron Studies of Defects 2014 (PSD-14) was held in Kyoto, Japan from 14-19 September, 2014. The PSD Workshop brought together positron scientists interested in studying defects to an international platform for presenting and discussing recent results and achievements, including new experimental and theoretical methods in the field. The workshop topics can be characterized as follows: • Positron studies of defects in semiconductors and oxides • Positron studies of defects in metals • New experimental methods and equipment • Theoretical calculations and simulations of momentum distributions, positron lifetimes and other characteristics for defects • Positron studies of defects in combination with complementary methods • Positron beam studies of defects at surfaces, interfaces, in sub-surface regions and thin films • Nanostructures and amorphous materials

Some issues for blast from a structural reactive material solid

NASA Astrophysics Data System (ADS)

Zhang, F.

2018-03-01

Structural reactive material (SRM) is consolidated from a mixture of micro- or nanometric reactive metals and metal compounds to the mixture theoretical maximum density. An SRM can thus possess a higher energy density, relying on various exothermic reactions, and higher mechanical strength and heat resistance than that of conventional CHNO explosives. Progress in SRM solid studies is reviewed specifically as an energy source for air blast through the reaction of fine SRM fragments under explosive loading. This includes a baseline SRM solid explosion characterization, material properties of an SRM solid, and its dynamic fine fragmentation mechanisms and fragment reaction mechanisms. The overview is portrayed mainly from the author's own experimental studies combined with theoretical and numerical explanation. These advances have laid down some fundamentals for the next stage of developments.

Spectroscopic Studies of Pre-Biotic Carbon Chemistry

NASA Technical Reports Server (NTRS)

Blake, Geoffrey A.

2003-01-01

As described in the original proposal and in our progress reports, research in the Blake group supported by the Exobiology program seeks to understand the pre-biotic chemistry of carbon along with that of other first- and second-row elements from the earliest stages of star formation through the development of planetary systems. The major tool used is spectroscopy, and the program has observational, laboratory, and theoretical components. The observational and theoretical programs are concerned primarily with a quantitative assessment of the chemical budgets of the biogenic elements in the circumstellar environment of forming stars and planetary systems, while the laboratory work is focused on the complex species that characterize the pre-biotic chemistry of carbon. We outline below our results over the past year acquired, in part, with Exobiology support.

Plasmonic Ag nanostructures on thin substrates for enhanced energy harvesting

NASA Astrophysics Data System (ADS)

Osgood, R. M.; Giardini, S. A.; Carlson, J. B.; Gear, C.; Diest, K.; Rothschild, M.; Fernandes, G. E.; Xu, J.; Kooi, S.; Periasamy, P.; O'Hayre, R.; Parilla, P.; Berry, J.; Ginley, D.

2013-09-01

Nanoparticles and nanostructures with plasmonic resonances are currently being employed to enhance the efficiency of solar cells. Ag stripe arrays have been shown theoretically to enhance the short-circuit current of thin silicon layers. Such Ag stripes are combined with 200 nm long and 60 nm wide "teeth", which act as nanoantennas, and form vertical rectifying metal-insulator-metal (MIM) nanostructures on metallic substrates coated with thin oxides, such as Nb/NbOx films. We characterize experimentally and theoretically the visible and near-infrared spectra of these "stripeteeth" arrays, which act as microantenna arrays for energy harvesting and detection, on silicon substrates. Modeling the stripe-teeth arrays predicts a substantial net a.c. voltage across the MIM diode, even when the stripe-teeth microrectenna arrays are illuminated at normal incidence.

Statistical behavior of ten million experimental detection limits

NASA Astrophysics Data System (ADS)

Voigtman, Edward; Abraham, Kevin T.

2011-02-01

Using a lab-constructed laser-excited fluorimeter, together with bootstrapping methodology, the authors have generated many millions of experimental linear calibration curves for the detection of rhodamine 6G tetrafluoroborate in ethanol solutions. The detection limits computed from them are in excellent agreement with both previously published theory and with comprehensive Monte Carlo computer simulations. Currie decision levels and Currie detection limits, each in the theoretical, chemical content domain, were found to be simply scaled reciprocals of the non-centrality parameter of the non-central t distribution that characterizes univariate linear calibration curves that have homoscedastic, additive Gaussian white noise. Accurate and precise estimates of the theoretical, content domain Currie detection limit for the experimental system, with 5% (each) probabilities of false positives and false negatives, are presented.

Characteristics and limitations of GPS L1 observations from submerged antennas - Theoretical investigation in snow, ice, and freshwater and practical observations within a freshwater layer

NASA Astrophysics Data System (ADS)

Steiner, Ladina; Meindl, Michael; Geiger, Alain

2018-05-01

Observations from a submerged GNSS antenna underneath a snowpack need to be analyzed to investigate its potential for snowpack characterization. The magnitude of the main interaction processes involved in the GPS L1 signal propagation through different layers of snow, ice, or freshwater is examined theoretically in the present paper. For this purpose, the GPS signal penetration depth, attenuation, reflection, refraction as well as the excess path length are theoretically investigated. Liquid water exerts the largest influence on GPS signal propagation through a snowpack. An experiment is thus set up with a submerged geodetic GPS antenna to investigate the influence of liquid water on the GPS observations. The experimental results correspond well with theory and show that the GPS signal penetrates the liquid water up to three centimeters. The error in the height component due to the signal propagation delay in water can be corrected with a newly derived model. The water level above the submerged antenna could also be estimated.

Benzocaine complexation with p-sulfonic acid calix[n]arene: experimental ((1) H-NMR) and theoretical approaches.

PubMed

Arantes, Lucas M; Varejão, Eduardo V V; Pelizzaro-Rocha, Karin J; Cereda, Cíntia M S; de Paula, Eneida; Lourenço, Maicon P; Duarte, Hélio A; Fernandes, Sergio A

2014-05-01

The aim of this work was to study the interaction between the local anesthetic benzocaine and p-sulfonic acid calix[n]arenes using NMR and theoretical calculations and to assess the effects of complexation on cytotoxicity of benzocaine. The architectures of the complexes were proposed according to (1) H NMR data (Job plot, binding constants, and ROESY) indicating details on the insertion of benzocaine in the cavity of the calix[n]arenes. The proposed inclusion compounds were optimized using the PM3 semiempirical method, and the electronic plus nuclear repulsion energy contributions were performed at the DFT level using the PBE exchange/correlation functional and the 6-311G(d) basis set. The remarkable agreement between experimental and theoretical approaches adds support to their use in the structural characterization of the inclusion complexes. In vitro cytotoxic tests showed that complexation intensifies the intrinsic toxicity of benzocaine, possibly by increasing the water solubility of the anesthetic and favoring its partitioning inside of biomembranes. © 2013 John Wiley & Sons A/S.

Toward a Physical Characterization of Raindrop Collision Outcome Regimes

NASA Technical Reports Server (NTRS)

Testik, F. Y.; Barros, Ana P.; Bilven, Francis L.

2011-01-01

A comprehensive raindrop collision outcome regime diagram that delineates the physical conditions associated with the outcome regimes (i.e., bounce, coalescence, and different breakup types) of binary raindrop collisions is proposed. The proposed diagram builds on a theoretical regime diagram defined in the phase space of collision Weber numbers We and the drop diameter ratio p by including critical angle of impact considerations. In this study, the theoretical regime diagram is first evaluated against a comprehensive dataset for drop collision experiments representative of raindrop collisions in nature. Subsequently, the theoretical regime diagram is modified to explicitly describe the dominant regimes of raindrop interactions in (We, p) by delineating the physical conditions necessary for the occurrence of distinct types of collision-induced breakup (neck/filament, sheet, disk, and crown breakups) based on critical angle of impact consideration. Crown breakup is a subtype of disk breakup for lower collision kinetic energy that presents distinctive morphology. Finally, the experimental results are analyzed in the context of the comprehensive collision regime diagram, and conditional probabilities that can be used in the parameterization of breakup kernels in stochastic models of raindrop dynamics are provided.

Constrained orbital intercept-evasion

NASA Astrophysics Data System (ADS)

Zatezalo, Aleksandar; Stipanovic, Dusan M.; Mehra, Raman K.; Pham, Khanh

2014-06-01

An effective characterization of intercept-evasion confrontations in various space environments and a derivation of corresponding solutions considering a variety of real-world constraints are daunting theoretical and practical challenges. Current and future space-based platforms have to simultaneously operate as components of satellite formations and/or systems and at the same time, have a capability to evade potential collisions with other maneuver constrained space objects. In this article, we formulate and numerically approximate solutions of a Low Earth Orbit (LEO) intercept-maneuver problem in terms of game-theoretic capture-evasion guaranteed strategies. The space intercept-evasion approach is based on Liapunov methodology that has been successfully implemented in a number of air and ground based multi-player multi-goal game/control applications. The corresponding numerical algorithms are derived using computationally efficient and orbital propagator independent methods that are previously developed for Space Situational Awareness (SSA). This game theoretical but at the same time robust and practical approach is demonstrated on a realistic LEO scenario using existing Two Line Element (TLE) sets and Simplified General Perturbation-4 (SGP-4) propagator.

Experimental and theoretical study of the absorption properties of thiolated diamondoids

NASA Astrophysics Data System (ADS)

Landt, Lasse; Bostedt, Christoph; Wolter, David; Möller, Thomas; Dahl, Jeremy E. P.; Carlson, Robert M. K.; Tkachenko, Boryslav A.; Fokin, Andrey A.; Schreiner, Peter R.; Kulesza, Alexander; Mitrić, Roland; Bonačić-Koutecký, Vlasta

2010-04-01

Nanoscale hybrid systems are a new class of molecular aggregates that offer numerous new possibilities in materials design. Diamondoid thiols are promising nanoscale building blocks for such hybrid systems. They allow the incorporation of functional groups and the investigation of their effects on the unique materials' properties of diamondoids. Here we combine experimental data with ab initio theory to explore the optical properties of diamondoid thiols and their dependence on size and shape. Agreement between theoretically and experimentally obtained absorption spectra allows the identification of the nature of the optical transitions that are responsible for some photophysical and photochemical processes. We show that the optical properties of diamondoid thiols in the deep UV regime depend on the functionalization site but are largely size independent. Our findings provide an explanation for the disappearance of diamondoid UV photoluminescence upon thiolation for smaller diamondoids. However, our theoretical results indicate that for larger diamondoid thiols beyond the critical size of six diamondoid cages the lowest energy transitions are characterized by diamondoidlike states suggesting that UV luminescence may be regained.

Effect of foam on temperature prediction and heat recovery potential from biological wastewater treatment.

PubMed

Corbala-Robles, L; Volcke, E I P; Samijn, A; Ronsse, F; Pieters, J G

2016-05-15

Heat is an important resource in wastewater treatment plants (WWTPs) which can be recovered. A prerequisite to determine the theoretical heat recovery potential is an accurate heat balance model for temperature prediction. The insulating effect of foam present on the basin surface and its influence on temperature prediction were assessed in this study. Experiments were carried out to characterize the foam layer and its insulating properties. A refined dynamic temperature prediction model, taking into account the effect of foam, was set up. Simulation studies for a WWTP treating highly concentrated (manure) wastewater revealed that the foam layer had a significant effect on temperature prediction (3.8 ± 0.7 K over the year) and thus on the theoretical heat recovery potential (30% reduction when foam is not considered). Seasonal effects on the individual heat losses and heat gains were assessed. Additionally, the effects of the critical basin temperature above which heat is recovered, foam thickness, surface evaporation rate reduction and the non-absorbed solar radiation on the theoretical heat recovery potential were evaluated. Copyright © 2016 Elsevier Ltd. All rights reserved.

Information-theoretic decomposition of embodied and situated systems.

PubMed

Da Rold, Federico

2018-07-01

The embodied and situated view of cognition stresses the importance of real-time and nonlinear bodily interaction with the environment for developing concepts and structuring knowledge. In this article, populations of robots controlled by an artificial neural network learn a wall-following task through artificial evolution. At the end of the evolutionary process, time series are recorded from perceptual and motor neurons of selected robots. Information-theoretic measures are estimated on pairings of variables to unveil nonlinear interactions that structure the agent-environment system. Specifically, the mutual information is utilized to quantify the degree of dependence and the transfer entropy to detect the direction of the information flow. Furthermore, the system is analyzed with the local form of such measures, thus capturing the underlying dynamics of information. Results show that different measures are interdependent and complementary in uncovering aspects of the robots' interaction with the environment, as well as characteristics of the functional neural structure. Therefore, the set of information-theoretic measures provides a decomposition of the system, capturing the intricacy of nonlinear relationships that characterize robots' behavior and neural dynamics. Copyright © 2018 Elsevier Ltd. All rights reserved.

Design and characterization of a magnetoelastic sensor for the detection of biological agents

NASA Astrophysics Data System (ADS)

Shen, Wen; Mathison, Leslie C.; Petrenko, Valery A.; Chin, Bryan A.

2010-01-01

This paper presents the design and development of a free-standing, magnetoelastic biosensor. The detection principle is presented and various resonance characteristics of the sensor are discussed. Experimental measurements of the sensor resonance frequencies agree with theoretical predictions. The influence of the external magnetic field on the resonance behaviour of the sensor was studied and the optimum dc magnetic fields for best sensitivity in air and in water solutions for 2000 × 400 × 15 µm (2 mm) sensors and 1000 × 200 × 15 µm (1 mm) size sensors were determined to be 75 Oe and 38 Oe, respectively. Both theoretical prediction and experimental results show that smaller sensors have greater mass sensitivity and can theoretically detect mass as small as one biological spore. The sensor platform was immobilized with JRB7 phages for specific, in vitro detection of B. anthracis spores. Real-time detection of spores suspended in water was demonstrated using a flowing system. The 1 mm and 2 mm sensors were found to have a detection limit of 104 spores ml-1 and 105 spores ml-1, respectively.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene.

PubMed

Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C-H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mackie, Cameron J., E-mail: mackie@strw.leidenuniv.nl; Candian, Alessandra; Tielens, Alexander G. G. M.

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesianmore » derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C–H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.« less

Injection and waveguiding properties in SU8 nanotubes for sub-wavelength regime propagation and nanophotonics integration

NASA Astrophysics Data System (ADS)

Bigeon, John; Huby, Nolwenn; Duvail, Jean-Luc; Bêche, Bruno

2014-04-01

We report photonic concepts related to injection and sub-wavelength propagation in nanotubes, an unusual but promising geometry for highly integrated photonic devices. Theoretical simulation by the finite domain time-dependent (FDTD) method was first used to determine the features of the direct light injection and sub-wavelength propagation regime within nanotubes. Then, the injection into nanotubes of SU8, a photoresist used for integrated photonics, was successfully achieved by using polymer microlensed fibers with a sub-micronic radius of curvature, as theoretically expected from FDTD simulations. The propagation losses in a single SU8 nanotube were determined by using a comprehensive set-up and a protocol for optical characterization. The attenuation coefficient has been evaluated at 1.25 dB mm-1 by a cut-back method transposed to such nanostructures. The mechanisms responsible for losses in nanotubes were identified with FDTD theoretical support. Both injection and cut-back methods developed here are compatible with any sub-micronic structures. This work on SU8 nanotubes suggests broader perspectives for future nanophotonics.

Injection and waveguiding properties in SU8 nanotubes for sub-wavelength regime propagation and nanophotonics integration.

PubMed

Bigeon, John; Huby, Nolwenn; Duvail, Jean-Luc; Bêche, Bruno

2014-05-21

We report photonic concepts related to injection and sub-wavelength propagation in nanotubes, an unusual but promising geometry for highly integrated photonic devices. Theoretical simulation by the finite domain time-dependent (FDTD) method was first used to determine the features of the direct light injection and sub-wavelength propagation regime within nanotubes. Then, the injection into nanotubes of SU8, a photoresist used for integrated photonics, was successfully achieved by using polymer microlensed fibers with a sub-micronic radius of curvature, as theoretically expected from FDTD simulations. The propagation losses in a single SU8 nanotube were determined by using a comprehensive set-up and a protocol for optical characterization. The attenuation coefficient has been evaluated at 1.25 dB mm(-1) by a cut-back method transposed to such nanostructures. The mechanisms responsible for losses in nanotubes were identified with FDTD theoretical support. Both injection and cut-back methods developed here are compatible with any sub-micronic structures. This work on SU8 nanotubes suggests broader perspectives for future nanophotonics.

Interfacial effect on physical properties of composite media: Interfacial volume fraction with non-spherical hard-core-soft-shell-structured particles.

PubMed

Xu, Wenxiang; Duan, Qinglin; Ma, Huaifa; Chen, Wen; Chen, Huisu

2015-11-02

Interfaces are known to be crucial in a variety of fields and the interfacial volume fraction dramatically affects physical properties of composite media. However, it is an open problem with great significance how to determine the interfacial property in composite media with inclusions of complex geometry. By the stereological theory and the nearest-surface distribution functions, we first propose a theoretical framework to symmetrically present the interfacial volume fraction. In order to verify the interesting generalization, we simulate three-phase composite media by employing hard-core-soft-shell structures composed of hard mono-/polydisperse non-spherical particles, soft interfaces, and matrix. We numerically derive the interfacial volume fraction by a Monte Carlo integration scheme. With the theoretical and numerical results, we find that the interfacial volume fraction is strongly dependent on the so-called geometric size factor and sphericity characterizing the geometric shape in spite of anisotropic particle types. As a significant interfacial property, the present theoretical contribution can be further drawn into predicting the effective transport properties of composite materials.

Interfacial effect on physical properties of composite media: Interfacial volume fraction with non-spherical hard-core-soft-shell-structured particles

PubMed Central

Xu, Wenxiang; Duan, Qinglin; Ma, Huaifa; Chen, Wen; Chen, Huisu

2015-01-01

Interfaces are known to be crucial in a variety of fields and the interfacial volume fraction dramatically affects physical properties of composite media. However, it is an open problem with great significance how to determine the interfacial property in composite media with inclusions of complex geometry. By the stereological theory and the nearest-surface distribution functions, we first propose a theoretical framework to symmetrically present the interfacial volume fraction. In order to verify the interesting generalization, we simulate three-phase composite media by employing hard-core-soft-shell structures composed of hard mono-/polydisperse non-spherical particles, soft interfaces, and matrix. We numerically derive the interfacial volume fraction by a Monte Carlo integration scheme. With the theoretical and numerical results, we find that the interfacial volume fraction is strongly dependent on the so-called geometric size factor and sphericity characterizing the geometric shape in spite of anisotropic particle types. As a significant interfacial property, the present theoretical contribution can be further drawn into predicting the effective transport properties of composite materials. PMID:26522701

[The contribution of L.G. Ramensky theoretical legacy to modern vegetation science (to the 130 anniversary of the scientist's birth)].

PubMed

Mirkin, B M; Naumova, L G

2015-01-01

L.G. Ramensky (1884-1953) was an outstanding Soviet geobotanist of the first part of XX century. Considered is his theoretical legacy and its contribution to modern vegetation science. L.G. Ramensky formulated the principle of vegetation continuum based on which the modern paradigm of vegetation science has been put into shape. The scientist made a contribution to the development of such important theoretical conceptions as types of plant strategy, coenosis and coenobiosis (coexistence of species), patterns of interannual variability in plant communities, ecological successions. The unique ecological scales were established by L.G. Ramensky that characterize the distribution of 1400 species over the gradients of soil moistening, richness, and salinization as well as moistening variability, pastoral digression, and alluvial intensity. He came out against mechanistic notions by V.N. Sukachev on a biogeocoenosis structure. The scientist did not offer his own method of plant communities classification but his well-reasoned criticism of dominant classification played a great role in adoption of floristical classification principles (Braun-Blanquet approach) by phytocenology in our country.

[Learning strategies of autonomous medical students].

PubMed

Márquez U, Carolina; Fasce H, Eduardo; Ortega B, Javiera; Bustamante D, Carolina; Pérez V, Cristhian; Ibáñez G, Pilar; Ortiz M, Liliana; Espinoza P, Camila; Bastías V, Nancy

2015-12-01

Understanding how autonomous students are capable of regulating their own learning process is essential to develop self-directed teaching methods. To understand how self-directed medical students approach learning in medical schools at University of Concepción, Chile. A qualitative and descriptive study, performed according to Grounded Theory guidelines, following Strauss & Corbin was performed. Twenty medical students were selected by the maximum variation sampling method. The data collection technique was carried out by a semi-structured thematic interview. Students were interviewed by researchers after an informed consent procedure. Data were analyzed by the open coding method using Atlas-ti 7.5.2 software. Self-directed learners were characterized by being good planners and managing their time correctly. Students performed a diligent selection of contents to study based on reliable literature sources, theoretical relevance and type of evaluation. They also emphasized the discussion of clinical cases, where theoretical contents can be applied. This modality allows them to gain a global view of theoretical contents, to verbalize knowledge and to obtain a learning feedback. The learning process of autonomous students is intentional and planned.

Rational design of a molecularly imprinted polymer for dinotefuran: theoretical and experimental studies aimed at the development of an efficient adsorbent for microextraction by packed sorbent.

PubMed

Silva, Camilla Fonseca; Borges, Keyller Bastos; do Nascimento, Clebio Soares

2017-12-18

In this work, we studied theoretically the formation process of a molecularly imprinted polymer (MIP) for dinotefuran (DNF), testing distinct functional monomers (FM) in various solvents through density functional theory calculations. The results revealed that the best conditions for MIP synthesis were established with methacrylic acid (MAA) as FM in a 1 : 4 stoichiometry and with chloroform as the solvent. This protocol showed the most favourable stabilization energies for the pre-polymerization complexes. Furthermore, the formation of the FM/template complex is enthalpy driven and the occurrence of hydrogen bonds between the DNF and MAA plays a major role in the complex stability. To confirm the theoretical results, MIP was experimentally synthesized considering the best conditions found at the molecular level and characterized by scanning electron microscopy and thermogravimetric analysis. After that, the synthesized material was efficiently employed in microextraction by packed sorbent combined with high-performance liquid chromatography in a preliminary study of the recovery of DNF from water and artificial saliva samples.

Isolation and spectral characterization of thermally generated multi-Z-isomers of lycopene and the theoretically preferred pathway to di-Z-isomers.

PubMed

Honda, Masaki; Kudo, Tatsuya; Kuwa, Takahiro; Higashiura, Takuma; Fukaya, Tetsuya; Inoue, Yoshinori; Kitamura, Chitoshi; Takehara, Munenori

2017-02-01

Lycopene has a large number of geometric isomers caused by E/Z isomerization at arbitrary sites within the 11 conjugated double bonds, offering varying characteristics related to features such as antioxidant capacity and bioavailability. However, the geometric structures of only a few lycopene Z-isomers have been thoroughly identified from natural sources. In this study, seven multi-Z-isomers of lycopene, (9Z,13'Z)-, (5Z,13Z,9'Z)-, (9Z,9'Z)-, (5Z,13'Z)-, (5Z,9'Z)-, (5Z,9Z,5'Z)-, and (5Z,9Z)-lycopene, were obtained from tomato samples by thermal isomerization, and then isolated by elaborate chromatography, and fully assigned using proton nuclear magnetic resonance. Moreover, the theoretically preferred pathway from (all-E)-lycopene to di-Z-isomers was examined with a computational approach using a Gaussian program. Fine-tuning of the HPLC separation conditions led to the discovery of novel multi-Z-isomers, and whose formation was supported by advanced theoretical calculations.

Low loss GaN waveguides at the visible spectral wavelengths for integrated photonics applications.

PubMed

Chen, Hong; Fu, Houqiang; Huang, Xuanqi; Zhang, Xiaodong; Yang, Tsung-Han; Montes, Jossue A; Baranowski, Izak; Zhao, Yuji

2017-12-11

We perform comprehensive studies on the fundamental loss mechanisms in III-nitride waveguides in the visible spectral region. Theoretical analysis shows that free carrier loss dominates for GaN under low photon power injection. When optical power increases, the two photon absorption loss becomes important and eventually dominates when photon energy above half-bandgap of GaN. When the dimensions of the waveguides reduce, the sidewall scattering loss will start to dominate. To verify the theoretical results, a high performance GaN-on-sapphire waveguide was fabricated and characterized. Experimental results are consistent with the theoretical findings, showing that under high power injection the optical loss changed significantly for GaN waveguides. A low optical loss ~2 dB/cm was achieved on the GaN waveguide, which is the lowest value ever reported for the visible spectral range. The results and fabrication processes developed in this work pave the way for the development of III-nitride integrated photonics in the visible and potentially ultraviolet spectral range for nonlinear optics and quantum photonics applications.

First principles modeling of the metal-electrolyte interface: A novel approach to the study of the electrochemical interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fernandez-Serra, Maria Victoria

2016-09-12

The research objective of this proposal is the computational modeling of the metal-electrolyte interface purely from first principles. The accurate calculation of the electrostatic potential at electrically biased metal-electrolyte interfaces is a current challenge for periodic “ab-initio” simulations. It is also an essential requisite for predicting the correspondence between the macroscopic voltage and the microscopic interfacial charge distribution in electrochemical fuel cells. This interfacial charge distribution is the result of the chemical bonding between solute and metal atoms, and therefore cannot be accurately calculated with the use of semi-empirical classical force fields. The project aims to study in detail themore » structure and dynamics of aqueous electrolytes at metallic interfaces taking into account the effect of the electrode potential. Another side of the project is to produce an accurate method to simulate the water/metal interface. While both experimental and theoretical surface scientists have made a lot of progress on the understanding and characterization of both atomistic structures and reactions at the solid/vacuum interface, the theoretical description of electrochemical interfaces is still lacking behind. A reason for this is that a complete and accurate first principles description of both the liquid and the metal interfaces is still computationally too expensive and complex, since their characteristics are governed by the explicit atomic and electronic structure built at the interface as a response to environmental conditions. This project will characterize in detail how different theoretical levels of modeling describer the metal/water interface. In particular the role of van der Waals interactions will be carefully analyzed and prescriptions to perform accurate simulations will be produced.« less

Laser-Induced Translative Hydrodynamic Mass Snapshots: Noninvasive Characterization and Predictive Modeling via Mapping at Nanoscale

NASA Astrophysics Data System (ADS)

Wang, X. W.; Kuchmizhak, A. A.; Li, X.; Juodkazis, S.; Vitrik, O. B.; Kulchin, Yu. N.; Zhakhovsky, V. V.; Danilov, P. A.; Ionin, A. A.; Kudryashov, S. I.; Rudenko, A. A.; Inogamov, N. A.

2017-10-01

Subwavelength structures (meta-atoms) with artificially engineered permittivity and permeability have shown promising applications for guiding and controlling the flow of electromagnetic energy on the nanoscale. Ultrafast laser nanoprinting emerges as a promising single-step, green and flexible technology in fabricating large-area arrays of meta-atoms through the translative or ablative modification of noble-metal thin films. Ultrafast laser energy deposition in noble-metal films produces irreversible, intricate nanoscale translative mass redistributions after resolidification of the transient thermally assisted hydrodynamic melt perturbations. Such mass redistribution results in the formation of a radially symmetric frozen surface with modified hidden nanofeatures, which strongly affect the optical response harnessed in plasmonic sensing and nonlinear optical applications. Here, we demonstrate that side-view electron microscopy and ion-beam cross sections together with low-energy electron x-ray dispersion microscopy provide exact information about such three-dimensional patterns, enabling an accurate acquisition of their cross-sectional mass distributions. Such nanoscale solidified structures are theoretically modeled, considering the underlying physical processes associated with laser-induced energy absorption, electron-ion energy exchange, acoustic relaxation, and hydrodynamic flows. A theoretical approach, separating slow and fast physical processes and combining hybrid analytical two-temperature calculations, scalable molecular-dynamics simulations, and a semianalytical thin-shell model is synergistically applied. These advanced characterization approaches are required for a detailed modeling of near-field electromagnetic response and pave the way to a fully automated noninvasive in-line control of a high-throughput and large-scale laser fabrication. This theoretical modeling provides an accurate prediction of scales and topographies of the laser-fabricated meta-atoms and metasurfaces.

Engineering optical properties using plasmonic nanostructures

NASA Astrophysics Data System (ADS)

Tamma, Venkata Ananth

Plasmonic nanostructures can be engineered to take on unusual optical properties not found in natural materials. The optical responses of plasmonic materials are functions of the structural parameters and symmetry of the nanostructures, material parameters of the nanostructure and its surroundings and the incidence angle, frequency and polarization state of light. The scattering and hence the visibility of an object could be reduced by coating it with a plasmonic material. In this thesis, presented is an optical frequency scattering cancelation device composed of a silicon nanorod coated by a plasmonic gold nanostructure. The principle of operation was theoretically analyzed using Mie theory and the device design was verified by extensive numerical simulations. The device was fabricated using a combination of nanofabrication techniques such as electron beam lithography and focused ion beam milling. The optical responses of the scattering cancelation device and a control sample of bare silicon rod were directly visualized using near-field microscopy coupled with heterodyne interferometric detection. The experimental results were analyzed and found to match very well with theoretical prediction from numerical simulations thereby validating the design principles and our implementation. Plasmonic nanostructures could be engineered to exhibit unique optical properties such as Fano resonance characterized by narrow asymmetrical lineshape. We present dynamic tuning and symmetry lowering of Fano resonances in plasmonic nanostructures fabricated on flexible substrates. The tuning of Fano resonance was achieved by application of uniaxial mechanical stress. The design of the nanostructures was facilitated by extensive numerical simulations and the symmetry lowering was analyzed using group theoretical methods. The nanostructures were fabricated using electron beam lithography and optically characterized for various mechanical stress. The experimental results were in good agreement with the numerical simulations. The mechanically tunable plasmonic nanostructure could serve as a platform for dynamically tunable nanophotonic devices such as sensors and tunable filters.

Prefission Constriction of Golgi Tubular Carriers Driven by Local Lipid Metabolism: A Theoretical Model

PubMed Central

Shemesh, Tom; Luini, Alberto; Malhotra, Vivek; Burger, Koert N. J.; Kozlov, Michael M.

2003-01-01

Membrane transport within mammalian cells is mediated by small vesicular as well as large pleiomorphic transport carriers (TCs). A major step in the formation of TCs is the creation and subsequent narrowing of a membrane neck connecting the emerging carrier with the initial membrane. In the case of small vesicular TCs, neck formation may be directly induced by the coat proteins that cover the emerging vesicle. However, the mechanism underlying the creation and narrowing of a membrane neck in the generation of large TCs remains unknown. We present a theoretical model for neck formation based on the elastic model of membranes. Our calculations suggest a lipid-driven mechanism with a central role for diacylglycerol (DAG). The model is applied to a well-characterized in vitro system that reconstitutes TC formation from the Golgi complex, namely the pearling and fission of Golgi tubules induced by CtBP/BARS, a protein that catalyzes the conversion of lysophosphatidic acid into phosphatidic acid. In view of the importance of a PA-DAG cycle in the formation of Golgi TCs, we assume that the newly formed phosphatidic acid undergoes rapid dephosphorylation into DAG. DAG possesses a unique molecular shape characterized by an extremely large negative spontaneous curvature, and it redistributes rapidly between the membrane monolayers and along the membrane surface. Coupling between local membrane curvature and local lipid composition results, by mutual enhancement, in constrictions of the tubule into membrane necks, and a related inhomogeneous lateral partitioning of DAG. Our theoretical model predicts the exact dimensions of the constrictions observed in the pearling Golgi tubules. Moreover, the model is able to explain membrane neck formation by physiologically relevant mole fractions of DAG. PMID:14645071

Theoretical study of the local structures and the EPR parameters for RLNKB glasses with VO2+ and Cu2+ dopants

NASA Astrophysics Data System (ADS)

Ding, Chang-Chun; Wu, Shao-Yi; Wu, Li-Na; Zhang, Li-Juan; Peng, Li; Wu, Ming-He; Teng, Bao-Hua

2018-02-01

The electron paramagnetic resonance (EPR) parameters and local structures for impurities VO2+ and Cu2+ in RO-Li2O-Na2O-K2O-B2O3 (RLNKB; R = Zn, Mg, Sr and Ba) glasses are theoretically investigated by using the perturbation formulas of the EPR parameters for tetragonally compressed octahedral 3d1 and tetragonally elongated octahedral 3d9 clusters, respectively. The VO2+ and Cu2+ dopants are found to undergo the tetragonal compression (characterized by the negative relative distortion ratios ρ ≈ -3%, -0.98%, -1% and -0.8% for R = Zn, Mg, Sr and Ba) and elongation (characterized by the positive relative distortion ratios ρ ≈ 29%, 17%, 16% and 28%), respectively, due to the Jahn-Teller effect. Both dopants show similar overall decreasing trends of cubic field parameter Dq and covalency factor N with decreasing electronegativity of alkali earth cation R. The conventional optical basicities Λth and local optical basicities Λloc are calculated for both systems, and the local Λloc are higher for Cu2+ than for VO2+ in the same RLNKB glass, despite the opposite relationship for the conventional Λth. This point is supported by the weaker covalency or stronger ionicity for Cu2+ than VO2+ in the same RLNKB system, characterized by the larger N in the former. The above comparative analysis on the spectral and local structural properties would be helpful to understand structures and spectroscopic properties for the similar oxide glasses with transition-metal dopants of complementary electronic configurations.

Characterization of protein-folding pathways by reduced-space modeling.

PubMed

Kmiecik, Sebastian; Kolinski, Andrzej

2007-07-24

Ab initio simulations of the folding pathways are currently limited to very small proteins. For larger proteins, some approximations or simplifications in protein models need to be introduced. Protein folding and unfolding are among the basic processes in the cell and are very difficult to characterize in detail by experiment or simulation. Chymotrypsin inhibitor 2 (CI2) and barnase are probably the best characterized experimentally in this respect. For these model systems, initial folding stages were simulated by using CA-CB-side chain (CABS), a reduced-space protein-modeling tool. CABS employs knowledge-based potentials that proved to be very successful in protein structure prediction. With the use of isothermal Monte Carlo (MC) dynamics, initiation sites with a residual structure and weak tertiary interactions were identified. Such structures are essential for the initiation of the folding process through a sequential reduction of the protein conformational space, overcoming the Levinthal paradox in this manner. Furthermore, nucleation sites that initiate a tertiary interactions network were located. The MC simulations correspond perfectly to the results of experimental and theoretical research and bring insights into CI2 folding mechanism: unambiguous sequence of folding events was reported as well as cooperative substructures compatible with those obtained in recent molecular dynamics unfolding studies. The correspondence between the simulation and experiment shows that knowledge-based potentials are not only useful in protein structure predictions but are also capable of reproducing the folding pathways. Thus, the results of this work significantly extend the applicability range of reduced models in the theoretical study of proteins.

Locating and characterizing a crack in concrete with diffuse ultrasound: A four-point bending test.

PubMed

Larose, Eric; Obermann, Anne; Digulescu, Angela; Planès, Thomas; Chaix, Jean-Francois; Mazerolle, Frédéric; Moreau, Gautier

2015-07-01

This paper describes an original imaging technique, named Locadiff, that benefits from the diffuse effect of ultrasound waves in concrete to detect and locate mechanical changes associated with the opening of pre-existing cracks, and/or to the development of diffuse damage at the tip of the crack. After giving a brief overview of the theoretical model to describe the decorrelation of diffuse waveforms induced by a local change, the article introduces the inversion procedure that produces the three dimensional maps of density of changes. These maps are interpreted in terms of mechanical changes, fracture opening, and damage development. In addition, each fracture is characterized by its effective scattering cross section.

Characterization of Microgravity Environment on Mir

NASA Technical Reports Server (NTRS)

Kim, Hyoung; Kaouk, Mohamed

2000-01-01

This paper presents the microgravity analysis results using dynamic response data collected during the first phase of the Mir Structural Dynamics Experiment (MiSDE). Although MiSDE was designed and performed to verify structural dynamic models, it also provided information for determining microgravity characteristics of the structure. This study analyzed ambient responses acquired during orbital day-to-night and night-to-day transitions, crew treadmill and ergometer exercises, and intentional crew activities. Acceleration levels for one-third octave bands were calculated to characterize the microgravity environment of the station. Spectrograms were also used to analyze the time transient nature of the responses. Detailed theoretical background and analysis results will also be included in the final draft.

Optical characterization of extremely small volumes of liquid in sub-micro-holes by simultaneous reflectivity, ellipsometry and spectrometry.

PubMed

Holgado, M; Casquel, R; Sánchez, B; Molpeceres, C; Morales, M; Ocaña, J L

2007-10-01

We have fabricated and characterized a lattice of submicron cone-shaped holes on a SiO(2)/Si wafer. Reflectivity profiles as a function of angle of incidence and polarization, phase shift and spectrometry are obtained for several fluids with different refractive indexes filling the holes. The optical setup allows measuring in the center of a single hole and collecting all data simultaneously, which can be applied for measuring extremely low volumes of fluid (in the order of 0.1 femtolitres) and label-free immunoassays, as it works as a refractive index sensor. A three layer film stack model is defined to perform theoretical calculations.

Surfactant-based critical phenomena in microgravity

NASA Technical Reports Server (NTRS)

Kaler, Eric W.; Paulaitis, Michael E.

1994-01-01

The objective of this research project is to characterize by experiment and theoretically both the kinetics of phase separation and the metastable structures produced during phase separation in a microgravity environment. The particular systems we are currently studying are mixtures of water, nonionic surfactants, and compressible supercritical fluids at temperatures and pressures where the coexisting liquid phases have equal densities (isopycnic phases). In this report, we describe experiments to locate equilibrium isopycnic phases and to determine the 'local' phase behavior and critical phenomena at nearby conditions of temperature, pressure, and composition. In addition, we report the results of preliminary small angle neutron scattering (SANS) experiments to characterize microstructures that exist in these mixtures at different fluid densities.

Analytical and numerical modeling of an axisymmetrical electrostatic transducer with interior geometrical discontinuity.

PubMed

Honzík, Petr; Podkovskiy, Alexey; Durand, Stéphane; Joly, Nicolas; Bruneau, Michel

2013-11-01

The main purpose of the paper is to contribute at presenting an analytical and a numerical modeling which would be relevant for interpreting the couplings between a circular membrane, a peripheral cavity having the same external radius as the membrane, and a thin air gap (with a geometrical discontinuity between them), and then to characterize small scale electrostatic receivers and to propose procedures that could be suitable for fitting adjustable parameters to achieve optimal behavior in terms of sensitivity and bandwidth expected. Therefore, comparison between these theoretical methods and characterization of several shapes is dealt with, which show that the models would be appropriate to address the design of such transducers.

Characterizing Perceptual Performance at Multiple Discrimination Precisions in External Noise

PubMed Central

Jeon, Seong-Taek; Lu, Zhong-Lin; Dosher, Barbara Anne

2010-01-01

Existing observer models developed for studies with the external noise paradigm are strictly only applicable to target detection or identification/discrimination of orthogonal target(s). We elaborated the perceptual template model (PTM) to account for contrast thresholds in identifying non-orthogonal targets. Full contrast psychometric functions were measured in an orientation identification task with four orientation differences across a wide range of external noise levels. We showed that observer performance can be modeled by the elaborated PTM with two templates that correspond to the two stimulus categories. Sampling efficiencies of the human observers were also estimated. The elaborated PTM provides a theoretical framework to characterize joint feature and contrast sensitivity of human observers. PMID:19884915

Scanning capacitance microscope as a tool for the characterization of integrated circuits

NASA Astrophysics Data System (ADS)

Born, A.; Wiesendanger, R.

With the decreasing size of integrated circuits (ICs), there is an increasing demand for the measurement of doping profiles with high spatial resolution. The scanning capacitance microscope (SCM) offers the possibility of measuring 2D dopant profiles with spatial resolution of less than 20 nm. A great problem of the SCM technique is the influence of previous measurements on subsequent ones. We have observed hysteresis in the SCM images and measured low-frequency C-V curves with high-frequency equipment. A theoretical model was developed to understand this phenomenon. We are now undertaking the first steps using the SCM as a standard device for the characterization of ICs.

Recruitment dynamics in adaptive social networks

NASA Astrophysics Data System (ADS)

Shkarayev, Maxim; Shaw, Leah; Schwartz, Ira

2011-03-01

We model recruitment in social networks in the presence of birth and death processes. The recruitment is characterized by nodes changing their status to that of the recruiting class as a result of contact with recruiting nodes. The recruiting nodes may adapt their connections in order to improve recruitment capabilities, thus changing the network structure. We develop a mean-field theory describing the system dynamics. Using mean-field theory we characterize the dependence of the growth threshold of the recruiting class on the adaptation parameter. Furthermore, we investigate the effect of adaptation on the recruitment dynamics, as well as on network topology. The theoretical predictions are confirmed by the direct simulations of the full system.

The combining of multiple hemispheric resources in learning-disabled and skilled readers' recall of words: a test of three information-processing models.

PubMed

Swanson, H L

1987-01-01

Three theoretical models (additive, independence, maximum rule) that characterize and predict the influence of independent hemispheric resources on learning-disabled and skilled readers' simultaneous processing were tested. Predictions related to word recall performance during simultaneous encoding conditions (dichotic listening task) were made from unilateral (dichotic listening task) presentations. The maximum rule model best characterized both ability groups in that simultaneous encoding produced no better recall than unilateral presentations. While the results support the hypothesis that both ability groups use similar processes in the combining of hemispheric resources (i.e., weak/dominant processing), ability group differences do occur in the coordination of such resources.

Structure and bonding in beta-HMX-characterization of a trans-annular N...N interaction.

PubMed

Zhurova, Elizabeth A; Zhurov, Vladimir V; Pinkerton, A Alan

2007-11-14

Chemical bonding in the beta-phase of the 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) crystal based on the experimental electron density obtained from X-ray diffraction data at 20 K, and solid state theoretical calculations, has been analyzed in terms of the quantum theory of atoms in molecules. Features of the intra- and intermolecular bond critical points and the oxygen atom lone-pair locations are discussed. An unusual N...N bonding interaction across the 8-membered ring has been discovered and characterized. Hydrogen bonding, O...O and O...C intermolecular interactions are reported. Atomic charges and features of the electrostatic potential are discussed.

Phenotypic switching in bacteria

NASA Astrophysics Data System (ADS)

Merrin, Jack

Living matter is a non-equilibrium system in which many components work in parallel to perpetuate themselves through a fluctuating environment. Physiological states or functionalities revealed by a particular environment are called phenotypes. Transitions between phenotypes may occur either spontaneously or via interaction with the environment. Even in the same environment, genetically identical bacteria can exhibit different phenotypes of a continuous or discrete nature. In this thesis, we pursued three lines of investigation into discrete phenotypic heterogeneity in bacterial populations: the quantitative characterization of the so-called bacterial persistence, a theoretical model of phenotypic switching based on those measurements, and the design of artificial genetic networks which implement this model. Persistence is the phenotype of a subpopulation of bacteria with a reduced sensitivity to antibiotics. We developed a microfluidic apparatus, which allowed us to monitor the growth rates of individual cells while applying repeated cycles of antibiotic treatments. We were able to identify distinct phenotypes (normal and persistent) and characterize the stochastic transitions between them. We also found that phenotypic heterogeneity was present prior to any environmental cue such as antibiotic exposure. Motivated by the experiments with persisters, we formulated a theoretical model describing the dynamic behavior of several discrete phenotypes in a periodically varying environment. This theoretical framework allowed us to quantitatively predict the fitness of dynamic populations and to compare survival strategies according to environmental time-symmetries. These calculations suggested that persistence is a strategy used by bacterial populations to adapt to fluctuating environments. Knowledge of the phenotypic transition rates for persistence may provide statistical information about the typical environments of bacteria. We also describe a design of artificial genetic networks that would implement a more general theoretical model of phenotypic switching. We will use a new cloning strategy in order to systematically assemble a large number of genetic features, such as site-specific recombination components from the R64 plasmid, which invert several coexisting DNA segments. The inversion of these segments would lead to discrete phenotypic transitions inside a living cell. These artificial phenotypic switches can be controlled precisely in experiments and may serve as a benchmark for their natural counterparts.

Tsallis q-triplet, intermittent turbulence and Portevin-Le Chatelier effect

NASA Astrophysics Data System (ADS)

Iliopoulos, A. C.; Aifantis, E. C.

2018-05-01

In this paper, we extend a previous study concerning Portevin-LeChatelier (PLC) effect and Tsallis statistics (Iliopoulos et al., 2015). In particular, we estimate Tsallis' q-triplet, namely {qstat, qsens, qrel} for two sets of stress serration time series concerning the deformation of Cu-15%Al alloy corresponding to different deformation temperatures and thus types (A and B) of PLC bands. The results concerning the stress serrations analysis reveal that Tsallis q- triplet attains values different from unity ({qstat, qsens, qrel} ≠ {1,1,1}). In particular, PLC type A bands' serrations were found to follow Tsallis super-q-Gaussian, non-extensive, sub-additive, multifractal statistics indicating that the underlying dynamics are at the edge of chaos, characterized by global long range correlations and power law scaling. For PLC type B bands' serrations, the results revealed a Tsallis sub-q-Gaussian, non-extensive, super-additive, multifractal statistical profile. In addition, our results reveal also significant differences in statistical and dynamical features, indicating important variations of the stress field dynamics in terms of rate of entropy production, relaxation dynamics and non-equilibrium meta-stable stationary states. We also estimate parameters commonly used for characterizing fully developed turbulence, such as structure functions and flatness coefficient (F), in order to provide further information about jerky flow underlying dynamics. Finally, we use two multifractal models developed to describe turbulence, namely Arimitsu and Arimitsu (A&A) [2000, 2001] theoretical model which is based on Tsallis statistics and p-model to estimate theoretical multifractal spectrums f(a). Furthermore, we estimate flatness coefficient (F) using a theoretical formula based on Tsallis statistics. The theoretical results are compared with the experimental ones showing a remarkable agreement between modeling and experiment. Finally, the results of this study verify, as well as, extend previous studies which stated that type B and type A PLC bands underlying dynamics are connected with distinct dynamical behavior, namely chaotic behavior for the first and self-organized critical (SOC) behavior for the latter, while they shed new light concerning the turbulent character of the PLC jerky flow.

Radical chiral Floquet phases in a periodically driven Kitaev model and beyond

NASA Astrophysics Data System (ADS)

Po, Hoi Chun; Fidkowski, Lukasz; Vishwanath, Ashvin; Potter, Andrew C.

2017-12-01

We theoretically discover a family of nonequilibrium fractional topological phases in which time-periodic driving of a 2D system produces excitations with fractional statistics, and produces chiral quantum channels that propagate a quantized fractional number of qubits along the sample edge during each driving period. These phases share some common features with fractional quantum Hall states, but are sharply distinct dynamical phenomena. Unlike the integer-valued invariant characterizing the equilibrium quantum Hall conductance, these phases are characterized by a dynamical topological invariant that is a square root of a rational number, inspiring the label: radical chiral Floquet phases. We construct solvable models of driven and interacting spin systems with these properties, and identify an unusual bulk-boundary correspondence between the chiral edge dynamics and bulk "anyon time-crystal" order characterized by dynamical transmutation of electric-charge into magnetic-flux excitations in the bulk.

Effects of clustered transmission on epidemic growth Comment on "Mathematical models to characterize early epidemic growth: A review" by Gerardo Chowell et al.

NASA Astrophysics Data System (ADS)

Merler, Stefano

2016-09-01

Characterizing the early growth profile of an epidemic outbreak is key for predicting the likely trajectory of the number of cases and for designing adequate control measures. Epidemic profiles characterized by exponential growth have been widely observed in the past and a grounding theoretical framework for the analysis of infectious disease dynamics was provided by the pioneering work of Kermack and McKendrick [1]. In particular, exponential growth stems from the assumption that pathogens spread in homogeneous mixing populations; that is, individuals of the population mix uniformly and randomly with each other. However, this assumption was readily recognized as highly questionable [2], and sub-exponential profiles of epidemic growth have been observed in a number of epidemic outbreaks, including HIV/AIDS, foot-and-mouth disease, measles and, more recently, Ebola [3,4].

Characterization of the Electron Energy Distribution Function in a Penning Discharge

NASA Astrophysics Data System (ADS)

Skoutnev, Valentin; Dourbal, Paul; Raitses, Yevgeny

2017-10-01

Slow and fast sweeping Langmuir probe diagnostics were implemented to measure the electron energy distribution function (EEDF) in a cross-field Penning discharge undergoing rotating spoke phenomenon. The EEDF was measured using the Druyvesteyn method. Rotating spoke occurs in a variety of ExB devices and is characterized primarily by azimuthal light, density, and potential fluctuations on the order of a few kHz, but is theoretically still not well understood. Characterization of a time-resolved EEDF of the spoke would be important for understanding physical mechanisms responsible for the spoke and its effects on Penning discharges, Hall thrusters, sputtering magnetrons, and other ExB devices. In this work, preliminary results of measurements of the EEDF using slow and fast Langmuir probes that sweep below and above the fundamental spoke frequency will be discussed. This work was supported by the Air Force Office of Scientific Research (AFOSR).

Nonlinear characterization of a silicon integrated Bragg waveguide filter.

PubMed

Massara, Micol Previde; Menotti, Matteo; Bergamasco, Nicola; Harris, Nicholas C; Baehr-Jones, Tom; Hochberg, Michael; Galland, Christophe; Liscidini, Marco; Galli, Matteo; Bajoni, Daniele

2018-03-01

Bragg waveguides are promising optical filters for pump suppression in spontaneous four-wave mixing (FWM) photon sources. In this work, we investigate the generation of unwanted photon pairs in the filter itself. We do this by taking advantage of the relation between spontaneous and classical FWM, which allows for the precise characterization of the nonlinear response of the device. The pair generation rate estimated from the classical measurement is compared with the theoretical value calculated by means of a full quantum model of the filter, which also allows investigation of the spectral properties of the generated pairs. We find a good agreement between theory and experiment, confirming that stimulated FWM is a valuable approach to characterize the nonlinear response of an integrated filter, and that the pairs generated in a Bragg waveguide are not a serious issue for the operation of a fully integrated nonclassical source.

Theoretical analysis and modeling of Thickness-Expansion Mode (TEM) sensors for fluid characterization.

PubMed

Elvira, Luis; Resa, Pablo; Castro, Pedro

2013-03-01

In this paper, the principles of Thickness-Expansion Mode (TEM) resonators for the characterization of fluids are described. From the measurement of the resonance parameters of a TEM piezoelectric transducer, the compressional acoustic impedance of gases and liquids can be determined. Since the propagation of mechanical waves into the fluid is not necessary, information in a wide range of frequencies can be obtained. Alternatively, these sensors can be driven in combination with other ultrasonic techniques to simultaneously determine the density, speed of sound and viscosity of samples. Some potential applications include the probe monitoring of processes and the characterization of fluids under harsh conditions. The main experimental criteria for the design and construction of high-resolution impedance meters (such as piezoelectric material, protective coating or thermal response) have been studied using equivalent electrical circuit modeling and finite element analysis. Copyright © 2012 Elsevier B.V. All rights reserved.

Characterization of Resistances of a Capacitive Deionization System

DOE PAGES

Qu, Yatian; Baumann, Theodore F.; Santiago, Juan G.; ...

2015-07-27

Capacitive deionization (CDI) is a promising desalination technology, which operates at low pressure, low temperature, requires little infrastructure, and has the potential to consume less energy for brackish water desalination. However, CDI devices consume significantly more energy than the theoretical thermodynamic minimum, and this is at least partly due to resistive power dissipation. We here report our efforts to characterize electric resistances in a CDI system, with a focus on the resistance associated with the contact between current collectors and porous electrodes. We present an equivalent circuit model to describe resistive components in a CDI cell. We propose measurable figuresmore » of merit to characterize cell resistance. We also show that contact pressure between porous electrodes and current collectors can significantly reduce contact resistance. As a result, we propose and test an alternative electrical contact configuration which uses a pore-filling conductive adhesive (silver epoxy) and achieves significant reductions in contact resistance.« less

Color characterization of coatings with diffraction pigments.

PubMed

Ferrero, A; Bernad, B; Campos, J; Perales, E; Velázquez, J L; Martínez-Verdú, F M

2016-10-01

Coatings with diffraction pigments present high iridescence, which needs to be characterized in order to describe their appearance. The spectral bidirectional reflectance distribution functions (BRDFs) of six coatings with SpectraFlair diffraction pigments were measured using the robot-arm-based goniospectrophotometer GEFE, designed and developed at CSIC. Principal component analysis has been applied to study the coatings of BRDF data. From data evaluation and based on theoretical considerations, we propose a relevant geometric factor to study the spectral reflectance and color gamut variation of coatings with diffraction pigments. At fixed values of this geometric factor, the spectral BRDF component due to diffraction is almost constant. Commercially available portable goniospectrophotometers, extensively used in several industries (automotive and others), should be provided with more aspecular measurement angles to characterize the complex reflectance of goniochromatic coatings based on diffraction pigments, but they would not require either more than one irradiation angle or additional out-of-plane geometries.

Flexibility and rigidity of cross-linked Straight Fibrils under axial motion constraints.

PubMed

Nagy Kem, Gyula

2016-09-01

The Straight Fibrils are stiff rod-like filaments and play a significant role in cellular processes as structural stability and intracellular transport. Introducing a 3D mechanical model for the motion of braced cylindrical fibrils under axial motion constraint; we provide some mechanism and a graph theoretical model for fibril structures and give the characterization of the flexibility and the rigidity of this bar-and-joint spatial framework. The connectedness and the circuit of the bracing graph characterize the flexibility of these structures. In this paper, we focus on the kinematical properties of hierarchical levels of fibrils and evaluate the number of the bracing elements for the rigidity and its computational complexity. The presented model is a good characterization of the frameworks of bio-fibrils such as microtubules, cellulose, which inspired this work. Copyright © 2016 Elsevier Ltd. All rights reserved.

Theoretical investigation of the gas-phase reactions of CrO(+) with ethylene.

PubMed

Scupp, Thomas M; Dudley, Timothy J

2010-01-21

The potential energy surfaces associated with the reactions of chromium oxide cation (CrO(+)) with ethylene have been characterized using density functional, coupled-cluster, and multireference methods. Our calculations show that the most probable reaction involves the formation of acetaldehyde and Cr(+) via a hydride transfer involving the metal center. Our calculations support previous experimental hypotheses that a four-membered ring intermediate plays an important role in the reactivity of the system. We have also characterized a number of viable reaction pathways that lead to other products, including ethylene oxide. Due to the experimental observation that CrO(+) can activate carbon-carbon bonds, a reaction pathway involving C-C bond cleavage has also been characterized. Since many of the reactions involve a change in the spin state in going from reactants to products, locations of these spin surface crossings are presented and discussed. The applicability of methods based on Hartree-Fock orbitals is also discussed.

Process-induced defects in terrestrial solar cells

NASA Technical Reports Server (NTRS)

Lindholm, F. A.; Li, S. S.; Sah, C. T.

1975-01-01

Experimental and theoretical work on low resistivity, high efficiency solar cells indicates the dominant role that defects take in determining performance. High doping mechanisms produce gap shrinkage by band tailing, impurity band widening and impurity misfit; altered interband transmission rates result from Auger impact, SRH processes, or from electronic tunneling via defects. Characterizations of cell materials for their defects and their relations to the chosen fabrication processes are proposed.

Contribution of Methyl Substituent on the Conductivity Properties and Behaviour of CMC-Alkoxy Thiourea Polymer Electrolyte

DTIC Science & Technology

2014-12-15

article may be used for research, teaching, and private study purposes. Any substantial or systematic reproduction, redistribution, reselling, loan...This study reported the synthetic, characterization and theoretical evaluation of molecular wire candidate bearing alkoxy thiourea derivative... studies . Therefore, this type of A-ArC(O)NHC(S)NHAr-D molecular framework has opened wide possibilities to be applied in many micro-electronic

Ethics: A Theory of Medical Ethics.

PubMed

Brody, Howard

This book review characterizes Robert Veatch's A Theory of Medical Ethics as a "third-generation" treatise that looks beyond case- and issue-oriented analysis to develop the theoretical bases of a "true system of medical ethics." Veatch proposes a "draft medical ethical covenant" based on a "triple contract" model, in which the moral principles of contract keeping, autonomy, honesty, avoiding killing, and justice govern the physician's relationship to both individual patients and society.

Atomistic Design and Simulations of Nanoscale Machines and Assembly

NASA Technical Reports Server (NTRS)

Goddard, William A., III; Cagin, Tahir; Walch, Stephen P.

2000-01-01

Over the three years of this project, we made significant progress on critical theoretical and computational issues in nanoscale science and technology, particularly in:(1) Fullerenes and nanotubes, (2) Characterization of surfaces of diamond and silicon for NEMS applications, (3) Nanoscale machine and assemblies, (4) Organic nanostructures and dendrimers, (5) Nanoscale confinement and nanotribology, (6) Dynamic response of nanoscale structures nanowires (metals, tubes, fullerenes), (7) Thermal transport in nanostructures.

Molecular Beam Epitaxy Growth and Characterization of Thin Layers of Semiconductor Tin

DTIC Science & Technology

2016-09-01

confirm that the thin layers of α-Sn are slightly strained, which supports theoretical prediction that α-Sn is a 3-D topological insulator (TI...topological insulator , single crystal 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT UU 18. NUMBER OF...its thickness, α-Sn is a 3-D or 2-D topological insulator (TI). Three-dimensional TIs are electronic materials that have a bulk bandgap and

Optical Spectroscopy of Hybrid Semiconductor Quantum Dots and Metal Nanoparticles

DTIC Science & Technology

2014-11-07

Theoretical studies of spin- photon entangled complementarity”. Mr. Anderson Hayes in physics finished B.S. degree in May 2013 with a capstone thesis entitled...working on “Semiconductor quantum dots and photon entanglement ”. Mr. Quinn Allen Hailes, undergraduate student in physics completed B.S. degree in...great interests for the Department of Defense’s (DoD) photonic applications. Our research focused on developing and characterizing advanced optical

Solid State Division progress report for period ending September 30, 1984

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, P.H.; Watson, D.M.

1985-03-01

During the reporting period, relatively minor changes have occurred in the research areas of interest to the Division. Nearly all the research of the Division can be classified broadly as mission-oriented basic research. Topics covered include: theoretical solid state physics; surface and near-surface properties of solids; defects in solids; transport properties of solids; neutron scattering; and preparation and characterization of research materials. (GHT)

Data normalization in biosurveillance: an information-theoretic approach.

PubMed

Peter, William; Najmi, Amir H; Burkom, Howard

2007-10-11

An approach to identifying public health threats by characterizing syndromic surveillance data in terms of its surprisability is discussed. Surprisability in our model is measured by assigning a probability distribution to a time series, and then calculating its entropy, leading to a straightforward designation of an alert. Initial application of our method is to investigate the applicability of using suitably-normalized syndromic counts (i.e., proportions) to improve early event detection.

X-ray lasers

NASA Astrophysics Data System (ADS)

Elton, Raymond C.

Theoretical and practical aspects of X-ray lasers are discussed in an introduction emphasizing recent advances. Chapters are devoted to the unique optical properties of the X-ray spectral region, the principles of short-wavelength lasers, pumping by exciting plasma ions, pumping by electron capture into excited ionic states, pumping by ionization of atoms and ions, and alternative approaches. The potential scientific, technical, biological, and medical applications of X-ray lasers are briefly characterized.

Automaticity in Anxiety Disorders and Major Depressive Disorder

PubMed Central

Teachman, Bethany A.; Joormann, Jutta; Steinman, Shari; Gotlib, Ian H.

2012-01-01

In this paper we examine the nature of automatic cognitive processing in anxiety disorders and Major Depressive Disorder (MDD). Rather than viewing automaticity as a unitary construct, we follow a social cognition perspective (Bargh, 1994) that argues for four theoretically independent features of automaticity: unconscious (processing of emotional stimuli occurs outside awareness), efficient (processing emotional meaning uses minimal attentional resources), unintentional (no goal is needed to engage in processing emotional meaning), and uncontrollable (limited ability to avoid, alter or terminate processing emotional stimuli). Our review of the literature suggests that most anxiety disorders are characterized by uncontrollable, and likely also unconscious and unintentional, biased processing of threat-relevant information. In contrast, MDD is most clearly typified by uncontrollable, but not unconscious or unintentional, processing of negative information. For the anxiety disorders and for MDD, there is not sufficient evidence to draw firm conclusions about efficiency of processing, though early indications are that neither anxiety disorders nor MDD are characterized by this feature. Clinical and theoretical implications of these findings are discussed and directions for future research are offered. In particular, it is clear that paradigms that more directly delineate the different features of automaticity are required to gain a more comprehensive and systematic understanding of the importance of automatic processing in emotion dysregulation. PMID:22858684

Synthesis, X-ray crystallography characterization, vibrational spectroscopic, molecular electrostatic potential maps, thermodynamic properties studies of N,N'-di(p-thiazole)formamidine.

PubMed

Rofouei, M K; Fereyduni, E; Sohrabi, N; Shamsipur, M; Attar Gharamaleki, J; Sundaraganesan, N

2011-01-01

In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of N,N'-di(p-thiazole)formamidine (DpTF). DpTF has been synthesized and characterized by elemental analysis, FT-IR, FT-Raman, 1H NMR, 13C NMR spectroscopy and X-ray single crystal diffraction. The FT-IR and FT-Raman spectra of DpTF were recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP methods using 6-31G(d) basis set. The FT-IR and FT-Raman spectra of DpTF was calculated at the HF/B3LYP/6-31G(d) level and were interpreted in terms of potential energy distribution (PED) analysis. The scaled theoretical wavenumber showed very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of DpTF was reported. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between Cp,m°, Sm°, Hm° and temperatures. Furthermore, molecular electrostatic potential maps (MESP) and total dipole moment properties of the compound have been calculated. Copyright © 2010 Elsevier B.V. All rights reserved.

Characterization, photophysical and DFT calculation study on 2-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline ligand.

PubMed

Jayabharathi, Jayaraman; Thanikachalam, Venugopal; Venkatesh Perumal, Marimuthu

2012-09-01

The synthesized imidazole derivative 2-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-1H-imidazo[4,5-f][1,10] phenanthroline (dfpmpip) has been characterized using IR, mass, (1)H, (13)C NMR and elemental analysis. The photophysical properties of dfpmpip have been studied using UV-visible and fluorescence spectroscopy in different solvents. The solvent effect on the absorption and fluorescence bands has been analyzed by a multi-component linear regression. Theoretically calculated bond lengths, bond angles and dihedral angles are found to be slightly higher than that of X-ray Diffraction (XRD) values of its parent compound. The charge distribution has been calculated from the atomic charges by non-linear optical (NLO) and natural bond orbital (NBO) analysis. Since the synthesized imidazole derivative has the largest μ(g)β(0) value, the reported imidazole can be used as potential NLO material. The energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels and the molecular electrostatic potential (MEP) energy surface studies evidenced the existence of intramolecular charge transfer (ICT) within the molecule. Theoretical calculations regarding the chemical potential (μ), hardness (η) and electrophilicity index (ω) have also been calculated. Copyright © 2012 Elsevier B.V. All rights reserved.

Characterization of plasmonic effects in thin films and metamaterials using spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Oates, T. W. H.; Wormeester, H.; Arwin, H.

2011-12-01

In this article, spectroscopic ellipsometry studies of plasmon resonances at metal-dielectric interfaces of thin films are reviewed. We show how ellipsometry provides valuable non-invasive amplitude and phase information from which one can determine the effective dielectric functions, and how these relate to the material nanostructure and define exactly the plasmonic characteristics of the system. There are three related plasmons that are observable using spectroscopic ellipsometry; volume plasmon resonances, surface plasmon polaritons and particle plasmon resonances. We demonstrate that the established method of exploiting surface plasmon polaritons for chemical and biological sensing may be enhanced using the ellipsometric phase information and provide a comprehensive theoretical basis for the technique. We show how the particle and volume plasmon resonances in the ellipsometric spectra of nanoparticle films are directly related to size, surface coverage and constituent dielectric functions of the nanoparticles. The regularly observed splitting of the particle plasmon resonance is theoretically described using modified effective medium theories within the framework of ellipsometry. We demonstrate the wealth of information available from real-time in situ spectroscopic ellipsometry measurements of metal film deposition, including the evolution of the plasmon resonances and percolation events. Finally, we discuss how generalized and Mueller matrix ellipsometry hold great potential for characterizing plasmonic metamaterials and sub-wavelength hole arrays.

Spectroscopic investigation on cocrystal formation between adenine and fumaric acid based on infrared and Raman techniques

NASA Astrophysics Data System (ADS)

Du, Yong; Fang, Hong Xia; Zhang, Qi; Zhang, Hui Li; Hong, Zhi

2016-01-01

As an important component of double-stranded DNA, adenine has powerful hydrogen-bond capability, due to rich hydrogen bond donors and acceptors existing within its molecular structure. Therefore, it is easy to form cocrystal between adenine and other small molecules with intermolecular hydrogen-bond effect. In this work, cocrystal of adenine and fumaric acid has been characterized as model system by FT-IR and FT-Raman spectral techniques. The experimental results show that the cocrystal formed between adenine and fumaric acid possesses unique spectroscopical characteristic compared with that of starting materials. Density functional theory (DFT) calculation has been performed to optimize the molecular structures and simulate vibrational modes of adenine, fumaric acid and the corresponding cocrystal. Combining the theoretical and experimental vibrational results, the characteristic bands corresponding to bending and stretching vibrations of amino and carbonyl groups within cocrystal are shifted into lower frequencies upon cocrystal formation, and the corresponding bond lengths show some increase due to the effect of intermolecular hydrogen bonding. Different vibrational modes shown in the experimental spectra have been assigned based on the simulation DFT results. The study could provide experimental and theoretical benchmarks to characterize cocrystal formed between active ingredients and cocrystal formers and also the intermolecular hydrogen-bond effect within cocrystal formation process by vibrational spectroscopic techniques.

An evaluation of the treatment of risk and uncertainties in the IPCC reports on climate change.

PubMed

Aven, Terje; Renn, Ortwin

2015-04-01

Few global threats rival global climate change in scale and potential consequence. The principal international authority assessing climate risk is the Intergovernmental Panel on Climate Change (IPCC). Through repeated assessments the IPCC has devoted considerable effort and interdisciplinary competence to articulating a common characterization of climate risk and uncertainties. We have reviewed the assessment and its foundation for the Fifth Assessment Reports published in 2013 and 2014, in particular the guidance note for lead authors of the fifth IPCC assessment report on consistent treatment of uncertainties. Our analysis shows that the work carried out by the ICPP is short of providing a theoretically and conceptually convincing foundation on the treatment of risk and uncertainties. The main reasons for our assessment are: (i) the concept of risk is given a too narrow definition (a function of consequences and probability/likelihood); and (ii) the reports lack precision in delineating their concepts and methods. The goal of this article is to contribute to improving the handling of uncertainty and risk in future IPCC studies, thereby obtaining a more theoretically substantiated characterization as well as enhanced scientific quality for risk analysis in this area. Several suggestions for how to improve the risk and uncertainty treatment are provided. © 2014 Society for Risk Analysis.

Revealing the preferred interlayer orientations and stackings of two-dimensional bilayer gallium selenide crystals

DOE PAGES

Li, Xufan; Basile Carrasco, Leonardo A.; Yoon, Mina; ...

2015-01-21

Characterizing and controlling the interlayer orientations and stacking order of bilayer two-dimensional (2D) crystals and van der Waals (vdW) heterostructure is crucial to optimize their electrical and optoelectronic properties. The four polymorphs of layered gallium selenide (GaSe) that result from different layer stacking provide an ideal platform to study the stacking configurations in bilayer 2D crystals. Here, through a controllable vapor-phase deposition method we selectively grow bilayer GaSe crystals and investigate their two preferred 0° or 60° interlayer rotations. The commensurate stacking configurations (AA' and AB-stacking) in as-grown 2D bilayer GaSe crystals are clearly observed at the atomic scale andmore » the Ga-terminated edge structure are identified for the first time by using atomic-resolution scanning transmission electron microscopy (STEM). Theoretical analysis of the interlayer coupling energetics vs. interlayer rotation angle reveals that the experimentally-observed orientations are energetically preferred among the bilayer GaSe crystal polytypes. Here, the combined experimental and theoretical characterization of the GaSe bilayers afforded by these growth studies provide a pathway to reveal the atomistic relationships in interlayer orientations responsible for the electronic and optical properties of bilayer 2D crystals and vdW heterostructures.« less

Synthesis, characterization, and spectroscopic investigation of benzoxazole conjugated Schiff bases.

PubMed

Santos, Fabiano S; Costa, Tania M H; Stefani, Valter; Gonçalves, Paulo F B; Descalzo, Rodrigo R; Benvenutti, Edilson V; Rodembusch, Fabiano S

2011-11-24

Two Schiff bases were synthesized by reaction of 2-(4'-aminophenyl)benzoxazole derivatives with 4-N,N-diethylaminobenzaldehyde. UV-visible (UV-vis) and steady-state fluorescence in solution were applied in order to characterize its photophysical behavior. The Schiff bases present absorption in the UV region with fluorescence emission in the blue-green region, with a large Stokes' shift. The UV-vis data indicates that each dye behaves as two different chromophores in solution in the ground state. The fluorescence emission spectra of the dye 5a show that an intramolecular proton transfer (ESIPT) mechanism takes place in the excited state, whereas a twisted internal charge transfer (TICT) state is observed for the dye 5b. Theoretical calculations were performed in order to study the conformation and polarity of the molecules at their ground and excited electronic states. Using density functional theory (DFT) methods at theoretical levels BLYP/Aug-SV(P) for geometry optimizations and B3LYP/6-311++G(2d,p) for single-point energy evaluations, the calculations indicate that the lowest energy conformations are in all cases nonplanar and that the dipole moments of the excited state relaxed structures are much larger than those of the ground state structures, which corroborates the experimental UV-vis absorption results.

Guided ion beam and theoretical studies of the bond energy of SmS+

NASA Astrophysics Data System (ADS)

Armentrout, P. B.; Demireva, Maria; Peterson, Kirk A.

2017-12-01

Previous work has shown that atomic samarium cations react with carbonyl sulfide to form SmS+ + CO in an exothermic and barrierless process. To characterize this reaction further, the bond energy of SmS+ is determined in the present study using guided ion beam tandem mass spectrometry. Reactions of SmS+ with Xe, CO, and O2 are examined. Results for collision-induced dissociation processes with all three molecules along with the endothermicity of the SmS+ + CO → Sm+ + COS exchange reaction are combined to yield D0(Sm+-S) = 3.37 ± 0.20 eV. The CO and O2 reactions also yield a SmSO+ product, with measured endothermicities that indicate D0(SSm+-O) = 3.73 ± 0.16 eV and D0(OSm+-S) = 1.38 ± 0.27 eV. The SmS+ bond energy is compared with theoretical values characterized at several levels of theory, including CCSD(T) complete basis set extrapolations using all-electron basis sets. Multireference configuration interaction calculations with explicit spin-orbit calculations along with composite thermochemistry using the Feller-Peterson-Dixon method and all-electron basis sets were also explored for SmS+, and for comparison, SmO, SmO+, and EuO.

Guided ion beam and theoretical studies of the bond energy of SmS.

PubMed

Armentrout, P B; Demireva, Maria; Peterson, Kirk A

2017-12-07

Previous work has shown that atomic samarium cations react with carbonyl sulfide to form SmS + + CO in an exothermic and barrierless process. To characterize this reaction further, the bond energy of SmS + is determined in the present study using guided ion beam tandem mass spectrometry. Reactions of SmS + with Xe, CO, and O 2 are examined. Results for collision-induced dissociation processes with all three molecules along with the endothermicity of the SmS + + CO → Sm + + COS exchange reaction are combined to yield D 0 (Sm + -S) = 3.37 ± 0.20 eV. The CO and O 2 reactions also yield a SmSO + product, with measured endothermicities that indicate D 0 (SSm + -O) = 3.73 ± 0.16 eV and D 0 (OSm + -S) = 1.38 ± 0.27 eV. The SmS + bond energy is compared with theoretical values characterized at several levels of theory, including CCSD(T) complete basis set extrapolations using all-electron basis sets. Multireference configuration interaction calculations with explicit spin-orbit calculations along with composite thermochemistry using the Feller-Peterson-Dixon method and all-electron basis sets were also explored for SmS + , and for comparison, SmO, SmO + , and EuO.

Characterization of VOC Emission from Materials in Vehicular Environment at Varied Temperatures: Correlation Development and Validation

PubMed Central

Xiong, Jianyin; Yang, Tao; Tan, Jianwei; Li, Lan; Ge, Yunshan

2015-01-01

The steady state VOC concentration in automobile cabin is taken as a good indicator to characterize the material emission behaviors and evaluate the vehicular air quality. Most studies in this field focus on experimental investigation while theoretical analysis is lacking. In this paper we firstly develop a simplified physical model to describe the VOC emission from automobile materials, and then derive a theoretical correlation between the steady state cabin VOC concentration (C a) and temperature (T), which indicates that the logarithm of C a/T 0.75 is in a linear relationship with 1/T. Experiments of chemical emissions in three car cabins at different temperatures (24°C, 29°C, 35°C) were conducted. Eight VOCs specified in the Chinese National Standard GB/T 27630–2011 were taken for analysis. The good agreement between the correlation and experimental results from our tests, as well as the data taken from literature demonstrates the effectiveness of the derived correlation. Further study indicates that the slope and intercept of the correlation follows linear association. With the derived correlation, the steady state cabin VOC concentration different from the test conditions can be conveniently obtained. This study should be helpful for analyzing temperature-dependent emission phenomena in automobiles and predicting associated health risks. PMID:26452146

Characterization of Aspartate Kinase from Corynebacterium pekinense and the Critical Site of Arg169

PubMed Central

Min, Weihong; Li, Huiying; Li, Hongmei; Liu, Chunlei; Liu, Jingsheng

2015-01-01

Aspartate kinase (AK) is the key enzyme in the biosynthesis of aspartate-derived amino acids. Recombinant AK was efficiently purified and systematically characterized through analysis under optimal conditions combined with steady-state kinetics study. Homogeneous AK was predicted as a decamer with a molecular weight of ~48 kDa and a half-life of 4.5 h. The enzymatic activity was enhanced by ethanol and Ni2+. Moreover, steady-state kinetic study confirmed that AK is an allosteric enzyme, and its activity was inhibited by allosteric inhibitors, such as Lys, Met, and Thr. Theoretical results indicated the binding mode of AK and showed that Arg169 is an important residue in substrate binding, catalytic domain, and inhibitor binding. The values of the kinetic parameter Vmax of R169 mutants, namely, R169Y, R169P, R169D, and R169H AK, with l-aspartate as the substrate, were 4.71-, 2.25-, 2.57-, and 2.13-fold higher, respectively, than that of the wild-type AK. Furthermore, experimental and theoretical data showed that Arg169 formed a hydrogen bond with Glu92, which functions as the entrance gate. This study provides a basis to develop new enzymes and elucidate the corresponding amino acid production. PMID:26633359

Reference Specimen for Nondestructive Evaluation: Characterization of the Oxide Layer of a Cold Shot in Inconel 600

NASA Astrophysics Data System (ADS)

Saletes, I.; Filleter, T.; Goldbaum, D.; Chromik, R. R.; Sinclair, A. N.

2015-02-01

The presence of a cold shot in an aircraft turbine blade can lead to the catastrophic failure of the blade and ultimately to the failure of the power plant. Currently, no nondestructive evaluation (NDE) method exists to detect this kind of defect. This deficiency is primarily due to the fact that the only known cold shot defects in existence are those found in failed blades. Therefore, in order to develop effective NDE methods, reference specimens are needed which mimic the embedded oxide layer that is a primary distinguishing feature of a cold shot. Here, we present a procedure to synthetically reproduce the features of a real cold shot in Inconel 600 and the precise characterization of this oxide layer as a reference specimen suitable for NDE evaluation. As a first step to develop a suitable NDE technique, high-frequency ultrasound simulations are considered. A theoretical 1-D model is developed in order to quantify the multiple reflection-transmission trajectory of the acoustic wave in the reference specimen. This paper also presents an experimental determination of the density and the Young's modulus of the Inconel 600 oxide, which are required as inputs to calculate the acoustic impedance used in the theoretical model.

Novel acid mono azo dye compound: Synthesis, characterization, vibrational, optical and theoretical investigations of 2-[(E)-(8-hydroxyquinolin-5-yl)-diazenyl]-4,5-dimethoxybenzoic acid

NASA Astrophysics Data System (ADS)

Saçmacı, Mustafa; Çavuş, Hatice Kanbur; Arı, Hatice; Şahingöz, Recep; Özpozan, Talat

2012-11-01

Novel acid mono azo dye, 2-[(E)-(8-hydroxyquinolin-5yl)-diazenyl]-4,5-dimethoxybenzoic acid (HQD), was synthesized by coupling diazonium salt solution of 2-amino-4,5-dimethoxybenzoic acid (DMA) with 8-hydroxyquinoline (HQ). This dye was characterized by UV-vis, IR & Raman, 1H and 13C NMR spectroscopic techniques and elemental analysis. The normal coordinate analysis of HQD was also performed to assign each band in vibrational spectra. DFT (B3LYP and B3PW91) calculations were employed to optimize the geometry, to interpret NMR spectra, to calculate and to determine the stable tautomeric structure of the compound. Natural Bond Orbital (NBO) analysis was performed to investigate intramolecular interactions. The vibrational spectral data obtained from solid phase IR & Raman spectra were assigned based on the results of the theoretical calculations. UV-vis spectroscopic technique was employed to obtain the optical band gap of HQD. The analysis of the optical absorption data revealed the existence of direct and indirect transitions in the optical band gaps. The optical band gaps of HQD have been found 1.95 and 1.90 eV for direct and indirect transitions, respectively.