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Sample records for chromatography theoretical investigations

  1. Electrochemically modulated liquid chromatography: Theoretical investigations and applications from the perspectives of chromatography and interfacial electrochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Keller, David W. [Iowa State Univ., Ames, IA (United States)

    2005-01-01

    Electrochemically modulated liquid chromatography (EMLC) employs a conductive material as both a stationary phase for chromatographic separations and as a working electrode for performing electrochemistry experiments. This dual functionality gives EMLC the capacity to manipulate chromatographic separations by changing the potential applied (Eapp) to the stationary phase with respect to an external reference. The ability to monitor retention as a function of Eapp provides a means to chromatographically monitor electrosorption processes at solid-liquid interfaces. In this dissertation, the retention mechanism for EMLC is examined from the perspective of electrical double layer theory and interfacial thermodynamics. From the chromatographic data, it is possible to determine the interfacial excess (Λ) of a solute and changes in interfacial tension (dγ) as a function of both Eapp and the supporting electrolyte concentration. Taken together, these two experimentally manipulated parameters can be examined within the context of the Gibbs adsorption equation to delineate the contribution of a variety of interfacial properties, including the charge of solute on the stationary phase and the potential of zero charge (PZC), to the mechanism behind EMLC-based retention. The chromatographic probing of interfacial phenomena is complemented by electroanalytical experiments that exploit the ability to monitor the electronic current flowing through an EMLC column. Cyclic voltammetry and chronoamperometry of an EMLC column are used to determine the electronic performance characteristics of an EMLC column. An electrochemical flow injection analysis of a column is provided in which the current required to maintain a constant Eapp is monitored and provides a way to examine the influence that acetonitrile and supporting electrolyte composition, flow rate, column backpressure, and ionic strength have on the structure of electrified interfaces.

  2. UNIFIED THEORETICAL MOMENT EXPRESSIONS FOR ELUTION CHROMATOGRAPHY AND FRONTAL CHROMATOGRAPHY

    Institute of Scientific and Technical Information of China (English)

    YANGGengliang; TAOZuyi

    1992-01-01

    The unified theoretical moment expressions for elution chromatography and frontal chromatography when the sorption process is described by a linear model were derived. The moment expressions derived by previous authors can be obtained from these unified theoretical moment expressions. In this paper, a mathematical analysis has been carried out so as to set up a unified theoretical basis for elution and frontal chromatography.

  3. Theoretical Investigations Regarding Single Molecules

    DEFF Research Database (Denmark)

    Pedersen, Kim Georg Lind

    interfere destructively or constructively. Destructive interference effects in electron transport could potentially improve thermo-electrics, organic logic circuits and energy harvesting. We have investigated destructive interference in off-resonant transport through organic molecules, and have found a set...

  4. Theoretical investigation of exchange bias

    Institute of Scientific and Technical Information of China (English)

    Xiong Zhi-Jie; Wang Huai-Yu; Ding Ze-Jun

    2007-01-01

    The exchange bias of bilayer magnetic films consisting of ferromagnetic (FM) and antiferromagnetic (AFM) layers in an uncompensated case is studied by use of the many-body Green's function method of quantum statistical theory.The effects of the layer thickness and temperature and the interfacial coupling strength on the exchange bias HE are investigated. The dependence of the exchange bias HE on the FM layer thickness and temperature is qualitatively in agreement with experimental results. When temperature varies, both the coercivity HC and HE decrease with the temperature increasing. For each FM thickness, there exists a least AFM thickness in which the exchange bias occurs,which is called pinning thickness.

  5. Theoretical Studies of PCl3/H2 Gas Chromatography Mechanism

    Institute of Scientific and Technical Information of China (English)

    WANG Yan-Li; MA Lin; SUN Ren-An

    2007-01-01

    Density functional theory B3LYP method was firstly applied to fully optimize the geometrical configuration of each stable point on PCl3/H2 gas chromatography reaction potential energy surface on the 6-311G** basis set, and single point energy was computed at the QCISD(T)/ 6-311G** level, then the transition state was validated by analyzing the unique imaginary vibration modes of each transition state and calculating intrinsic reaction coordinate (IRC), and the major reaction and competing reaction paths of PCl3/H2 gas chromatography reaction were presented through comparing active energy barrier, and phosphor was finally gained from the reaction of PH and PCl.

  6. Theoretical Investigation of Guide Wave Flowmeter

    Science.gov (United States)

    Sato, Harumichi; Lebedev, Maxim; Akedo, Jun

    2007-07-01

    Cylindrical pipes are widely used in industries such as nuclear power plants and micro total analysis systems (μTAS). Measuring the flow rate of fluid in such pipes is critical. Ultrasonic flowmeters are noncontact, nondestructive, and easy-to-use devices, and are therefore widely used. However, typical bulk-wave-based ultrasonic flowmeters cannot be used for pipes narrower than the wavelength of bulk waves. For such pipes, we are currently developing a “guide wave flowmeter” that uses guide waves instead of bulk waves. Previously, we theoretically and experimentally investigated a pipe filled with quiescent fluid for all modes [Jpn. J. Appl. Phys. 45 (2006) 4573]. In this study, we expanded our theoretical investigation to a cylindrical pipe containing flowing fluid, and then compared the results with experimental results. Both the theoretical and experimental results revealed that the flow rate can be determined by measuring the sound velocity (propagation time) of guide waves. This is the operating principle of our guide wave flowmeter.

  7. Theoretical study of rock mass investigation efficiency

    Energy Technology Data Exchange (ETDEWEB)

    Holmen, Johan G.; Outters, Nils [Golder Associates, Uppsala (Sweden)

    2002-05-01

    The study concerns a mathematical modelling of a fractured rock mass and its investigations by use of theoretical boreholes and rock surfaces, with the purpose of analysing the efficiency (precision) of such investigations and determine the amount of investigations necessary to obtain reliable estimations of the structural-geological parameters of the studied rock mass. The study is not about estimating suitable sample sizes to be used in site investigations.The purpose of the study is to analyse the amount of information necessary for deriving estimates of the geological parameters studied, within defined confidence intervals and confidence level In other words, how the confidence in models of the rock mass (considering a selected number of parameters) will change with amount of information collected form boreholes and surfaces. The study is limited to a selected number of geometrical structural-geological parameters: Fracture orientation: mean direction and dispersion (Fisher Kappa and SRI). Different measures of fracture density (P10, P21 and P32). Fracture trace-length and strike distributions as seen on horizontal windows. A numerical Discrete Fracture Network (DFN) was used for representation of a fractured rock mass. The DFN-model was primarily based on the properties of an actual fracture network investigated at the Aespoe Hard Rock Laboratory. The rock mass studied (DFN-model) contained three different fracture sets with different orientations and fracture densities. The rock unit studied was statistically homogeneous. The study includes a limited sensitivity analysis of the properties of the DFN-model. The study is a theoretical and computer-based comparison between samples of fracture properties of a theoretical rock unit and the known true properties of the same unit. The samples are derived from numerically generated boreholes and surfaces that intersect the DFN-network. Two different boreholes are analysed; a vertical borehole and a borehole that is

  8. Theoretical and experimental investigations of Chinese evacuated tubular solar collectors

    DEFF Research Database (Denmark)

    Qin, Lin; Furbo, Simon

    1999-01-01

    Four different marketed Chinese evacuated tubular solar collectors have been investigated both theoretically and experimentally. The advantages of the investigated solar collectors compared to normal flat plate collectors were elucidated.......Four different marketed Chinese evacuated tubular solar collectors have been investigated both theoretically and experimentally. The advantages of the investigated solar collectors compared to normal flat plate collectors were elucidated....

  9. Theoretical And Experimental Investigation Of Reditrons

    Science.gov (United States)

    Kwan, T. J.; Davis, H. A.; Fulton, R. D.; Sherwood, E. G.

    1988-05-01

    We have carried out theoretical and experimental study to optimize the efficiency of microwave production of the reditron. In the optimal configuration, we have achieved the production of 3.3 GW of microwave radiation at 10.0% efficiency with a very narrow spectrum centered at 2.15 GHz. This is roughly a factor of 3.5 increase in efficiency and about 3 in bandwidth narrowing over conventional vircators. In additon, we found that the use of cavities can achieved bandwidth narrowing, stability of frequency during repeated operation, improvement of mode selectivity.

  10. Improper ferroelectricity: A theoretical and experimental investigation

    Science.gov (United States)

    Hardy, J. R.; Ullman, F. G.

    1984-02-01

    A combined theoretical and experimental study has been made of the origins and properties of the improper ferroelectricity associated with structural modulations of non-zero wavelengths. Two classes of materials have been studied: rare earth molybdates (specifically, gadolinium molybdate: GMO), and potassium selenate and its isomorphs. In the former, the modulation is produced by a zone boundary phonon instability, and in the latter by the instability of a phonon of wave vector approximately two-thirds of the way to the zone-boundary. In the second case the initial result is a modulated structure whose repeat distance is not a rational multiple of the basic lattice repeat distance. This result is a modulated polarization which, when the basic modulation locks in to a rational multiple of the lattice spacing, becomes uniform, and improper ferroelectricity results. The origins of these effects have been elucidated by theoretical studies, initially semi-empirical, but subsequently from first-principles. These complemented the experimental work, which primarily used inelastic light scattering, uniaxial stress, and hydrostatic pressure, to probe the balance between the interionic forces through the effects on the phonons and dielectric properties.

  11. Theoretical investigation electroopticalof nonlinear properties ofchromophores

    Institute of Scientific and Technical Information of China (English)

    ZhouYu-fang; ZhuangDe-xin

    2004-01-01

    Organic electrooptical (EO) chromophores are now gaining more attention because the property of organic photorefrative (PR) materials could be controlled by doped EO chromophores. In this paper, nonlinear optical (NLO) properties of a new group of organic electrcoptical chromophores, synthesized recently in our laboratory, were elucidated theoretically with the quantum chemical density functional theory (DFT) and the intermediate neglect of differential overlap Hamilton and the configuration interaction (INDO/CI), as well as semiemperical Austin Modlel 1 (AM1) methods. The electronic transition intensity, dipole moment and the second- order polarizability were obtained. The results show this group of chromophores possess appropriate optical absorption property and good electrooptical property and optical activity. The second-order polarizabilities β are as large as the order of 10-29 to 10-28 ESU, indicating the promising applications in the future. The physical mechanism of NLO is discussed by means of molecular orbital and electronic charge distribution.

  12. Theoretical investigations relevant to magnetic fusion research

    International Nuclear Information System (INIS)

    Substantial and significant progress on several fronts of our investigations has been achieved since our last renewal proposal. A brief discussion of these results and their relevance to on-going national experiments will precede the proposed work in each area

  13. Electrically Responsive Surfaces: Experimental and Theoretical Investigations.

    Science.gov (United States)

    Cantini, Eleonora; Wang, Xingyong; Koelsch, Patrick; Preece, Jon A; Ma, Jing; Mendes, Paula M

    2016-06-21

    the surface-tethered molecules under electroinduced switching, but also provided an in-depth characterization of the system reversibility. Furthermore, the unique support from molecular dynamics (MD) simulations is highlighted. MD simulations with polarizable force fields (FFs), which could give proper description of the charge polarization caused by electrical stimulus, have helped not only back many of the experimental observations, but also to rationalize the mechanism of switching behavior. More importantly, this polarizable FF-based approach can efficiently be extended to light or pH stimulated surfaces when integrated with reactive FF methods. The interplay between experimental and theoretical studies has led to a higher level of understanding of the switchable surfaces, and to a more precise interpretation and rationalization of the observed data. The perspectives on the challenges and opportunities for future progress on stimuli-responsive surfaces are also presented. PMID:27268783

  14. Chromatography.

    Science.gov (United States)

    Brantley, L. Reed, Sr.; Demanche, Edna L.; Klemm, E. Barbara; Kyselka, Will; Phillips, Edwin A.; Pottenger, Francis M.; Yamamoto, Karen N.; Young, Donald B.

    This booklet presents some activities on chromatography. Directions for preparing leaf pigment extracts using alcohol are given, and paper chromatography and thin-layer chromatography are described as modifications of the basic principles of chromatography. (KHR)

  15. Application of gas chromatography to the investigations on polypropylene radiolysis

    International Nuclear Information System (INIS)

    Refinement of the gas chromatography (GC) instrumental approach permitted not only improvement of investigation in basic research, but also development of a new kind of polypropylene blends, more suitable for the production of medical devices and radiation sterilization. It has been shown, that using the GC method not only methane and carbon dioxide can be measured, but also the consumption of oxygen which reacts with free radicals on the polypropylene chain

  16. On the possibility of shear-driven chromatography: a theoretical performance analysis.

    Science.gov (United States)

    Desmet, G; Baron, G V

    1999-09-01

    The use of shear forces for the generation of the mobile phase flow in chromatographic separations is proposed. This novel chromatographic operating principle, referred to as shear-driven chromatography (SDC), completely circumvents the pressure-drop limitation of conventional pressure-driven GC and LC without affecting the operational flexibility (choice of mobile and stationary phases, possibility of solvent and/or temperature programming, etc.). In the present paper, the expression for the height equivalent to a theoretical plate in SDC in a channel with a flat rectangular cross-section is established and is used to demonstrate the large gain in analysis speed under LC, GC and supercritical fluid chromatography conditions. PMID:10514973

  17. Experimental and theoretical investigation of high gradient acceleration

    Energy Technology Data Exchange (ETDEWEB)

    Wurtele, J.S.; Bekefi, G.; Chen, C.; Chen, S.C.; Temkin, R.J.

    1993-01-01

    This report contains a technical progress summary of the research conducted under the auspices of DOE Grant No. DE-AC02-91-ER40648, Experimental and Theoretical Investigations of High Gradient Acceleration''. This grant supports three research tasks: Task A consists of the design, fabrication and testing of a 17GHz RF photocathode gun, which can produce 2ps electron pulses with up to 1nC of charge at 2MeV energy and at a 1OHz repetition rate. Task B supports the testing of high gradient acceleration at 33GHz structure, and Task C comprises theoretical investigations, both in support of the experimental tasks and on critical physics issues for the development of high energy linear colliders.

  18. Experimental and theoretical investigation of high gradient acceleration

    International Nuclear Information System (INIS)

    This report contains a technical progress summary of the research conducted under the auspices of DOE Grant No. DE-AC02-91-ER40648, ''Experimental and Theoretical Investigations of High Gradient Acceleration''. This grant supports three research tasks: Task A consists of the design, fabrication and testing of a 17GHz RF photocathode gun, which can produce 2ps electron pulses with up to 1nC of charge at 2MeV energy and at a 1OHz repetition rate. Task B supports the testing of high gradient acceleration at 33GHz structure, and Task C comprises theoretical investigations, both in support of the experimental tasks and on critical physics issues for the development of high energy linear colliders

  19. Some theoretical and practical aspects in the separation of humic substances by combined liquid chromatography methods.

    Science.gov (United States)

    Hutta, Milan; Góra, Róbert; Halko, Radoslav; Chalányová, Mária

    2011-12-01

    Permanent need to understand nature, structure and properties of humic substances influences also separation methods that are in a wide scope used for fractionation, characterization and analysis of humic substances (HS). At the first glance techniques based on size-exclusion phenomena are the most useful and utilized for relating elution data to the molecular mass distribution of HS, however, with some limitations and exceptions, respectively, in the structural investigation of HS. The second most abundant separation mechanism is reversed-phase based on weak hydrophobic interactions beneficially combined with the step gradients inducing distinct features in rather featureless analytical signal of HS. Relatively great effort is invested to the developments of immobilized-metal affinity chromatography mimicking chelate-forming properties of HS as ligands in the environment. Surprisingly, relatively less attention is given to the ion-ion interactions based ion-exchange chromatography of HS. Chromatographic separation methods play also an important role in the examination of interactions of HS with pesticides. They allow us to determine binding constants and the other data necessary to predict the mobility of chemical pollutants in the environment. HS is frequently adversely acting in analytical procedures as interfering substance, so more detailed information is desired on manifestation of its numerous properties in analytical procedures. The article topic is covered by the review emphasizing advances in the field done in the period of last 10 years from 2000 till 2010.

  20. Theoretical investigation of ordering and complexation in solutions of polyelectrolytes

    OpenAIRE

    Oskolkov, Nikolay

    2007-01-01

    The PhD thesis is dedicated to the theoretical investigation of two effects taking place in the ion-containing polymeric systems, namely, nematic ordering in solutions of rodlike polyelectrolytes and complexation in solutions of oppositely charged polyelectrolytes taking into account the effect of charge inversion (overcharging) of macroions. The correlation free energy of electrostatic interactions in solutions of rodlike polyelectrolytes was calculated within the framework of the Debye-H...

  1. Heuristics in Argumentation: A Game-Theoretical Investigation

    OpenAIRE

    Prakken, Henry; Riveret, Régis; Rotolo, Antonino; Sartor, Giovanni

    2008-01-01

    This paper provides a game-theoretical investigation on how to determine optimal strategies in dialogue games for argumentation. To make our ideas as widely applicable as possible, we adopt an abstract dialectical setting and model dialogues as extensive games with perfect information where optimal strategies are determined by preferences over outcomes of the disputes. In turn, preferences are specified in terms of expected utility combining the probability of success of arguments with the co...

  2. Determination of theoretical retention times for peptides analyzed by reversed- -phase high-performance liquid chromatography

    Directory of Open Access Journals (Sweden)

    Jerzy Dziuba

    2011-06-01

    Full Text Available   Background. Peptides are important components of foods mainly due to their biological activity. The basic method of their identification is reversed phase high-performance liquid chromatography coupled with electrospray-ionization mass spectrometry (RP-HPLC-ESI-MS. Retention time (tR prediction in silico is very helpful in analysis of multicomponent peptide mixtures. One of problems associated with RP-HPLC-ESI-MS is deterioration of mass spectra quality by trifluoroacetic acid (TFA. This problem can be avoided through the use of chromatographic columns designed for work with low TFA concentrations in mobile phase. The objective of this study was to determine the correlations between peptide retention times predicted with the use of a program available on-line and experimental retention times obtained using the column working with low TFA concentrations. Material and methods. The set of synthetic peptides and bovine α-lactalbumin fragments (18 peptides was used in the experiment. Theoretical retention times were calculated using Sequence Specific Retention Calculator (SSRC program. The experimental retention times were measured via RP-HPLC-ESI-MS method using column working with low TFA content. The dependence between theoretical and experimental tR was expressed via empirical equations. Results. The best correlation between theoretical and experimental retention times of peptides containing at least four amino acid residues has been obtained when third order polynomial (R² = 0.9536. Prediction quality for di- and tripeptides was significantly lower. The method described can be applied for cysteine-containing peptides although our sample preparation procedure did not include modification of this amino acid, taken into attention by SSRC program. Conclusions. The results of this study validate the usefulness of a third degree polynomial as a simple function describing the correlation between peptide retention times predicted by an on

  3. Theoretical investigation of the molecular structure of the isoquercitrin molecule

    Science.gov (United States)

    Cornard, J. P.; Boudet, A. C.; Merlin, J. C.

    1999-09-01

    Isoquercitrin is a glycosilated flavonoid that has received a great deal of attention because of its numerous biological effects. We present a theoretical study on isoquercitrin using both empirical (Molecular Mechanics (MM), with MMX force field) and quantum chemical (AM1 semiempirical method) techniques. The most stable structures of the molecule obtained by MM calculations have been used as input data for the semiempirical treatment. The position and orientation of the glucose moiety with regard to the remainder of the molecule have been investigated. The flexibility of isoquercitrin principally lies in rotations around the inter-ring bond and the sugar link. In order to know the structural modifications generated by the substitution by a sugar, geometrical parameters of quercetin (aglycon) and isoquercitrin have been compared. The good accordance between theoretical and experimental electronic spectra permits to confirm the reliability of the structural model.

  4. Theoretical investigations of intersubband relaxation in quantum wells

    CERN Document Server

    Khan-Ngern, S

    2002-01-01

    In this thesis intersubband relaxation of electrons in quantum wells is theoretically investigated. Firstly, the in-plane kinetic energy, and also well width dependences of electron intra- or intersubband scattering rates (or times), associated by longitudinal optical (LO) phonon emission in a semiconductor single quantum well (SQW) structure are presented. Semi-analytic calculations are carried out for a GaAs/Al sub 0 sub . sub 3 Ga sub 0 sub . sub 7 As SQW structure. The results show that the scattering rates (both for intra- and intersubband scattering) weakly depend on in-plane kinetic energy of the electron. Furthermore, the resulting calculations of well width dependence show that intrasubband scattering times gradually increase with well width contrasting with the intersubband scattering times which display a monotonic decrease. A theoretical study of the condition to achieve inverted population in a semiconductor double quantum well (DQW) structure is also presented. The LO-phonon assisted tunneling r...

  5. Challenges in the theoretical investigations of lipid membrane configurations

    Institute of Scientific and Technical Information of China (English)

    Tu Zhan-Chun

    2013-01-01

    We report some key results in the theoretical investigations of configurations of lipid membranes and present several challenges in this field,which involve (i) the exact solutions to the shape equation of lipid vesicles,(ii) the exact solutions to the governing equations of open lipid membranes,(iii) the neck condition of two-phase vesicles in the budding state,(iv)the nonlocal theory of membrane elasticity,and (v) the relationship between the symmetry and the magnitude of the free energy.

  6. Theoretical Investigation of Trust in Small and Medium Sized Enterprises

    Directory of Open Access Journals (Sweden)

    Valentinas Navickas

    2014-06-01

    Full Text Available The hectic pace of competition pushes the sector of small and medium enterprise to adopt sophisticated marketing ideas. In this context, customers are becoming more and more selective. However, expansion possibilities are burdened by the great variety of limitations. The current study paper aims to investigate the academic perception of trust which is treated as competitive advantage for small and medium enterprises. The object of the article is trust in small and medium enterprises. It has three objectives: to analyse small and medium enterprise characteristics through the academic perspective; to consider trust from the theoretical point of view; and to present the models that centre their attention on the trust as a construct that enhances customer satisfaction. Regarding the novelty of the current study, it brings a novel approach on a great variety of collected understandings of trust and puts an important foundation for future theory and practice investigations.

  7. An Experimental and Theoretical Investigation of Electrostatically Coupled Cantilever Microbeams

    KAUST Repository

    Ilyas, Saad

    2016-06-16

    We present an experimental and theoretical investigation of the static and dynamic behavior of electrostatically coupled laterally actuated silicon microbeams. The coupled beam resonators are composed of two almost identical flexible cantilever beams forming the two sides of a capacitor. The experimental and theoretical analysis of the coupled system is carried out and compared against the results of beams actuated with fixed electrodes individually. The pull-in characteristics of the electrostatically coupled beams are studied, including the pull-in time. The dynamics of the coupled dual beams are explored via frequency sweeps around the neighborhood of the natural frequencies of the system for different input voltages. Good agreement is reported among the simulation results and the experimental data. The results show considerable drop in the pull-in values as compared to single microbeam resonators. The dynamics of the coupled beam resonators are demonstrated as a way to increase the bandwidth of the resonator near primary resonance as well as a way to introduce increased frequency shift, which can be promising for resonant sensing applications. Moreover the dynamic pull-in characteristics are also studied and proposed as a way to sense the shift in resonance frequency.

  8. Investigations on Actuator Dynamics through Theoretical and Finite Element Approach

    Directory of Open Access Journals (Sweden)

    Somashekhar S. Hiremath

    2010-01-01

    Full Text Available This paper gives a new approach for modeling the fluid-structure interaction of servovalve component-actuator. The analyzed valve is a precision flow control valve-jet pipe electrohydraulic servovalve. The positioning of an actuator depends upon the flow rate from control ports, in turn depends on the spool position. Theoretical investigation is made for No-load condition and Load condition for an actuator. These are used in finite element modeling of an actuator. The fluid-structure-interaction (FSI is established between the piston and the fluid cavities at the piston end. The fluid cavities were modeled with special purpose hydrostatic fluid elements while the piston is modeled with brick elements. The finite element method is used to simulate the variation of cavity pressure, cavity volume, mass flow rate, and the actuator velocity. The finite element analysis is extended to study the system's linearized response to harmonic excitation using direct solution steady-state dynamics. It was observed from the analysis that the natural frequency of the actuator depends upon the position of the piston in the cylinder. This is a close match with theoretical and simulation results. The effect of bulk modulus is also presented in the paper.

  9. A game theoretic investigation of deception in network security

    Energy Technology Data Exchange (ETDEWEB)

    Carroll, Thomas E.; Grosu, Daniel

    2010-12-03

    We perform a game theoretic investigation of the effects of deception on the interactions between an attacker and a defender of a computer network. The defender can employ camouflage by either disguising a normal system as a honeypot or by disguising a honeypot as a normal system. We model the interactions between defender and attacker using a signaling game, a non-cooperative two player dynamic game of incomplete information. For this model, we determine which strategies admit perfect Bayesian equilibria. These equilibria are refined Nash equilibria in which neither the defender nor the attacker will unilaterally choose to deviate from their strategies. Finally, we discuss the benefits of employing deceptive equilibrium strategies in the defense of a computer network.

  10. Theoretical investigations of grout seal longevity - Final report

    International Nuclear Information System (INIS)

    Theoretical investigations into the longevity of repository seals have dealt primarily with the development of a methodology to evaluate interactions between portland cement-based grout and groundwater. Evaluation of chemical thermodynamic equilibria between grout and groundwater, and among grout, groundwater, and granitic host rock phases using the geochemical codes EQ3NR/EQ6 suggests that a fracture filled with grout and saturated with groundwater will tend to fill and 'tighten' with time. Results of these investigations suggest that cement grout seals will maintain an acceptable level of performance for tens of thousands to millions of years, provided the repository is sited where groundwater chemistry is compatible with the seals and hydrologic gradients are low. The results of the grout: groundwater: rock calculations suggest that buffering of the fracture seals chemical systems by the granite rock may be important in determining the long-term fate of grout seals and the resulting phase assemblage in the fracture. The similarity of the modelled reaction products to those observed in naturally filled fractures suggests that with time equilibrium will be approached and grouted fractures subject to low hydrologic gradients will continue to seal. If grout injected into fractures materially reduces groundwater flux, the approach to chemical equilibrium will likely be accelerated. In light of this, even very thin or imperfectly grouted fractures would tighten in suitable hydrogeologic environments. (29 refs.) (au)

  11. Theoretical investigation of two-frequency generation mechanism in vircator

    International Nuclear Information System (INIS)

    At present, the virtual cathode systems (vircators) are used for generation of powerful emission. One of peculiarities of the magneto-insulated diode vircator is the generation possibility on the two frequencies. In particular, it can be used for plasma heating of fusion plasmas. In present paper the two-frequency generation mechanism for increasing of emission efficiency and realizing of the emission parameters operating is investigated. The problem has been investigated by means analytical and numerical methods. It has been shown that two-frequency generation regime is conditioned by two virtual cathodes forming. In result, the nonsymmetrical potential well is formed in which the flow electrons are captured. It has obtained that the depth of the potential well and emission power are considerably higher for the foil system in comparison with foilless system. The dependencies of frequency spectrum and efficiency on system geometry and external magnetic field have been determined. It has been shown that the frequency spectrum and emission power do not depend on drift tube length if it exceeds the Debye radius calculated with taking into account the reduction coefficient. The influence of transverse impulse and velocity spread on efficiency are studied. Comparison of theoretical results with experiments is carried out

  12. Theoretical and experimental investigation of multispectral photoacoustic osteoporosis detection method

    Science.gov (United States)

    Steinberg, Idan; Hershkovich, Hadas Sara; Gannot, Israel; Eyal, Avishay

    2014-03-01

    Osteoporosis is a widespread disorder, which has a catastrophic impact on patients lives and overwhelming related to healthcare costs. Recently, we proposed a multispectral photoacoustic technique for early detection of osteoporosis. Such technique has great advantages over pure ultrasonic or optical methods as it allows the deduction of both bone functionality from the bone absorption spectrum and bone resistance to fracture from the characteristics of the ultrasound propagation. We demonstrated the propagation of multiple acoustic modes in animal bones in-vitro. To further investigate the effects of multiple wavelength excitations and of induced osteoporosis on the PA signal a multispectral photoacoustic system is presented. The experimental investigation is based on measuring the interference of multiple acoustic modes. The performance of the system is evaluated and a simple two mode theoretical model is fitted to the measured phase signals. The results show that such PA technique is accurate and repeatable. Then a multiple wavelength excitation is tested. It is shown that the PA response due to different excitation wavelengths revels that absorption by the different bone constitutes has a profound effect on the mode generation. The PA response is measured in single wavelength before and after induced osteoporosis. Results show that induced osteoporosis alters the measured amplitude and phase in a consistent manner which allows the detection of the onset of osteoporosis. These results suggest that a complete characterization of the bone over a region of both acoustic and optical frequencies might be used as a powerful tool for in-vivo bone evaluation.

  13. Experimental Investigation and Theoretical Modeling of Nanosilica Activity in Concrete

    Directory of Open Access Journals (Sweden)

    Han-Seung Lee

    2014-01-01

    Full Text Available This paper presents experimental investigations and theoretical modeling of the hydration reaction of nanosilica blended concrete with different water-to-binder ratios and different nanosilica replacement ratios. The developments of chemically bound water contents, calcium hydroxide contents, and compressive strength of Portland cement control specimens and nanosilica blended specimens were measured at different ages: 1 day, 3 days, 7 days, 14 days, and 28 days. Due to the pozzolanic reaction of nanosilica, the contents of calcium hydroxide in nanosilica blended pastes are considerably lower than those in the control specimens. Compared with the control specimens, the extent of compressive strength enhancement in the nanosilica blended specimens is much higher at early ages. Additionally, a blended cement hydration model that considers both the hydration reaction of cement and the pozzolanic reaction of nanosilica is proposed. The properties of nanosilica blended concrete during hardening were evaluated using the degree of hydration of cement and the reaction degree of nanosilica. The calculated chemically bound water contents, calcium hydroxide contents, and compressive strength were generally consistent with the experimental results.

  14. Experimental and theoretical investigation of anaerobic fluidized bed biofilm reactors

    Directory of Open Access Journals (Sweden)

    M. Fuentes

    2009-09-01

    Full Text Available This work presents an experimental and theoretical investigation of anaerobic fluidized bed reactors (AFBRs. The bioreactors are modeled as dynamic three-phase systems. Biochemical transformations are assumed to occur only in the fluidized bed zone. The biofilm process model is coupled to the system hydrodynamic model through the biofilm detachment rate; which is assumed to be a first-order function of the energy dissipation parameter and a second order function of biofilm thickness. Non-active biomass is considered to be particulate material subject to hydrolysis. The model includes the anaerobic conversion for complex substrate degradation and kinetic parameters selected from the literature. The experimental set-up consisted of two mesophilic (36±1ºC lab-scale AFBRs (R1 and R2 loaded with sand as inert support for biofilm development. The reactor start-up policy was based on gradual increments in the organic loading rate (OLR, over a four month period. Step-type disturbances were applied on the inlet (glucose and acetic acid substrate concentration (chemical oxygen demand (COD from 0.85 to 2.66 g L-1 and on the feed flow rate (from 3.2 up to 6.0 L d-1 considering the maximum efficiency as the reactor loading rate switching. The predicted and measured responses of the total and soluble COD, volatile fatty acid (VFA concentrations, biogas production rate and pH were investigated. Regarding hydrodynamic and fluidization aspects, variations of the bed expansion due to disturbances in the inlet flow rate and the biofilm growth were measured. As rate coefficients for the biofilm detachment model, empirical values of 3.73⋅10(4 and 0.75⋅10(4 s² kg-1 m-1 for R1 and R2, respectively, were estimated.

  15. Theoretical investigation on shocklets in compressible boundary layers

    Institute of Scientific and Technical Information of China (English)

    袁湘江; 刘智勇; 沈洁; 李国良

    2014-01-01

    By the shock relationships, the wavy characteristics and the forming condi-tions of a shock wave are analyzed. The wavy characteristics of an Euler system are stud-ied theoretically. The present research focuses on the wavy characteristics of Tollmien-Schlichting (T-S) waves, the excitation conditions of shocklets in compressible boundary layers, and the viscous effect on shock. The possibility of existence of shocklets in the compressible boundary layer and the physical mechanism of formation are theoretically interpreted.

  16. Applying Theoretical Approach for Predicting the Selective Calcium Channel Blockers Pharmacological Parameter by Biopartitioning Micellar Chromatography

    Institute of Scientific and Technical Information of China (English)

    WANG Su-Min; YANG Geng-Liang; LI Zhi-Wei; LIU Hai-Yan; GUO Hui-Juan

    2006-01-01

    The usefulness of biopartitioning micellar chromatography (BMC) for predicting oral drug acute toxicity and apparent bioavailability was demonstrated. A logarithmic model (an LD50 model) and the second order polynomial models (apparent bioavailability model) have been obtained using the retention data of the selective calcium channel blockers to predict pharmacological properties of compounds. The use of BMC is simple, reproducible and can provide key information about the acute toxicity and transport properties of new compounds during the drug discovery process.

  17. A Theoretical Study of the Separation Principle in Size Exclusion Chromatography

    DEFF Research Database (Denmark)

    Wang, Yanwei; Teraoka, Iwao; Hansen, Flemming Yssing;

    2010-01-01

    The principle of polymer separation in size exclusion chromatography (SEC) is studied based on a classical equilibrium partitioning theory. The task is to examine the correlation between the mean span dimension of polymer chains and their equilibrium partition coefficients with confining pores...... columns than the commonly considered slit model. The partition coefficients plotted as a function of the mean span dimension relative to the pore diameter are truly universal for wide pores and nearly so for flexible polymer chains with different architectures (linear, star, two-branch-point, and comb...

  18. Silicene: a review of recent experimental and theoretical investigations

    International Nuclear Information System (INIS)

    Silicene is the silicon counterpart of graphene, i.e. it consists in a single layer of Si atoms with a hexagonal arrangement. We present a review of recent theoretical and experimental works on this novel two dimensional material. We discuss first the structural, electronic and vibrational properties of free-standing silicene, as predicted from first-principles calculations. We next review theoretical studies on the interaction of silicene with different substrates. The growth and experimental characterization of silicene on Ag(1 1 1) is next discussed, providing insights into the different phases or atomic arrangements of silicene observed on this metallic surface, as well as on its electronic structure. Recent experimental findings about the likely formation of hexagonal Si nanosheets on MoS2 are also highlighted. (topical review)

  19. Experimental and theoretical investigation of direct frequency comb spectroscopy

    OpenAIRE

    Peters, Elisabeth

    2011-01-01

    This thesis reports on theoretical and experimental examination of two-photon direct frequency comb spectroscopy (DFCS) using atomic two-level systems. This method is a very promising tool to extend optical spectroscopy into the short wavelength region where only few cw laser sources exist. The high peak intensities of pulsed lasers facilitate efficient nonlinear conversion into frequency regions which are so far unexplored, for example by high harmonic generation (HHG). DFCS is based on...

  20. Theoretical and experimental investigations of stochastic boundaries in tokamaks

    International Nuclear Information System (INIS)

    The physics of stochastic boundaries are reviewed. The stochastic properties of magnetic field lines are recalled and related to the spectrum of the radial magnetic perturbation. The stochastic region, referred to as the divertor volume, is shown to be bounded to the edge plasma. Theoretical predictions for the transport of energy, current and particles in the divertor volume are analysed for both the laminar and ergodic regimes. (K.A.)

  1. Investigations in Experimental and Theoretical High Energy Physics

    Energy Technology Data Exchange (ETDEWEB)

    Krennrich, Frank [Iowa State University

    2013-07-29

    We report on the work done under DOE grant DE-FG02-01ER41155. The experimental tasks have ongoing efforts at CERN (ATLAS), the Whipple observatory (VERITAS) and R&D work on dual readout calorimetry and neutrino-less double beta decay. The theoretical task emphasizes the weak interaction and in particular CP violation and neutrino physics. The detailed descriptions of the final report on each project are given under the appropriate task section of this report.

  2. Theoretical investigation on the Schelling's critical neighborhood demand

    CERN Document Server

    Shin, Jae Kyun

    2014-01-01

    We derived the critical neighborhood demand in the Schelling's segregation model by studying the conditions for which a chain reaction of migrations of unsatisfied agents occurs. The essence of Schelling dynamics was approximated in two simplified models: (1) a random walk model for the initial stage of the migrations to illustrate the power-law behavior of chain reaction lengths under critical conditions, and (2) a two-room model for the whole process to represent a non-spatial version of segregation dynamics in the Schelling model. Our theoretical results showed good agreements with numerical results obtained from agent-based simulations.

  3. Theoretical investigation on the Schelling's critical neighborhood demand

    Science.gov (United States)

    Shin, Jae Kyun; Sayama, Hiroki

    2014-05-01

    We derived the critical neighborhood demand in the Schelling's segregation model by studying the conditions for which a chain reaction of migrations of unsatisfied agents occurs. The essence of Schelling dynamics was approximated in two simplified models: (1) a random walk model for the initial stage of the migrations to illustrate the power-law behavior of chain reaction lengths under critical conditions, and (2) a two-room model for the whole process to represent a non-spatial version of segregation dynamics in the Schelling model. Our theoretical results showed good agreements with numerical results obtained from agent-based simulations.

  4. Theoretical Investigation on a Novel Hydrodynamic Journal Bearing

    Institute of Scientific and Technical Information of China (English)

    路长厚; 陈淑江; 张建川

    2004-01-01

    To improve the static and dynamic performance of hydrodynamic journal beatings, a novel bearing is developed, which is a cone-shaped hydrodynamic bearing with spiral oil wedges. The major structural feature of this bearing is the three spiral circular recesses on the beating's surface, leading to improved characteristics. This paper aims to develop a model for design and calculation of the geometric parameters and the oil film thickness, and to provide a theoretical analysis to the static characteristics using a f'mite element method. Some new features are introduced.

  5. Theoretical Investigation of Negative Refraction in Metallic and Ferromagnetic Composites

    Institute of Scientific and Technical Information of China (English)

    SU Hua; LI Cheng-fang

    2004-01-01

    A new design of LHM (left-handed material) is suggested, in which the wave vector k and the energy flow S (the Poynting vector) are in the opposite direction. Metallic cores or lines are coated with ferromagnetic layers to obtain negative permittivity and permeability. This design may bring some improvements over the binary design, such as higher homogeneity, smaller volume size, lower power loss, higher convenience and economy. The analytical expressions for the permittivity ε and permeability μ are shown to be negative in certain direction and frequency regions. Two specific structures are theoretically discussed and proved to be left-handed.

  6. Theoretical repeatability assessment without repetitive measurements in gradient high-performance liquid chromatography.

    Science.gov (United States)

    Kotani, Akira; Tsutsumi, Risa; Shoji, Asaki; Hayashi, Yuzuru; Kusu, Fumiyo; Yamamoto, Kazuhiro; Hakamata, Hideki

    2016-07-01

    This paper puts forward a time and material-saving method for evaluating the repeatability of area measurements in gradient HPLC with UV detection (HPLC-UV), based on the function of mutual information (FUMI) theory which can theoretically provide the measurement standard deviation (SD) and detection limits through the stochastic properties of baseline noise with no recourse to repetitive measurements of real samples. The chromatographic determination of terbinafine hydrochloride and enalapril maleate is taken as an example. The best choice of the number of noise data points, inevitable for the theoretical evaluation, is shown to be 512 data points (10.24s at 50 point/s sampling rate of an A/D converter). Coupled with the relative SD (RSD) of sample injection variability in the instrument used, the theoretical evaluation is proved to give identical values of area measurement RSDs to those estimated by the usual repetitive method (n=6) over a wide concentration range of the analytes within the 95% confidence intervals of the latter RSD. The FUMI theory is not a statistical one, but the "statistical" reliability of its SD estimates (n=1) is observed to be as high as that attained by thirty-one measurements of the same samples (n=31). PMID:27266336

  7. Theoretical and experimental investigations of nano-Schottky contacts

    Science.gov (United States)

    Rezeq, Moh'd.; Eledlebi, Khouloud; Ismail, Mohammed; Dey, Ripon Kumar; Cui, Bo

    2016-07-01

    Formation of metal-semiconductor (M-S) contacts at sub-20 nanometer range is a key requirement for down-scaling of semiconductor devices. However, electrical measurements of M-S contacts at this scale have exhibited dramatic change in the current-voltage (I-V) characteristics compared to that of conventional (or planar) Schottky contacts. This change is actually attributed to the limited metal contact region where the transferred charge from the semiconductor into the metal is confined to a small surface area, which in turn results in an enhanced electric field at the nano-M-S interface. We here present detailed theoretical models to analyze the nano-M-S junctions at 10 nm contact range and then implement this analysis on the experimental data we conducted under these conditions. Both theoretical and experimental results demonstrate a significant effect of the contact size on the electronic structure of the M-S junctions and thus on the I-V characteristics. This effect is rather prominent when the size of the metal contact is substantially smaller than the width of conventional depletion region of the relevant planar M-S contacts.

  8. Experimental and theoretical investigations on shock wave induced phase transitions

    Science.gov (United States)

    Gupta, Satish C.; Sikka, S. K.

    2001-06-01

    Shock wave loading of a material can cause variety of phase transitions, like polymorphism, amorphization, metallization and molecular dissociations. As the shocked state lasts only for a very short duration (about a few microseconds or less), in-situ microscopic measurements are very difficult. Although such studies are beginning to be possible, most of the shock-induced phase transitions are detected using macroscopic measurements. The microscopic nature of the transition is then inferred from comparison with static pressure data or interpreted by theoretical methods. For irreversible phase transitions, microscopic measurements on recovered samples, together with orientation relations determined from selected area electron diffraction and examination of the morphology of growth of the new phase can provide insight into mechanism of phase transitions. On theoretical side, the current ab initio band structure techniques based on density functional formalism provide capability for accurate computation of the small energy differences (a few mRy or smaller) between different plausible structures. Total energy calculation along the path of a phase transition can furnish estimates of activation barrier, which has implications for understanding kinetics of phase transitions. Molecular dynamics calculations, where the new structure evolves naturally, are becoming increasingly popular especially for understanding crystal to amorphous phase transitions. Illustrations from work at our laboratory will be presented.

  9. Combine experimental and theoretical investigation on an alkaloid-Dimethylisoborreverine

    Science.gov (United States)

    Singh, Swapnil; Singh, Harshita; Karthick, T.; Agarwal, Parag; Erande, Rohan D.; Dethe, Dattatraya H.; Tandon, Poonam

    2016-01-01

    A combined experimental (FT-IR, 1H and 13C NMR) and theoretical approach is used to study the structure and properties of antimalarial drug dimethylisoborreverine (DMIB). Conformational analysis, has been performed by plotting one dimensional potential energy curve that was computed using density functional theory (DFT) with B3LYP/6-31G method and predicted conformer A1 as the most stable conformer. After full geometry optimization, harmonic wavenumbers were computed for conformer A1 at the DFT/B3LYP/6-311++G(d,P) level. A complete vibrational assignment of all the vibrational modes have been performed on the bases of the potential energy distribution (PED) and theoretical results were found to be in good agreement with the observed data. To predict the solvent effect, the UV-Vis spectra were calculated in different solvents by polarizable continuum model using TD-DFT method. Molecular docking studies were performed to test the biological activity of the sample using SWISSDOCK web server and Hex 8.0.0 software. The molecular electrostatic potential (MESP) was plotted to identify the reactive sites of the molecule. Natural bond orbital (NBO) analysis was performed to get a deep insight of intramolecular charge transfer. Thermodynamical parameters were calculated to predict the direction of chemical reaction.

  10. Theoretical investigation of nonlinear properties of electrooptical chromophores

    Institute of Scientific and Technical Information of China (English)

    Zhou Yu-fang; Zhuang De-xin

    2004-01-01

    Organic electrooptical (EO) chromophores are now gaining more attention because the property of organic photorefrative (PR) materials could be controlled by doped EO chromophores. In this paper, nonlinear optical (NLO) properties of a new group of organic electrooptical chromophores, synthesized recently in our laboratory, were elucidated theoretically with the quantum chemical density functional theory (DFT) and the intermediate neglect of differential overlap Hamilton and the configuration interaction (INDO/CI), as well as semiemperical Austin Model 1 (AM1) methods. The electronic transition intensity, dipole moment and the second- order polarizability were obtained. The results show this group of chrormophores possess appropriate optical absorption property and good electrooptical property and optical activity. The second-order polarizabilities βare as large as the order of 10-29 to 10-28 ESU, indicating the promising applications in the future. The physical mechanism of NLO is discussed by means of molecular orbital and electronic charge distribution.

  11. Opacity Measurement and Theoretical Investigation of Hot Silicon Plasma

    Science.gov (United States)

    Xiong, Gang; Yang, Jiamin; Zhang, Jiyan; Hu, Zhimin; Zhao, Yang; Qing, Bo; Yang, Guohong; Wei, Minxi; Yi, Rongqing; Song, Tianming; Li, Hang; Yuan, Zheng; Lv, Min; Meng, Xujun; Xu, Yan; Wu, Zeqing; Yan, Jun

    2016-01-01

    We report on opacity measurements of a silicon (Si) plasma at a temperature of (72 ± 5) eV and a density of (6.0 ± 1.2) mg cm-3 in the photon energy range of 1790-1880 eV. A 23 μg cm-2 Si foil tamped by 50 μg cm-2 CH layers on each side was heated to a hot-dense plasma state by X-ray radiation emitted from a D-shaped gold cavity that was irradiated by intense lasers. Absorption lines of 1s - 2p transitions of Si xiii to Si ix ions have been measured using point-projection spectroscopy. The transmission spectrum of the silicon plasma was determined by comparing the light passing through the plasma to the light from the same shot passing by the plasma. The density of the Si plasma was determined experimentally by side-on radiography and the temperature was estimated from the radiation flux data. Radiative hydrodynamic simulations were performed to obtain the temporal evolutions of the density and temperature of the Si plasma. The experimentally obtained transmission spectra of the Si sample plasma have been reproduced using a detailed term account model with the local thermodynamic equilibrium approximation. The energy levels, oscillator strengths and photoionization cross-sections used in the calculation were generated by the flexible atomic code. The experimental transmission spectrum was compared with the theoretical calculation and good agreement was found. The present experimental spectrum and theoretical calculation were also compared with the new opacities available in the Los Alamos OPLIB database.

  12. Theoretical flow investigations of an all glass evacuated tubular collector

    DEFF Research Database (Denmark)

    Shah, Louise Jivan; Furbo, Simon

    2007-01-01

    Heat transfer and flow structures inside all glass evacuated tubular collectors for different operating conditions are investigated by means of computational fluid dynamics. The investigations are based on a collector design with horizontal tubes connected to a vertical 14 manifold channel. Three...

  13. Application of Ion Chromatography to the Investigation of Real-World Samples

    Science.gov (United States)

    Whelan, Rebecca J.; Hannon, Theresa E.; Zare, Richard N.

    2004-01-01

    The use of ion chromatography (IC) as a means to teach important analytical concepts while giving the students a valuable opportunity to identify and investigate a real-world system of interest to them is described. A single IC apparatus can be tailored for different classes of analyses by the selection of different column-eluent combinations.

  14. [Investigations in dynamics of gauge theories in theoretical particle physics

    Energy Technology Data Exchange (ETDEWEB)

    1993-02-01

    The major theme of the theoretical physics research conducted under DOE support over the past several years has been within the rubric of the standard model, and concerned the interplay between symmetries and dynamics. The research was thus carried out mostly in the context of gauge field theories, and usually in the presence of chiral fermions. Dynamical symmetry breaking was examined both from the point of view of perturbation theory, as well as from non-perturbative techniques associated with certain characteristic features of specific theories. Among the topics of research were: the implications of abelian and non-abelian anomalies on the spectrum and possible dynamical symmetry breaking in any theory, topological and conformal properties of quantum fields in two and higher dimensions, the breaking of global chiral symmetries by vector-like gauge theories such as QCD, the phenomenological implications of a strongly interacting Higgs sector in the standard model, and the application of soliton ideas to the physics to be explored at the SSC.

  15. Theoretical and experimental investigation of methanol combustion under constant volume

    Energy Technology Data Exchange (ETDEWEB)

    Tatem, P.A.F.

    1984-01-01

    This work advances the area of zone modeling through the development of a five-zone theoretical model with time-incrementing capabilities to predict the results of burning liquid pool methanol fires in a gastight enclosure. The model consists of a liquid fuel bed, a developed flame above the fuel bed, a plume sitting on top of the flame, the enclosure walls, and an ambient gaseous medium existing between the enclosure walls and flame-plume boundaries. The model assumes chemical equilibrium to determine the energy available from the combusting fuel, and temperature-dependent equilibrium concentrations of the combustion products. Once the available energy has been dictated by the chemical equilibrium, the energy feedback occurring within each defined zone makes possible the prediction of the temperatures (ambient gas, flame, and plume), the mass evaporation rate of the fuel, and the total pressure and oxygen concentration within the enclosure. The physical effects of the oxygen concentration on a confined methanol fire were well established in this work through a comparison of the results from the enclosed model with model results from the same fire in the open.

  16. Theoretical investigation of the thermodynamic properties of metallic thin films

    Energy Technology Data Exchange (ETDEWEB)

    Hung, Vu Van [Vietnam Education Publishing House, 81 Tran Hung Dao, Hanoi (Viet Nam); Phuong, Duong Dai [Hanoi National University of Education, 136 Xuan Thuy, Hanoi (Viet Nam); Hoa, Nguyen Thi [University of Transport and Communications, Lang Thuong, Dong Da, Hanoi (Viet Nam); Hieu, Ho Khac, E-mail: hieuhk@duytan.edu.vn [Institute of Research and Development, Duy Tan University, K7/25 Quang Trung, Danang (Viet Nam)

    2015-05-29

    The thermodynamic properties of metallic thin films with face-centered cubic structure at ambient conditions were investigated using the statistical moment method including the anharmonicity effects of thermal lattice vibrations. The analytical expressions of Helmholtz free energy, lattice parameter, linear thermal expansion coefficient, specific heats at the constant volume and constant pressure were derived in terms of the power moments of the atomic displacements. Numerical calculations of thermodynamic properties have been performed for Au and Al thin films and compared with those of bulk metals. This research proposes that thermodynamic quantities of thin films approach the values of bulk when the thickness of thin film is about 70 nm. - Highlights: • Thermodynamic properties of thin films were investigated using the moment method. • Expressions of Helmholtz energy, expansion coefficient, specific heats were derived. • Calculations for Au, Al thin films were performed and compared with those of bulks.

  17. Theoretical investigation of the thermodynamic properties of metallic thin films

    International Nuclear Information System (INIS)

    The thermodynamic properties of metallic thin films with face-centered cubic structure at ambient conditions were investigated using the statistical moment method including the anharmonicity effects of thermal lattice vibrations. The analytical expressions of Helmholtz free energy, lattice parameter, linear thermal expansion coefficient, specific heats at the constant volume and constant pressure were derived in terms of the power moments of the atomic displacements. Numerical calculations of thermodynamic properties have been performed for Au and Al thin films and compared with those of bulk metals. This research proposes that thermodynamic quantities of thin films approach the values of bulk when the thickness of thin film is about 70 nm. - Highlights: • Thermodynamic properties of thin films were investigated using the moment method. • Expressions of Helmholtz energy, expansion coefficient, specific heats were derived. • Calculations for Au, Al thin films were performed and compared with those of bulks

  18. Theoretical and experimental investigation of microstrip rhombic resonators

    Science.gov (United States)

    Al-Charchafchi, S. H.; Boulkos, J.

    1990-06-01

    The resonant behavior of a novel microstrip rhombic resonator is investigated by analyzing an equivalent circuit based on transmission line modeling. Design curves showing the dependence of resonator performance on its parameters, as well as the substrate parameters, are presented. Experiments carried out showed a significant reduction in insertion loss when the rhombic resonator is dielectrically shielded. The resonator could be used as a microwave bandpass filter or a stabilization circuit for microwave oscillators in both hybrid and monolithic integrated circuits.

  19. Theoretical evaluation of peak capacity improvements by use of liquid chromatography combined with drift tube ion mobility-mass spectrometry.

    Science.gov (United States)

    Causon, Tim J; Hann, Stephan

    2015-10-16

    In the domain of liquid phase separations, the quality of separation obtainable is most readily gauged by consideration of classical chromatographic peak capacity theory. Column-based multidimensional strategies for liquid chromatography remain the most attractive and practical route for increasing the number of spatially resolved components in order to reduce stress on necessary mass spectrometric detection. However, the stress placed on a chromatographic separation step as a second dimension in a comprehensive online methodology (i.e. online LC×LC) is rather high. As an alternative to online LC×LC combinations, coupling of HPLC with ion mobility spectrometry hyphenated to mass spectrometry (IMS-MS) has emerged as an attractive approach to permit comprehensive sampling of first dimension chromatographic peaks and subsequent introduction to an orthogonal IMS separation prior to measurement of ions by a mass spectrometer. In the present work, utilization of classical peak capacity and ion mobility theory allows theoretical assessment of the potential of two- (LC×IMS-MS) or even three-dimensional (LC×LC×IMS-MS) experimental setups to enhance peak capacity and, therefore, the number of correctly annotated features within the framework of complex, non-targeted analysis problems frequently addressed using HPLC-MS strategies. Theoretical calculations indicate that newly-available drift tube IMS-MS instrumentation can yield peak capacities of between 10 and 40 using nitrogen drift gas for typical non-targeted metabolomic, lipidomic and proteomic applications according to the expected reduced mobilities of components in the respective samples. Theoretically, this approach can significantly improve the overall peak capacity of conventional HPLC-(MS) methodologies to in excess of 10(4) depending upon the column length and gradient time employed. A more elaborate combination of LC×LC×IMS-MS would improve the ion suppression limitation and possibly allow access to

  20. Theoretical investigation of micropolar fluid flow between two porous disks

    Institute of Scientific and Technical Information of China (English)

    P Valipour; S E Ghasemi; M Vatani

    2015-01-01

    The steady, laminar, incompressible and two dimensional micropolar flow between two porous disks was investigated using optimal homotopy asymptotic method (OHAM) and fourth order Runge–Kutta numerical method. Comparison between OHAM and numerical method shows that OHAM is an exact and high efficient method for solving these kinds of problems. The results are presented to study the velocity and rotation profiles for different physical parameters such as Reynolds number, vortex viscosity parameter, spin gradient viscosity and microinertia density parameter. As an important outcome, the magnitude of the microrotation increases with an increase in the values of injection velocity while it decreases by increasing the values of suction velocity.

  1. Theoretical Investigation on Hyperfine Structures of Perfluoropolyether Radicals

    Institute of Scientific and Technical Information of China (English)

    DONG Su-li; LIU Ya-jun

    2011-01-01

    The geometries of CF3OCF2, CF3OCFCF3 and CF3OCF2CF2 radicals were investigated by density func tional theory(DFT) method. The calculated results indicate that all the three radicals have pyramidal shapes at their centers, and the aC is one top of the pyramids. Based on the DFT optimized geometries, the hyperfine coupling con stants(hfcc's) of the 19F atoms of the three radicals were calculated by B3LYP, MP2(full) and QCISD(full) methods.The calculated values agree with the experimental values, especially for the a values of Fa, the a values are 125.6× 10-4, 104.2× 10-4, and 83.2× 10-4 T of CF3OCF2, CF3OCFCF3 and CF3OCF2CF2, respectively. These results better explain the experimental observation.

  2. Theoretical Investigations of Novel Materials for Nitrogen Fixation

    DEFF Research Database (Denmark)

    Howalt, Jakob Geelmuyden

    This thesis is dedicated to the investigation and design of new catalyst materials for electrochemical ammonia production and especially the properties of the under-coordinated reaction sites on nanoparticles has been studied in great detail. Additionally, a universal transition state relation...... temperature and pressure without direct N2 dissociation are presented. The computational hydrogen electrode was used to calculate the free energy profile for the reduction of N2 admolecules and N adatoms with an applied potential on transition metal nanoclusters in contact with an acidic electrolyte....... In a study, the extreme under-coordinated M12 nanocluster was used as a model system for very under-coordinated reaction sites. The work resulted in establishing linear scaling relations for reaction intermediates for the dissociative and the associative reaction mechanism, and for the key adsorbates...

  3. A theoretical investigation of the (0001) covellite surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Gaspari, Roberto, E-mail: roberto.gaspari@iit.it [D3-Computation, Istituto Italiano di Tecnologia, via Morego 30, Genova 16163 (Italy); Manna, Liberato [Department of Nanochemistry, Istituto Italiano di Tecnologia, via Morego 30, Genova 16163 (Italy); Cavalli, Andrea [D3-Computation, Istituto Italiano di Tecnologia, via Morego 30, Genova 16163 (Italy); Department of Pharmacy and Biotechnology, University of Bologna, via Belmeloro 6, I-40126 Bologna (Italy)

    2014-07-28

    We report on the properties of the (0001) covellites surfaces, which we investigate by periodic slab density functional theory calculations. The absolute surface energies have been computed for all bulk terminations, showing that surfaces terminated by the flat CuS layer are associated with the lowest surface energy. Cleavage is predicted to occur across the [0001] interlayer Cu–S bond. The surfaces obtained by lowest energy cleavage are analyzed in terms of the atomic vertical relaxation, workfunction, and surface band structure. Our study predicts the presence of a shallow p{sub z}-derived surface state located 0.26 eV below the Fermi level, which is set to play an important role in the surface reactivity of covellite.

  4. A theoretical investigation of the (0001) covellite surfaces

    International Nuclear Information System (INIS)

    We report on the properties of the (0001) covellites surfaces, which we investigate by periodic slab density functional theory calculations. The absolute surface energies have been computed for all bulk terminations, showing that surfaces terminated by the flat CuS layer are associated with the lowest surface energy. Cleavage is predicted to occur across the [0001] interlayer Cu–S bond. The surfaces obtained by lowest energy cleavage are analyzed in terms of the atomic vertical relaxation, workfunction, and surface band structure. Our study predicts the presence of a shallow pz-derived surface state located 0.26 eV below the Fermi level, which is set to play an important role in the surface reactivity of covellite

  5. Theoretical Investigation on Triplet Excitation Energy Transfer in Fluorene Dimer

    Institute of Scientific and Technical Information of China (English)

    Yu-bing Si; Xin-xin Zhong; Wei-wei Zhang; Yi Zhao

    2011-01-01

    Triplet-triplet energy transfer in fluorene dimer is investigated by combining rate theories with electronic structure calculations.The two key parameters for the control of energy transfer,electronic conpling and reorganization energy,are calculated based on the diabatic states constructed by the constrained density functional theory.The fluctuation of the electronic coupling is further revealed by molecular dynamics simulation.Succeedingly,the diagonal and off-diagonal fluctuations of thc Hamiltonian are mapped from the correlation functions of those parameters,and the rate is then estimated both from the perturbation theory and wavepacket diffusion method.The results manifest that both the static and dynamic fluctuations enhance the rate significantly,but the rate from the dynamic fluctuation is smaller than that from the static fluctuation.

  6. Theoretical investigation of spectroscopic properties of W25+

    International Nuclear Information System (INIS)

    Energy levels and emission spectra of W25+ ion have been studied by performing the large-scale relativistic configuration interaction calculations. Configuration interaction strength is used to determine the configurations exhibiting the largest influence on the 4f3, 4d94f4, 4f25s, 4f25p, 4f25d, 4f25f, 4f25g, and 4f26g configuration energies. It is shown that correlation effects are crucial for 4f25s→4f3 transition which in a single-configuration approach occurs due to the weak electric octupole transitions. As well, the correlation effects affect 4f25d→4f3 transitions by increasing transition probabilities by an order. The corona model has been used to estimate the contribution of various transitions to the emission in a low-density electron beam ion trap (EBIT) plasma. Modeling in 10–30 nm wavelength range produces lines which do not form emission bands and can be observed in EBIT plasma. - Highlights: • Energy levels and radiative transition probabilities are studied for the W25+ ion. • Correlation effects are investigated for main configurations of the ion. • The corona model is used to find lines in spectra

  7. Theoretical and experimental investigation of cappillary electrolysis system

    International Nuclear Information System (INIS)

    In a fusion reactor environment, it is expected that highly tritiated water will be formed when tritium is extracted from the blanket as well as during the plasma exhaust purification process. As a consequence, the recovery of elemental tritium from its oxides is an essentrial step before recycling the fuel to the reactor. Among different basic processes that can be used for this purpose, electrolysis appears to be very promising. Therefore, SCK/CEN has developed a small dedicated cell designed to decompose 100 ml/day of pure DTO or HTO. At the present project stage, a prototype cell is available and the device has been successfully tested with light water during several thousands of hours. In the orginal concept, the liquid inventory is limited to the vertical porous gas separator. Capillarity is used as a driving force to feed the cell to avoid the use of a pump. This fact turns out to have a considerable influence on the behaviour of the electrolytic system. This particular behaviour has been theorectically investigated with the aim to allow a better basic understanding of the capillary electrolysis. A deterministic model has been developed for its purpose. The mathematical equations show clearly that the electrolyte tends to accumulate at the top of the gas separator. An equilibrium state can be reached only if sufficiently large amounts of electrolyte can flow back towards the bottom of the gas separator. This counter-flow has been taken into account by introducing a single general diffusion coefficient into the model. In a second phase, systematic experimental runs have been carried out with mock-up cells. A statistical treatment based on the maximum likelihood estimation algorithm allowed to compute the best values for the diffusion coefficient and to validate the model. Finally, acceptabel ranges of the independent varialbles have been defined and all the subsequent experimental runs have been performed without stability problems. (author). 12 refs.; 5 figs

  8. Theoretical investigation of second hyperpolarizability of trans-polyacetylene: Comparison between experimental and theoretical results for small oligomers

    Science.gov (United States)

    Andrade, Ageo Meier de; Inacio, Patrícia Loren; Camilo, Alexandre

    2015-12-01

    The development of new conductive polymers nowadays is one of the most important technological areas in materials design. Computational investigation of desired properties in conductive polymers could save financial resources and time, but it is important to choose the methodology that produces good results comparing to experimental results. To verify the prediction of second hyperpolarizability (γ) in oligomers of Trans-Polyacetylene (TPA) by theoretical calculations, a series of semi-empirical, Hartree-Fock (HF), and Density Functional Theory (DFT) calculations were performed and analysed through linear fitting statistical analysis to investigate the accuracy of such theoretical predictions in comparison to the experimental ones. The results showed that HF and DFT methodologies do not describe γ with good accuracy, but the use of diffuse and polarizability functions in HF methodology provided better results than 3-21G and 6-31G functions. It was concluded that RM1 methodology better agrees with γ experimental results for TPA oligomers, and linear fitting statistical analysis is a useful tool to compare experimental and theoretical results.

  9. Theoretical model and experimental investigation of current density boundary condition for welding arc study

    OpenAIRE

    Boutaghane, A.; Bouhadef, K.; Valensi, F.; Pellerin, S.; Benkedda, Y.

    2011-01-01

    Abstract This paper presents results of theoretical and experimental investigation of the welding arc in Gas Tungsten Arc Welding (GTAW) and Gas Metal Arc Welding (GMAW) processes. A theoretical model consisting in simultaneous resolution of the set of conservation equations for mass, momentum, energy and current, Ohm's law and Maxwell equation is used to predict temperatures and current density distribution in argon welding arcs. A current density profile h...

  10. Preliminary phytochemical investigation and thin layer chromatography profiling of sequential extracts of Moringa oleifera pods

    Directory of Open Access Journals (Sweden)

    Veena Sharma

    2013-01-01

    Full Text Available Context: Moringa oleifera Lam (Moringaceae is a highly valued plant, distributed in many countries of the tropics and subtropics. It has an impressive range of medicinal uses with high nutritional value. Aim: The present study, primarily aims to carry out a preliminary phytochemical screening so as to detect the major class of compounds present in M. oleifera and to perform thin layer chromatography (TLC profiling of all sequential extracts. Materials and Methods: Phytochemical analysis was performed by various qualitative methods and TLC profiling was carried out using various solvent system of varying polarity. Results and Conclusions: Qualitative phytochemical analysis reflects the presence of phenolics, triterpenoids, cardiac glycosides, steroid, alkaloids and saponin in the plant extract. TLC profiling of the M. oleifera pods was carried out using sequential extracts of petroleum ether, benzene, petroleum ether, benzene, chloroform, ethyl acetate, ethanol and water respectively. The results obtained in the present investigation indicated M. oleifera pods as a rich source of natural antioxidants.

  11. Theoretical investigation of van der Waals forces between solid surfaces at nanoscales

    NARCIS (Netherlands)

    Kudryavtsev, Y.V.; Gelinck, E.R.M.; Fischer, H.R.

    2009-01-01

    A theoretical investigation of van der Waals forces acting between two solid silicon surfaces at separations from zero to approximately 20 nm is presented. We focused our efforts on the analysis of different factors that can cause deviations from the classical pressure-distance dependence p ∼ 1/D3.

  12. Experimental and Theoretical Investigation of Subnanosecond Pulse Propagation in Graded Index Fibers

    DEFF Research Database (Denmark)

    Nicolaisen, Ejner; Hansen, J. J. Ramskov

    1977-01-01

    The propagation in a fibre which does not exhibit any mode coupling is investigated by varying the launching conditions. It is shown that for this fibre there exists a trade-off between dispersion and power coupling efficiency. The measurements are compared to theoretical calculations taking leak...

  13. Theoretical and experimental investigation into the influence factors for range gated reconstruction

    Science.gov (United States)

    Chua, Sing Yee; Wang, Xin; Guo, Ningqun; Tan, Ching Seong

    2016-08-01

    Range gated is a laser ranging technique that has been applied in various fields due to its good application prospects. In order to improve the effectiveness of this method, influence factors contributing to the system performance should be well understood. Thus this paper performs theoretical and experimental investigation to comprehend the effects caused by multiple factors on range gated reconstruction. Our study focuses on the distance, target reflection, and acquisition time step parameter where their impacts on the quality of range reconstruction are analyzed. The presented experimental results show the expected trends of range error to support the validity of our theoretical model and discussion which can be used in future improvement works.

  14. Theoretical investigation of radical species formed from L-α-alanine under gamma-irradiation

    International Nuclear Information System (INIS)

    Gamma-irradiated L-α-alanine used in EPR-coupled dosimetry has a complex EPR spectrum at room temperature. Changing the temperature or other conditions of the irradiated samples leads to varied EPR spectrum, i.e., some components disappear and/or new ones are formed. We used both molecular mechanics (MM+) and semiempirical (AM1) methods to perform a theoretical investigation of the seven radical species that have been experimentally detected. We established their order of priority in the given simulation conditions (at 0 K, in vacuo). The formation stages advanced for these long-lived radical species were characterized by a theoretical determination of the reaction enthalpies. (author)

  15. Theoretical study of closed-loop recycling liquid-liquid chromatography and experimental verification of the theory.

    Science.gov (United States)

    Kostanyan, Artak E; Erastov, Andrey A

    2016-09-01

    The non-ideal recycling equilibrium-cell model including the effects of extra-column dispersion is used to simulate and analyze closed-loop recycling counter-current chromatography (CLR CCC). Previously, the operating scheme with the detector located before the column was considered. In this study, analysis of the process is carried out for a more realistic and practical scheme with the detector located immediately after the column. Peak equation for individual cycles and equations describing the transport of single peaks and complex chromatograms inside the recycling closed-loop, as well as equations for the resolution between single solute peaks of the neighboring cycles, for the resolution of peaks in the recycling chromatogram and for the resolution between the chromatograms of the neighboring cycles are presented. It is shown that, unlike conventional chromatography, increasing of the extra-column volume (the recycling line length) may allow a better separation of the components in CLR chromatography. For the experimental verification of the theory, aspirin, caffeine, coumarin and the solvent system hexane/ethyl acetate/ethanol/water (1:1:1:1) were used. Comparison of experimental and simulated processes of recycling and distribution of the solutes in the closed-loop demonstrated a good agreement between theory and experiment.

  16. Theoretical study of closed-loop recycling liquid-liquid chromatography and experimental verification of the theory.

    Science.gov (United States)

    Kostanyan, Artak E; Erastov, Andrey A

    2016-09-01

    The non-ideal recycling equilibrium-cell model including the effects of extra-column dispersion is used to simulate and analyze closed-loop recycling counter-current chromatography (CLR CCC). Previously, the operating scheme with the detector located before the column was considered. In this study, analysis of the process is carried out for a more realistic and practical scheme with the detector located immediately after the column. Peak equation for individual cycles and equations describing the transport of single peaks and complex chromatograms inside the recycling closed-loop, as well as equations for the resolution between single solute peaks of the neighboring cycles, for the resolution of peaks in the recycling chromatogram and for the resolution between the chromatograms of the neighboring cycles are presented. It is shown that, unlike conventional chromatography, increasing of the extra-column volume (the recycling line length) may allow a better separation of the components in CLR chromatography. For the experimental verification of the theory, aspirin, caffeine, coumarin and the solvent system hexane/ethyl acetate/ethanol/water (1:1:1:1) were used. Comparison of experimental and simulated processes of recycling and distribution of the solutes in the closed-loop demonstrated a good agreement between theory and experiment. PMID:27492599

  17. Theoretical investigations of electron conditions and elementary processes in heavy ions

    International Nuclear Information System (INIS)

    This is a progress report of the investigations by the atom and molecule theoretical study group with the grant-in-aid for the special project research ''Heavy ion science''. Heavy ion beams are now handled for researches in many laboratories in the world, and it is becoming possible to confirm the theoretical calculations because of the availability of experiments for heavy atoms. The feature of this theoretical study group is to develop the study of atomic and molecular structures and elementary processes on the basis of the exact calculations performed in many years so far. It can be said that the results of the studies made by the group have obtained credit with investigators in the world. The contents of the studies performed by the group members are introduced simply. Then the results of the group meetings are reported, and finally, the list of papers and their authors is recorded. Heavy ion science, when it is viewed from the standpoint of atomic physics, has its most significance in controlling the velocity of specific ions, causing the special reaction and observing it in detail. The amount of data is recently very enormous and diverse owing to the measurements of cross sections in various elementary processes together with the findings on the exciting state of atoms, and the possibilities as a field of theoretical activities are almost unlimited. (Wakatsuki, Y.)

  18. Investigating the Retention Mechanisms of Liquid Chromatography Using Solid-Phase Extraction Cartridges

    Science.gov (United States)

    O'Donnell, Mary E.; Musial, Beata A.; Bretz, Stacey Lowery; Danielson, Neil D.; Ca, Diep

    2009-01-01

    Liquid chromatography (LC) experiments for the undergraduate analytical laboratory course often illustrate the application of reversed-phase LC to solve a separation problem, but rarely compare LC retention mechanisms. In addition, a high-performance liquid chromatography instrument may be beyond what some small colleges can purchase. Solid-phase…

  19. Cromatografia unificada Unified chromatography

    Directory of Open Access Journals (Sweden)

    Carin von Mühlen

    2004-10-01

    Full Text Available The scope of this study encompasses an overview of the principles of unified chromatography as well as the principles of chromatographic techniques as applied to unified systems, which include gas chromatography, liquid chromatography, supercritical fluid chromatography, high temperature and high pressure liquid chromatography, micro-liquid chromatography, enhanced fluidity chromatography, and solvating gas chromatography. Theoretical considerations and individual instrumental parameters such as mobile phase, sample introduction system, columns, and detection system are also discussed. Future applications of this separation approach are discussed.

  20. Experimental and theoretical investigation of high gradient acceleration. Progress report, February 1, 1992--January 31, 1993

    Energy Technology Data Exchange (ETDEWEB)

    Wurtele, J.S.; Bekefi, G.; Chen, C.; Chen, S.C.; Temkin, R.J.

    1993-01-01

    This report contains a technical progress summary of the research conducted under the auspices of DOE Grant No. DE-AC02-91-ER40648, ``Experimental and Theoretical Investigations of High Gradient Acceleration``. This grant supports three research tasks: Task A consists of the design, fabrication and testing of a 17GHz RF photocathode gun, which can produce 2ps electron pulses with up to 1nC of charge at 2MeV energy and at a 1OHz repetition rate. Task B supports the testing of high gradient acceleration at 33GHz structure, and Task C comprises theoretical investigations, both in support of the experimental tasks and on critical physics issues for the development of high energy linear colliders.

  1. Mass and position determination in MEMS mass sensors: a theoretical and an experimental investigation

    Science.gov (United States)

    Bouchaala, Adam; Nayfeh, Ali H.; Jaber, Nizar; Younis, Mohammad I.

    2016-10-01

    We present a method to determine accurately the position and mass of an entity attached to the surface of an electrostatically actuated clamped-clamped microbeam implemented as a mass sensor. In the theoretical investigation, the microbeam is modeled as a nonlinear Euler-Bernoulli beam and a perturbation technique is used to develop a closed-form expression for the frequency shift due to an added mass at a specific location on the microbeam surface. The experimental investigation was conducted on a microbeam made of Polyimide with a special lower electrode to excite both of the first and second modes of vibration. Using an ink-jet printer, we deposited droplets of polymers with a defined mass and position on the surface of the microbeam and we measured the shifts in its resonance frequencies. The theoretical predictions of the mass and position of the deposited droplets match well with the experimental measurements.

  2. Theoretical investigations of isoscalar, isovector and mixed symmetry states in skin nuclei

    CERN Document Server

    Tsoneva, N

    2009-01-01

    We present recent investigations on dipole and quadrupole excitations in spherical skin nuclei, particular exploring their connection to the thickness of the neutron skin. Our theoretical method relies on density functional theory, which provides us with a proper link between nuclear many-body theory of the nuclear ground state and its phenomenological description. For the calculation of the nuclear excited states we apply QPM theory. A new quadrupole mode related to pygmy quadrupole resonance (PQR) in tin isotopes is suggested.

  3. The physics and chemistry of dusty plasmas: A laboratory and theoretical investigation

    Science.gov (United States)

    Whipple, E. C.

    1986-01-01

    Theoretical work on dusty plasmas was conducted in three areas: collective effects in a dusty plasma, the role of dusty plasmas in cometary atmospheres, and the role of dusty plasmas in planetary atmospheres (particularly in the ring systems of the giant planets). Laboratory investigations consisted of studies of dust/plasma interactions and stimulated molecular excitation and infrared emission by charged dust grains. Also included is a list of current publications.

  4. Theoretical investigation of the electronic structure of a substituted nickel phthalocyanine

    Science.gov (United States)

    Kaur, Prabhjot; Sachdeva, Ritika; Singh, Sukhwinder

    2016-05-01

    The optimized geometry and electronic structure of an organic compound nickel phthalocyanine tetrasulfonic acid tetra sodium salt have been investigated using density functional theory. We have also optimized the structure of nickel phthalocyanine tetrasulfonic acid tetra sodium salt in dimethyl sulfoxide to study effects of solvent on the electronic structure and transitions. Experimentally, the electronic transitions have been studied using UV-VIS spectroscopic technique. It is observed that the electronic transitions obtained from the theoretical studies generally agree with the experiment.

  5. Structural investigations of neuromelanin by pyrolysis-gas chromatography/mass spectrometry

    International Nuclear Information System (INIS)

    Pyrolysis combined with gas chromatography and mass spectrometry (Py-GC/MS) was applied for structural investigations of the human substantia nigra neuromelanin. Using synthetic neuromelanins, we have demonstrated that Py-GC/MS is suitable for identification and differentiation of both eumelanin (dopamine-derived) and pheomelanin (cysteinyldopamine-derived) component of the pigment. Structural information on melanin monomers was inferred from their pyrolytic markers. When the human neuromelanin was subjected to pyrolysis, none of the heterocyclic, sulfur-containing markers of pheomelanin component was detected among the thermal degradation products. We have concluded that nigral pigment isolated from normal brain tissue does not contain benzothiazine-type monomers, and that cysteinyldopamine-originated units may be incorporated into the polymer in uncyclized form. The most abundant pyrolysis product was identified as limonene, which indicates that nigral pigment is tightly associated with an isoprenoid-type compound. Pyrolysis in the presence of the methylating reagent allowed identification of high levels of saturated and monounsaturated straight-chain C14-C18 fatty acid species chemically bound to the pigment macromolecule. (author)

  6. Determination of steroids in human plasma using temperature-dependent inclusion chromatography for metabolomic investigations.

    Science.gov (United States)

    Zarzycki, Paweł K; Kulhanek, Kathrin M; Smith, Roger; Clifton, Vicki L

    2006-02-01

    Clinical and metabolomic investigations of complex human fluids require cost-effective methodologies that can rapidly assess the steroid hormone milieu of individual samples. The efficiency of quantification of many steroids is limited using immunoassays as these methods can only measure a single component of biological samples and are dependent upon the specificity of the antiserum used in the protocol. In this study, we optimised the solid-phase extraction protocol for the extraction of a range of steroids of varied polarity from estetrol to progesterone from human plasma. The final SPE procedure for efficient extraction of steroids was a washing mixture of 5 ml of 30% methanol and an elution solvent of 2 ml of 100% methanol using 0.5 g C-18 cartridges. This protocol resulted in a high recovery rate, ranging from 85.2 to 99.9% for both the internal standard (7,8-dimethoxyflavone) and steroids of interest. We also improved the separation methodology of our previous work using temperature dependent inclusion chromatography with a mobile phase composition of 35% acetonitrile and 12 mM of beta-cyclodextrin at 29 degrees C. Under these conditions most of the fluid components including estetrol were detected in the first 10 min with progesterone appearing at 43 min. This method is simplistic, inexpensive and reproducible with the capabilities of accurate quantification of steroids. Therefore it could have numerous clinical and metabolomic applications. PMID:16364333

  7. A domain-theoretic investigation of posets of sub-sigma-algebras (extended abstract

    Directory of Open Access Journals (Sweden)

    Ingo Battenfeld

    2010-06-01

    Full Text Available Given a measurable space (X, M there is a (Galois connection between sub-sigma-algebras of M and equivalence relations on X. On the other hand equivalence relations on X are closely related to congruences on stochastic relations. In recent work, Doberkat has examined lattice properties of posets of congruences on a stochastic relation and motivated a domain-theoretic investigation of these ordered sets. Here we show that the posets of sub-sigma-algebras of a measurable space do not enjoy desired domain-theoretic properties and that our counterexamples can be applied to the set of smooth equivalence relations on an analytic space, thus giving a rather unsatisfactory answer to Doberkat's question.

  8. A domain-theoretic investigation of posets of sub-sigma-algebras (extended abstract)

    CERN Document Server

    Battenfeld, Ingo

    2010-01-01

    Given a measurable space (X, M) there is a (Galois) connection between sub-sigma-algebras of M and equivalence relations on X. On the other hand equivalence relations on X are closely related to congruences on stochastic relations. In recent work, Doberkat has examined lattice properties of posets of congruences on a stochastic relation and motivated a domain-theoretic investigation of these ordered sets. Here we show that the posets of sub-sigma-algebras of a measurable space do not enjoy desired domain-theoretic properties and that our counterexamples can be applied to the set of smooth equivalence relations on an analytic space, thus giving a rather unsatisfactory answer to Doberkat's question.

  9. Theoretical investigation on peripheral ligands of oxygen-evolving center in photosystem II

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The interaction between the Mn-cluster and its peripheral ligands in oxygen-evolving center is still unclear. Theoretical investigation on the coordination of histidine, H2O, and Cl to Mn2O2 units in OEC is conducted. The following conclusions are obtained: (i) both histidine and H2O molecule, bound to the two Mn ions, respectively, are vertical to the Mn2O2 plane, and maintain a large distance; (ii) the two H2O molecules cannot bind to the same Mn2O2 unit. Based on Mn-cluster structure in OEC, we theoretically predict that two H2O molecules bind to the two Mn ions at the "C"-shaped open end in S0 state, while two His residues at the closed end. Cl ion can only terminally ligate at the open end. Individual valence for the four Mn ions in S0 state is assigned.

  10. Thin-Layer Chromatography/Desorption Electrospray Ionization Mass Spectrometry: Investigation of Goldenseal Alkaloids

    Energy Technology Data Exchange (ETDEWEB)

    Van Berkel, Gary J [ORNL; Tomkins, Bruce A [ORNL; Kertesz, Vilmos [ORNL

    2007-01-01

    Desorption electrospray ionization mass spectrometry was investigated as a means to qualitatively identify and to quantify analytes directly from developed normal-phase thin layer chromatography plates. The atmospheric sampling capillary of a commercial ion trap mass spectrometer was extended to permit sampling and ionization of analytes in bands separated on intact TLC plates (up to 10 cm x 10 cm). A surface positioning software package and the appropriate hardware enabled computer-controlled surface scanning along the length of development lanes or at fixed RF value across the plates versus the stationary desorption electrospray emitter. Goldenseal (Hydrastis canadensis) and related alkaloids and commercial dietary supplements were used as standards and samples. Alkaloid standards and samples were spotted and separated on aluminum- or glass-backed plates using established literature methods. The mass spectral signal levels as a function of desorption spray solvent were investigated with acetonitrile proving superior to methanol. The detection levels (ca. 5 ng each or 14 -28 pmol) in mass spectral full scan mode were determined statistically from the calibration curves (2.5 - 100 pmol) for the standards berberine, palmatine and hydrastinine spotted as a mixture and separated on the plates. Qualitative screening of the major alkaloids present in six different over-the-counter "goldenseal" dietary supplements was accomplished by obtaining full scan mass spectra during surface scans along the development lane in the direction of increasing RF value. In one sample, alkaloids were detected that strongly suggested the presence of at least one additional herb undeclared on the product label. These same data indicated the misidentification of one of the alkaloids in the TLC literature. Quantities of the alkaloids present in two of the samples determined using the mass spectral data were in reasonable agreement with the label values indicating the quantitative ability of

  11. An Experimental and Theoretical Investigation of Micropiiting in Wind Turbine Gears and Bearings

    Energy Technology Data Exchange (ETDEWEB)

    Kahraman, Ahmet

    2012-03-28

    In this research study, the micro-pitting related contact failures of wind turbine gearbox components were investigated both experimentally and theoretically. On the experimental side, a twin-disk type test machine was used to simulate wind turbine transmission contacts in terms of their kinematic (rolling and sliding speeds), surface roughnesses, material parameters and lubricant conditions. A test matrix that represents the ranges of contact conditions of the wind turbine gear boxes was defined and executed to bring an empirical understanding to the micro-pitting problem in terms of key contact parameters and operating conditions. On the theoretical side, the first deterministic micro-pitting model based on a mixed elastohydrodynamic lubrication formulations and multi-axial near-surface crack initiation model was developed. This physics-based model includes actual instantaneous asperity contacts associated with real surface roughness profiles for predicting the onset of the micro-pit formation. The predictions from the theoretical model were compared to the experimental data for validation of the models. The close agreement between the model and measurements was demonstrated. With this, the proposed model can be deemed suitable for identifying the mechanisms leading to micro-pitting of gear and bearing surfaces of wind turbine gear boxes, including all key material, lubricant and surface engineering aspects of the problem, and providing solutions to these micro-pitting problems.

  12. Theoretical model and experimental investigation of current density boundary condition for welding arc study

    Science.gov (United States)

    Boutaghane, A.; Bouhadef, K.; Valensi, F.; Pellerin, S.; Benkedda, Y.

    2011-04-01

    This paper presents results of theoretical and experimental investigation of the welding arc in Gas Tungsten Arc Welding (GTAW) and Gas Metal Arc Welding (GMAW) processes. A theoretical model consisting in simultaneous resolution of the set of conservation equations for mass, momentum, energy and current, Ohm's law and Maxwell equation is used to predict temperatures and current density distribution in argon welding arcs. A current density profile had to be assumed over the surface of the cathode as a boundary condition in order to make the theoretical calculations possible. In stationary GTAW process, this assumption leads to fair agreement with experimental results reported in literature with maximum arc temperatures of ~21 000 K. In contrast to the GTAW process, in GMAW process, the electrode is consumable and non-thermionic, and a realistic boundary condition of the current density is lacking. For establishing this crucial boundary condition which is the current density in the anode melting electrode, an original method is setup to enable the current density to be determined experimentally. High-speed camera (3000 images/s) is used to get geometrical dimensions of the welding wire used as anode. The total area of the melting anode covered by the arc plasma being determined, the current density at the anode surface can be calculated. For a 330 A arc, the current density at the melting anode surface is found to be of 5 × 107 A m-2 for a 1.2 mm diameter welding electrode.

  13. Theoretical investigation on a general class of 2D quasicrystals with the rectangular projection method

    Science.gov (United States)

    Yue, Yang-Yang; Lu, Rong-er; Yang, Bo; Huang, Huang; Hong, Xu-Hao; Zhang, Chao; Qin, Yi-Qiang; Zhu, Yong-Yuan

    2016-10-01

    We take a theoretical investigation on the reciprocal property of a class of 2D nonlinear photonic quasicrystal proposed by Lifshitz et al. in PRL 95, 133901 (2005). Using the rectangular projection method, the analytical expression for the Fourier spectrum of the quasicrystal structure is obtained explicitly. It is interesting to find that the result has a similar form to the corresponding expression of the well-known 1D Fibonacci lattice. In addition, we predict a further extension of the result to higher dimensions. This work is of practical importance for the photonic device design in nonlinear optical conversion progresses.

  14. A domain-theoretic investigation of posets of sub-sigma-algebras (extended abstract)

    OpenAIRE

    Ingo Battenfeld

    2010-01-01

    Given a measurable space (X, M) there is a (Galois) connection between sub-sigma-algebras of M and equivalence relations on X. On the other hand equivalence relations on X are closely related to congruences on stochastic relations. In recent work, Doberkat has examined lattice properties of posets of congruences on a stochastic relation and motivated a domain-theoretic investigation of these ordered sets. Here we show that the posets of sub-sigma-algebras of a measurable space do not enjoy de...

  15. Theoretical investigation of TbNi_{5-x}Cu_x optical properties

    OpenAIRE

    Nekrasov, I. A.; Kokorina, E.E.; ~Galkin, V. A.; Kuz'min, Y. I.; ~Knyazev, Y. V.; Kuchin, A. G.

    2010-01-01

    In this paper we present theoretical investigation of optical conductivity for intermetallic TbNi_{5-x}Cu_x series. In the frame of LSDA+U calculations electronic structure for x=0,1,2 and on top of that optical conductivities were calculated. Disorder effects of Ni for Cu substitution on a level of LSDA+U densities of states (DOS) were taken into account via averaging over all possible Cu ion positions for given doping level x. Gradual suppression and loosing of structure of optical conducti...

  16. Experimental and Theoretical Investigation of Valence Orbitals in 1,4-Dioxane by Electron momentum Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    YANG Tie-Cheng; NING Chuan-Gang; SU Guo-Lin; DENG Jing-Kang; ZHANG Shu-Feng; REN Xue-Guang; HUANG Yan-Ru

    2006-01-01

    @@ The binding energy spectrum of all valence orbitals and the momentum distributions of highest occupied molecular orbital (HOMO: 8ag), 7bu + 7ag, 4bu, 2bg + 4ag and 2au in 1, 4-dioxane are investigated by electron momentum spectroscopy (EMS) with 600 e V impact energy. The experimental results are consistent with theoretical calculations of C2h chair conformation using the Hartree-Fock method and density functional theory with 6-311++G**and A UG-CC-PVTZ basis sets.

  17. Experimental and theoretical investigations on the antioxidant activity of isoorientin from Crotalaria globosa

    Science.gov (United States)

    Deepha, V.; Praveena, R.; Sivakumar, Raman; Sadasivam, K.

    2014-03-01

    The increasing interests in naturally occurring flavonoids are well known for their bioactivity as antioxidants. The present investigations with combined experimental and theoretical methods are employed to determine the radical scavenging activity and phytochemicals present in Crotalaria globosa, a novel plant source. Preliminary quantification of ethanolic extract of leaves shows high phenolic and flavonoid content than root extract; also it is validated through DPPHrad assay. Further analysis is carried out with successive extracts of leaves of varying polarity of solvents. In DPPHrad and FRAP assays, ethyl acetate fraction (EtOAc) exhibit higher scavenging activity followed by ethanol fraction (EtOH) whereas in NOS assay ethanol fraction is slightly predominant over the EtOAc fraction. The LC-MS analysis provides tentative information about the presence of flavonoid C-glycoside in EtOAc fraction (yellow solid). Presence of flavonoid isorientin has been confirmed through isolation (PTLC) and detected by spectroscopy methods (UV-visible and 1H NMR). Utilizing B3LYP/6-311G (d,p) level of theory the structure and reactivity of flavonoid isoorientin theoretically have been explored. The analysis of the theoretical Bond dissociation energy values, for all Osbnd H sites of isoorientin reveals that minimum energy is required to dissociate H-atom from B-ring than A and C-rings. In order to validate the antioxidant characteristics of isoorientin the relevant molecular descriptors IP, HOMO-LUMO, Mulliken spin density analysis and molecular electrostatic potential surfaces have been computed and interpreted. From experimental and theoretical results, it is proved that isoorientin can act as potent antiradical scavenger in oxidative system.

  18. Investigating interactions between phospholipase B-Like 2 and antibodies during Protein A chromatography.

    Science.gov (United States)

    Tran, Benjamin; Grosskopf, Vanessa; Wang, Xiangdan; Yang, Jihong; Walker, Don; Yu, Christopher; McDonald, Paul

    2016-03-18

    Purification processes for therapeutic antibodies typically exploit multiple and orthogonal chromatography steps in order to remove impurities, such as host-cell proteins. While the majority of host-cell proteins are cleared through purification processes, individual host-cell proteins such as Phospholipase B-like 2 (PLBL2) are more challenging to remove and can persist into the final purification pool even after multiple chromatography steps. With packed-bed chromatography runs using host-cell protein ELISAs and mass spectrometry analysis, we demonstrated that different therapeutic antibodies interact to varying degrees with host-cell proteins in general, and PLBL2 specifically. We then used a high-throughput Protein A chromatography method to further examine the interaction between our antibodies and PLBL2. Our results showed that the co-elution of PLBL2 during Protein A chromatography is highly dependent on the individual antibody and PLBL2 concentration in the chromatographic load. Process parameters such as antibody resin load density and pre-elution wash conditions also influence the levels of PLBL2 in the Protein A eluate. Furthermore, using surface plasmon resonance, we demonstrated that there is a preference for PLBL2 to interact with IgG4 subclass antibodies compared to IgG1 antibodies. PMID:26896920

  19. Experimental and theoretical investigation on high-Tc superconducting intrinsic Josephson junctions

    Science.gov (United States)

    Grib, Alexander; Shukrinov, Yury; Schmidl, Frank; Seidel, Paul

    2010-11-01

    Within the last years many groups have realized and investigated different types of intrinsic Josephson junction (IJJ) arrays out of high-temperature superconducting single crystals or thin films. We tried to improve the synchronization between the junctions by external shunts. Mesa structures as well as microbridges on vicinal cut substrates showed multi-branch behaviour in their IV characteristics and random switching between branches. Theoretical modelling was done investigating phase dynamics and stability numerically as well as analytically. Branch structure in current voltage characteristics of IJJ is studied in the framework of different models, particularly, in capacitevely coupled Josephson junctions (CCJJ) model and CCJJ model with diffusion current. Results of modelling of return current in IV characteristics for stacks with different number of IJJ are presented. We discussed the possible mechanisms of synchronization and the ranges of stability. Conclusions with respect to application of such arrays such as radiation sources were given.

  20. Experimental and theoretical investigation of the magnetization dynamics of an artificial square spin ice cluster

    Science.gov (United States)

    Pohlit, Merlin; Stockem, Irina; Porrati, Fabrizio; Huth, Michael; Schröder, Christian; Müller, Jens

    2016-10-01

    We study the magnetization dynamics of a spin ice cluster which is a building block of an artificial square spin ice fabricated by focused electron-beam-induced deposition both experimentally and theoretically. The spin ice cluster is composed of twelve interacting Co nanoislands grown directly on top of a high-resolution micro-Hall sensor. By employing micromagnetic simulations and a macrospin model, we calculate the magnetization and the experimentally investigated stray field emanating from a single nanoisland. The parameters determined from a comparison with the experimental hysteresis loop are used to derive an effective single-dipole macrospin model that allows us to investigate the dynamics of the spin ice cluster. Our model reproduces the experimentally observed non-deterministic sequences in the magnetization curves as well as the distinct temperature dependence of the hysteresis loop.

  1. Theoretical and Experimental Investigation of Force Estimation Errors Using Active Magnetic Bearings with Embedded Hall Sensors

    DEFF Research Database (Denmark)

    Voigt, Andreas Jauernik; Santos, Ilmar

    2012-01-01

    This paper gives an original theoretical and experimental contribution to the issue of reducing force estimation errors, which arise when applying Active Magnetic Bearings (AMBs) with pole embedded Hall sensors for force quantification purposes. Motivated by the prospect of increasing the usability...... of AMBs by embedding Hall sensors instead of mounting these directly on the pole surfaces, force estimation errors are investigated both numerically and experimentally. A linearized version of the conventionally applied quadratic correspondence between measured Hall voltage and applied AMB force...... for pole embedded and pole surface mounted Hall sensors. It is shown that in a given range of bias currents and rotor offsets, pole embedded and surface mounted Hall sensors perform equally well for the four pole heteropolar flux-split radial AMB under investigation. Furthermore, frequency dependence...

  2. Investigation of isomeric flavanol structures in black tea thearubigins using ultraperformance liquid chromatography coupled to hybrid quadrupole/ion mobility/time of flight mass spectrometry.

    Science.gov (United States)

    Yassin, Ghada H; Grun, Christian; Koek, Jean H; Assaf, Khaleel I; Kuhnert, Nikolai

    2014-11-01

    Ultra performance liquid chromatography (UPLC) when coupled to ion mobility (IMS)/orthogonal acceleration time of flight mass spectrometry is a suitable technique for analyzing complex mixtures such as the black tea thearubigins. With the aid of this advanced instrumental analysis, we were able to separate and identify different isomeric components in the complex mixture which could previously not be differentiated by a conventional high performance liquid chromatography/tandem mass spectrometry. In this study, the difference between isomeric structures theasinensins, proanthocyanidins B-type and rutin (quercetin-3O-rutinoside) were studied, and these are present abundantly in many botanical sources. The differentiation between these structures was accomplished according to their acquired mobility drift times differing from the traditional investigations in mass spectrometry, where calculation of theoretical collisional cross sections allowed assignment of the individual isomeric structures. The present work demonstrates UPLC-IMS-MS as an efficient technology for isolating and separating isobaric and isomeric structures existing in complex mixtures discriminating between them according to their characteristic fragment ions and mobility drift times. Therefore, a rational assignment of isomeric structures in many phenolic secondary metabolites based on the ion mobility data might be useful in mass spectrometry-based structure analysis in the future.

  3. Theoretical investigations on model ternary polypeptides using genetic algorithm-Some new results

    International Nuclear Information System (INIS)

    Graphical abstract: Model ternary polypeptide chains consisting of glycine, alanine and serine amino acids as repeat units in anti-parallel β-pleated sheet conformation have been theoretically investigated and designed using the genetic algorithm. The optimum solution or the polypeptide chain being searched for using the algorithm is the one having minimum band gap and maximum electronic delocalization in the polypeptide chain. The effects of (i) change of basis set from minimal to double zeta, (ii) change in secondary structure from β-pleated to α-helical, (iii) presence of solvation shell, and (iv) binding of ions such as H+ and Li+ to the peptide group on the resulting optimum solution as well as on electronic structure and conduction properties of polypeptides have been investigated taking the ab initio Hartree-Fock crystal orbital results as input. The band gap value was also found to decrease in presence of a solvation shell, in presence of cations in the vicinity of the polypeptide chain as well as with the use of an improved basis set. Highlights: → GA has been used for theoretical tailoring of aperiodic ternary polypeptides. → Band gap of polypeptide chain decreases in presence of solvation shell. → Band gap decreases in presence of cations in the vicinity of the chain. → H+ ion acts as a strong electron acceptor than Li+ ion due to smaller size. - Abstract: Using genetic algorithm (GA) model ternary polypeptides containing glycine, alanine and serine in β-pleated conformation have been theoretically investigated. In designing, the criterion to attain the optimum solution at the end of GA run is minimum band gap and maximum delocalization in the polypeptide chain. Ab initio results obtained using Clementi's minimal basis set are used as input. Effects of (i) change of basis set from minimal to double zeta, (ii) change in secondary structure from β-pleated to α-helical, (iii) presence of solvation shell and (iv) binding of H+ and Li+ ions to

  4. Experimental and theoretical investigation of the first-order hyperpolarizability of a class of triarylamine derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Daniel L., E-mail: dlsilva.physics@gmail.com, E-mail: deboni@ifsc.usp.br [Departamento de Ciências da Natureza, Matemática e Educação, Universidade Federal de São Carlos, Rod. Anhanguera–Km 174, 13600-970 Araras, SP (Brazil); Instituto de Física, Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP (Brazil); Fonseca, Ruben D.; Mendonca, Cleber R.; De Boni, Leonardo, E-mail: dlsilva.physics@gmail.com, E-mail: deboni@ifsc.usp.br [Instituto de Física de São Carlos, Universidade de São Paulo, Caixa Postal 369, 13560-970 São Carlos, SP (Brazil); Vivas, Marcelo G. [Instituto de Ciência de Tecnologia, Universidade Federal de Alfenas, Cidade Universitária - BR 267 Km 533, 37715-400 Poços de Caldas, MG (Brazil); Ishow, E. [CEISAM–UMR CNRS 6230, Université de Nantes, 2 rue de la Houssinière, 44322 Nantes (France); Canuto, Sylvio [Instituto de Física, Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP (Brazil)

    2015-02-14

    This paper reports on the static and dynamic first-order hyperpolarizabilities of a class of push-pull octupolar triarylamine derivatives dissolved in toluene. We have combined hyper-Rayleigh scattering experiment and the coupled perturbed Hartree-Fock method implemented at the Density Functional Theory (DFT) level of theory to determine the static and dynamic (at 1064 nm) first-order hyperpolarizability (β{sub HRS}) of nine triarylamine derivatives with distinct electron-withdrawing groups. In four of these derivatives, an azoaromatic unit is inserted and a pronounceable increase of the first-order hyperpolarizability is reported. Based on the theoretical results, the dipolar/octupolar character of the derivatives is determined. By using a polarizable continuum model in combination with the DFT calculations, it was found that although solvated in an aprotic and low dielectric constant solvent, due to solvent-induced polarization and the frequency dispersion effect, the environment substantially affects the first-order hyperpolarizability of all derivatives investigated. This statement is supported due to the solvent effects to be essential for the better agreement between theoretical results and experimental data concerning the dynamic first-order hyperpolarizability of the derivatives. The first-order hyperpolarizability of the derivatives was also modeled using the two- and three-level models, where the relationship between static and dynamic first hyperpolarizabilities is given by a frequency dispersion model. Using this approach, it was verified that the dynamic first hyperpolarizability of the derivatives is satisfactorily reproduced by the two-level model and that, in the case of the derivatives with an azoaromatic unit, the use of a damped few-level model is essential for, considering also the molecular size of such derivatives, a good quantitative agreement between theoretical results and experimental data to be observed.

  5. Nonlinear dynamics of an electrically actuated mems device: Experimental and theoretical investigation

    KAUST Repository

    Ruzziconi, Laura

    2013-11-15

    This study deals with an experimental and theoretical investigation of an electrically actuated micro-electromechanical system (MEMS). The experimental nonlinear dynamics are explored via frequency sweeps in a neighborhood of the first symmetric natural frequency, at increasing values of electrodynamic excitation. Both the non-resonant branch, the resonant one, the jump between them, and the presence of a range of inevitable escape (dynamic pull-in) are observed. To simulate the experimental behavior, a single degree-offreedom spring mass model is derived, which is based on the information coming from the experimentation. Despite the apparent simplicity, the model is able to catch all the most relevant aspects of the device response. This occurs not only at low values of electrodynamic excitation, but also at higher ones. Nevertheless, the theoretical predictions are not completely fulfilled in some aspects. In particular, the range of existence of each attractor is smaller in practice than in the simulations. This is because, under realistic conditions, disturbances are inevitably encountered (e.g. discontinuous steps when performing the sweeping, approximations in the modeling, etc.) and give uncertainties to the operating initial conditions. A reliable prediction of the actual (and not only theoretical) response is essential in applications. To take disturbances into account, we develop a dynamical integrity analysis. Integrity profiles and integrity charts are performed. They are able to detect the parameter range where each branch can be reliably observed in practice and where, instead, becomes vulnerable. Moreover, depending on the magnitude of the expected disturbances, the integrity charts can serve as a design guideline, in order to effectively operate the device in safe condition, according to the desired outcome. Copyright © 2013 by ASME.

  6. Experimental and theoretical investigations of the self-association of oxaliplatin.

    Science.gov (United States)

    Petrović, Predrag V; Grimme, Stefan; Zarić, Snežana D; Pfeffer, Michel; Djukic, Jean-Pierre

    2014-07-28

    Self-aggregation in water of anti-cancer agents such as oxaliplatin (1) or its palladium-containing parent (2) is suspected to be the main reason for the exceptional resistance of concentrated infusions of these complexes to hydrolysis; this hypothesis, i.e. the self-association of metal chelates, was investigated in a systematic manner by experimental and theoretical means. (1)H diffusion-ordered NMR spectroscopy (DOSY NMR) and UV-visible absorption titration were inconclusive as to the formation of a dimer of 1 in water or DMSO. Further isothermal titration calorimetry (ITC) methods allowed the accurate determination of the enthalpy of formation of only the homodimer [2]2 and putative heterodimer [1·2] together with an estimation of the formation constants, which indicate that dimer formation is not a spontaneous process in solution, whereas electrospray ESI mass spectroscopy tends to suggest the contrary in the gas phase. A dispersion-corrected DFT method, i.e. DFT-D (BLYP-D3), was used to model the aggregation in solution (COSMO) and to investigate the assisting role of London force in the cohesion of bimolecular aggregates. The concordance of experimental and theoretical thermodynamic parameters was judged reasonably even though the treatment of solvation by conventional continuum models does not account for specific interactions of the solute with molecules of solvent; nonetheless these results outline the importance of dispersion, a.k.a. London force. The role of the latter was further stressed by computing the affinities of 1 and 2 for the lipophilic cavity of cucurbit[7]uril in modeled water (COSMO-RS), which were preliminarily determined experimentally by ITC methods using pure water as solvent. From our investigations carried out in pure water the connection between the notorious chemical stability of “concentrated” infusions of 1 in aqueous media and the formation of oligomers remains unsettled.

  7. Theoretical and laboratory investigations of flow through fractures in crystalline rock

    International Nuclear Information System (INIS)

    A theoretical model developed for flow through a deformable fracture subject to stresses was successfully tested against laboratory experiments. The model contains no arbitrary parameters and can be used to predict flow rates through a single fracture if the fractional fracture contact area can be estimated and if stress-deformation data are available. These data can be obtained from laboratory or in situ tests. The model has considerable potential for practical application. The permeability of ultralarge samples of fractured crystalline rock as a function of stresses was measured. Results from tests on a pervasively fractured 1-m-diameter specimen of granitic rock showed that drastically simplifying assumptions must be used to apply theoretical models to this type of rock mass. Simple models successfully reproduce the trend of reduced permeability as stress is applied in a direction normal to the fracture plane. The tests also demonstrated how fracture conductivity increases as a result of dilatancy associated with shear displacements. The effect of specimen size on the hydraulic properties of fractured rock was also investigated. Permeability tests were performed on specimens of charcoal black granite containing a single fracture subjected to normal stress. Results are presented for tests performed on a 0.914-m-diameter specimen and on the same specimen after it had been reduced to 0.764 m in diameter. The data show that fracture conductivity is sensitive to stress history and sample disturbance

  8. Experimental and theoretical investigation of para-aminophenol ionization in corona discharge

    Science.gov (United States)

    Bahrami, H.; Salehabadi, H.

    2015-03-01

    Ionization of para-aminophenol was investigated using an ion mobility spectrometer equipped with a corona discharge as ionization source. The experimental results were confirmed with the use of theoretical method, based on density functional theory. Two peaks were observed in the ion mobility spectrum in the positive ion mode which was corresponded to the protonated isomers of para-aminophenol. It was observed that the relative intensities of the peaks depend on the sample concentration and the nature of the reactant ions. The relative energies of ions derived from protonation of para-aminophenol and its topical proton affinities were determined for different sites in the gas phase. The peak with the lower drift time was assigned to the oxygen protonated isomer and the other peak was ascribed to the nitrogen protonated isomer of para-aminophenol. The calculated dipole moment and localized charge of each isomer were used to verify the ion mobility peak separation. It was shown that combination of theoretical and experimental tools leads to reliable prediction of reactive protonation sites of chemicals in a corona discharge.

  9. Experimental and Theoretical Investigations of Phonation Threshold Pressure as a Function of Vocal Fold Elongation

    Science.gov (United States)

    Tao, Chao; Regner, Michael F.; Zhang, Yu; Jiang, Jack J.

    2014-01-01

    Summary The relationship between the vocal fold elongation and the phonation threshold pressure (PTP) was experimentally and theoretically investigated. The PTP values of seventeen excised canine larynges with 0% to 15% bilateral vocal fold elongations in 5% elongation steps were measured using an excised larynx phonation system. It was found that twelve larynges exhibited a monotonic relationship between PTP and elongation; in these larynges, the 0% elongation condition had the lowest PTP. Five larynges exhibited a PTP minimum at 5% elongation. To provide a theoretical explanation of these phenomena, a two-mass model was modified to simulate vibration of the elongated vocal folds. Two pairs of longitudinal springs were used to represent the longitudinal elastin in the vocal folds. This model showed that when the vocal folds were elongated, the increased longitudinal tension would increase the PTP value and the increased vocal fold length would decrease the PTP value. The antagonistic effects contributed by these two factors were found to be able to cause either a monotonic or a non-monotonic relationship between PTP and elongation, which were consistent with experimental observations. Because PTP describes the ease of phonation, this study suggests that there may exist a nonzero optimal vocal fold elongation for the greatest ease for phonation in some larynges. PMID:25530744

  10. An Experimental and Theoretical Investigation of a Micromirror Under Mixed-Frequency Excitation

    KAUST Repository

    Ilyas, Saad

    2015-01-12

    We present an experimental and theoretical investigation of a micromachined mirror under a mixed-frequency signal composed of two harmonic ac sources. The micromirror is made of polyimide as the main structural layer. The experimental and theoretical dynamics are explored via frequency sweeps in the desired neighborhoods. One frequency is fixed while the other frequency is swept through a wide range to study the dynamic responses. To simulate the behavior of the micromirror, it is modeled as a single degree of freedom system, where the parameters of the model are extracted experimentally. A good agreement is reported among the simulation results and the experimental data. These responses are studied under different frequencies and input voltages. The results show interesting dynamics, where the system exhibits primary resonance and combination resonances of additive and subtractive type. The mixed excitation is demonstrated as a way to increase the bandwidth of the resonator near primary resonance, which can be promising for resonant sensing applications in the effort to increase the signal-noise ratio over extended frequency range.

  11. Theoretical and experimental investigation on tandem Theoretical and experimental investigation on tandem modulator configurations for Frequency Coded Quantum Key Distribution systems

    CERN Document Server

    Mora, J; Amaya, W; Garcia-Munoz, V; Capmany, J

    2009-01-01

    We have theoretically and experimentally address the possible tandem electro-optical modulator configurations that can be employed to implement Frequency Coded Quantum Key Distribution systems (FC-QKD). A closed and general formulation of the end to end field propagation in a dispersion compensated FC-QKD optical fiber system under the low modulation index regime is presented which accounts for all the possible tandem combinations. The properties and the parameter selection of the modulators to achieve each one are summarized. We also address which protocol (B92, BB84 or either) is feasible to be implemented with each configuration. The results confirm those reported for the configurations previously reported in the literature and, at the same time, show the existence of four novel tandem modulator configurations that can also be employed. We have also provided experimental evidence of the successful operation of the novel configurations that confirm the behavior predicted by the theoretical results.

  12. A Review of Experimental And Theoretical Investigations of Stable Isotope Separation by Plasma Methods

    International Nuclear Information System (INIS)

    Here is given a review of experimental and theoretical investigations of isotope separation processes in different plasma separation devices: plasma centrifuges, RF-systems with traveling magnetic field, DC arc discharges, nonequilibrium plasmachemical reactions (diffusion methods), and also in ICR-installations, performing isotopically selective ion-cyclotron resonance heating of the target component in magnetized collisionless plasma (selective collisionless method). Applied to separation installations, with the use of diffusion processes, various cardinal mechanisms are considered, leading to separation phenomena in plasma: centrifuging, thermodiffusion, ion wind, difference of isotope ionization degree, etc. Comparison is performed with the results of experiments. Problems of metal isotope separation by method of isotopically selective ion cyclotron resonance (ICR) are considered. Estimations of energetic consumption in all plasma methods of isotope separation and possibility of their industrial use are given. (author)

  13. Catecholase activity investigations using in situ copper complexes continuing Schiff base derivatives with a theoretical calculation

    Directory of Open Access Journals (Sweden)

    A. Djedouani

    2015-03-01

    Full Text Available The study of catecholase activity of a series of Schiff base compounds using in situ copper complexes of 4-hydroxy-6-methyl-3-(1-(phenyliminoethyl-2H-pyran-2-one derivatives has been reported. The reaction rate depends on four parameters: The nature of the substitution in para position to the benzene ring, the nature of counter anion, the concentration of ligand and the nature of solvent. The highest rate activity is given by complex resulting from one equivalent of ligand L2 and two equivalents of copper acetate in methanol, which equal to 62.25 µmol.min-1.L-1.In other part, a theoretical study of such ligands using the semi-empirical method AM1 were also investigated. A good relationship founded between the maximal reaction rate (Vmax and the HOMO energy (Pearson correlation: r=-0.794.

  14. Theoretical investigation of antiferroelectric (SmCA*) subphases by hydrodynamical approach

    Science.gov (United States)

    Lahiri, T.; Pal Majumder, T.

    2011-12-01

    We provide a hydrodynamical approach utilizing time dependent Landau-Ginzburg model (L-G) and the Cahn-Hilliard model (C-H) to investigate antiferroelectric liquid crystals (AFLCs) exhibiting different chiral phases between paraelectric smectic A (SmA*) phase and antiferroelectric smectic CA* phase (SmCA*). Introducing conserved and non-conserved order parameters in C-H and L-G models, we have predicted the appearance of a chiral smectic C (SmC*) phase and a ferrielectric SmCFI1* phase (three layers SmCA*) in an antiferroelectric phase sequence. The three layers periodicity for SmCFI1* phase is studied in detail with a non-uniform layer interactions among smectic layers with strong experimental support. Finally, we provide some theoretical basis for the non-uniformity of our proposed layer interactions.

  15. Theoretical Investigation of Subwavelength Gratings and Vertical Cavity Lasers Employing Grating Structures

    DEFF Research Database (Denmark)

    Taghizadeh, Alireza

    directions, which is analogous to electronic quantum wells in conduction or valence bands. Several interesting configurations of heterostructures have been investigated and their potential in fundamental physics study and applications are discussed. For numerical and theoretical studies, a three...... broadband reflection characteristics. Furthermore, the physics study of HG as high Q-factor resonator illustrates that the resonance mechanism is similar to the resonances appearing in HCG resonators, and it is quite different from the conventional GMR filters. The effect of fabrication errors and finite......-based vertical cavity laser the light can be coupled to an in-plane output waveguide. The design rules for achieving a high out-coupling efficiency into the in-plane waveguide are discussed and the in-plane out-coupling efficiency as high as 68% is achieved in design. Based on this platform, a system of two...

  16. Theoretical and experimental investigations on the match between pulse tube cold fingers and linear compressors

    Science.gov (United States)

    Tan, Jun; Dang, Haizheng; Zhang, Lei

    2015-12-01

    The match between the cold finger and the linear compressor of the Stirling-type pulse tube cryocooler plays a vital role in optimizing the compressor efficiency and in improving the cold finger cooling performance. To reveal the match mechanism between the linear compressor and pulse tube cold finger (PTCF), detailed analyses have been made to understand the interactions between them. Based on the theoretical investigations, both of the design method of the PTCF to match the given linear compressor and a reverse method of the linear compressor to match the given PTCF have been proposed. In order to verify the validity of these theories and methods, actual PTCF and linear compressor are developed to match the existing linear compressor and PTCF, respectively. The experimental results show good agreements with the simulated ones.

  17. Comparative experimental and theoretical investigations of the DM neutron moisture probe

    DEFF Research Database (Denmark)

    Ølgaard, Povl Lebeck; Haahr, Vagner

    1967-01-01

    Theoretical and experimental investigations of the Danish produced DM subsurface moisture probe have been carried out at the Research Establishment Risö, and the results obtained are presented in this paper. The DM probe contains an Am-Be fast neutron source and has a glass scintillator containing...... 6Li as neutron detector. Through modification of the probe it was possible to vary the source-detector distance in steps. By the use of a three-group diffusion model and a semi-empirical calibration procedure good agreement between measured and calculated calibration curves was obtained. Further...... the model has been used to study the effect of variations in the dry soil density and in the boron content of soil. Finally the applicability of the model in connection with probe design has been considered....

  18. Theoretical investigation of polarization effects in solution: Importance of solvent collective motions

    Energy Technology Data Exchange (ETDEWEB)

    Ishida, Tateki [Department of Theoretical and Computational Molecular Science, Institute for Molecular Science Myodaiji, Okazaki 444-8585, Aichi (Japan)

    2015-01-22

    Recent theoretical studies on interesting topics related to polarization effects in solutions are presented. As one of interesting topics, ionic liquids (ILs) solvents are focused on. The collective dynamics of electronic polarizability through interionic dynamics and the effect of polarization in ILs, 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF{sub 6}]), are studied with molecular dynamics simulation. Also, the time-dependent polarization effect on the probe betaine dye molecule, pyridinium N-phenoxide, in water is investigated by a time-dependent reference interaction site model self-consistent field (time-dependent RISM-SCF) approach. The importance of considering polarization effects on solution systems related to solvent collective motions is shown.

  19. Terahertz Generation in an Electrically Biased Optical Fiber: A Theoretical Investigation

    Directory of Open Access Journals (Sweden)

    Montasir Qasymeh

    2012-01-01

    Full Text Available We propose and theoretically investigate a novel approach for generating terahertz (THz radiation in a standard single-mode fiber. The optical fiber is mediated by an electrostatic field, which induces an effective second-order nonlinear susceptibility via the Kerr effect. The THz generation is based on difference frequency generation (DFG. A dispersive fiber Bragg grating (FBG is utilized to phase match the two interacting optical carriers. A ring resonator is utilized to boost the optical intensities in the biased optical fiber. A mathematical model is developed which is supported by a numerical analysis and simulations. It is shown that a wide spectrum of a tunable THz radiation can be generated, providing a proper design of the FBG and the optical carriers.

  20. Theoretical and numerical investigations of sub-wavelength diffractive optical structures

    DEFF Research Database (Denmark)

    Dridi, Kim

    2000-01-01

    to the classical Yee scheme, it allows the correct application of electromagnetic boundary conditions. moreover, it does not represent the physical structure using a staircase approximation, but takes into account the exact geometry, and thus significantly reduces the required number of points per wavelength...... the two most severe sources of errors in the finite difference time domain method based on Yee's recipe, namely the staircasing and the lack of application of the electromagnetic boundary conditions at material interfaces. GEneralizations of the method to solve three dimensional modeling problems based......The work in this thesis concerns theoretical and numerical investigations of sub-wavelength diffractive optical structures, relying on advanced two-dimensional vectorial numerical models that have applications in Optics and Electromagnetics. Integrated Optics is predicted to play a major role...

  1. Rheological investigations on the theoretical predicted “Poisoning” effect in bidisperse ferrofluids

    Science.gov (United States)

    Siebert, E.; Dupuis, V.; Neveu, S.; Odenbach, S.

    2015-01-01

    Interparticle interactions in ferrofluids especially the influence of small particles on the agglomeration behaviour of large particles were the topic of numerous theoretical predictions and simulations as well as of experimental investigations. In this context the "Poisoning" effect describes the decrease of the magnetoviscous effect in the presence of small particles in a bidisperse model fluid. In order to examine this effect rheological experiments have been carried out by means of a specially designed rheometer, which allows measurements under the influence of an applied magnetic field. We were able to synthesize ferrofluids with a narrow particle size distribution containing only small or large cobalt ferrite nanoparticles, which were mixed to receive various bidisperse fluid samples. With these fluids changes of the viscous behaviour in a magnetic field have been measured and compared according to their individual compositions.

  2. Theoretical Investigation of Nonlinear Optical Properties of Organic and Transition Metal Hybrid Azobenzene Dendrimers

    Institute of Scientific and Technical Information of China (English)

    LIU Cai-Ping; LIU Ping; WU Ke-Chen

    2008-01-01

    In this work, we report a theoretical exploration of the responses of organic azo-benzene dendrimers. The polarizabilities, the first and second hyperpolarizabilities of the azobenzene monomers (GO), and the first, second and third generation (G1, G2 and G3, respectively) are investigated by semi-empirical methods. The calculated results show that the nonlinear optical (NLO)properties of these organic dendrimers are mainly determined by the azobenzene chromospheres.Additionally, the values of β and γ increase almost in proportion to the number of chromophores. On the other hand, two types of transition metal hybrid azobenzene dendrimers (core-hybrid and branch-end hybrid according to the sites combined with transition metals) are simulated and discussed in detail in the framework of time-dependent density functional theory (TDDFT). The calculated results reveal that the NLO responses of these metal dendrimers distinctly varied as a result of altering the charge transfer transition scale and the excitation energies.

  3. A Theoretical Investigation of Composite Overwrapped Pressure Vessel (COPV) Mechanics Applied to NASA Full Scale Tests

    Science.gov (United States)

    Thesken, John C.; Murthy, Pappu L. N.; Phoenix, S. L.; Greene, N.; Palko, Joseph L.; Eldridge, Jeffrey; Sutter, James; Saulsberry, R.; Beeson, H.

    2009-01-01

    A theoretical investigation of the factors controlling the stress rupture life of the National Aeronautics and Space Administration's (NASA) composite overwrapped pressure vessels (COPVs) continues. Kevlar (DuPont) fiber overwrapped tanks are of particular concern due to their long usage and the poorly understood stress rupture process in Kevlar filaments. Existing long term data show that the rupture process is a function of stress, temperature and time. However due to the presence of a load sharing liner, the manufacturing induced residual stresses and the complex mechanical response, the state of actual fiber stress in flight hardware and test articles is not clearly known. This paper is a companion to a previously reported experimental investigation and develops a theoretical framework necessary to design full-scale pathfinder experiments and accurately interpret the experimentally observed deformation and failure mechanisms leading up to static burst in COPVs. The fundamental mechanical response of COPVs is described using linear elasticity and thin shell theory and discussed in comparison to existing experimental observations. These comparisons reveal discrepancies between physical data and the current analytical results and suggest that the vessel s residual stress state and the spatial stress distribution as a function of pressure may be completely different from predictions based upon existing linear elastic analyses. The 3D elasticity of transversely isotropic spherical shells demonstrates that an overly compliant transverse stiffness relative to membrane stiffness can account for some of this by shifting a thin shell problem well into the realm of thick shell response. The use of calibration procedures are demonstrated as calibrated thin shell model results and finite element results are shown to be in good agreement with the experimental results. The successes reported here have lead to continuing work with full scale testing of larger NASA COPV

  4. An experimental and theoretical investigation of the photophysics of 1-hydroxy-2-naphthoic acid.

    Science.gov (United States)

    Mishra, H; Maheshwary, S; Tripathi, H B; Sathyamurthy, N

    2005-03-31

    Photophysical and photochemical properties of 1-hydroxy-2-naphthoic acid (1,2-HNA) have been investigated experimentally by steady state and time domain fluorescence measurements and theoretically by Hartree-Fock (HF), configuration interaction at the single excitation (CIS) level, density functional theoretic (DFT), and semiempirical (AM1) methods. 1,2-HNA exhibits normal fluorescence that depends on its concentration, nature of the solvent, pH, temperature, and wavelength of excitation. It seems to form different emitting species in different media, akin to 3-hydroxy-2-naphthoic acid (3,2-HNA). The large Stokes shifted emission observed at pH 13 is attributed to species undergoing excited-state intramolecular proton transfer. Nonradiative transition seems to increase on protonation and decrease on deprotonation. AM1(PECI=8) calculations predict the absorption maximum (lambda(max) = 335.9 nm) in reasonable agreement with experiment (lambda(max) = 352 nm) for the neutral 1,2-HNA. They also predict a red shift in absorption on protonation and a blue shift on deprotonation as observed experimentally. CIS calculations tend to overestimate the energy gap and hence underestimate the absorption maxima between the ground and the excited electronic states of 1,2-HNA and its protonated and deprotonated forms. However, they do predict correctly that the excited state intramolecular proton transfer is likely to occur in the deprotonated form of 1,2-HNA and not in the neutral and the protonated forms. A single minimum is found in the potential energy profile for the ground state as well as the first excited state of 1,2-HNA and its protonated species. In contrast, a double minimum with a nominal barrier in between is predicted for the ground state and also the first three excited states of the deprotonated species. The keto form of the deprotonated species is found to be slightly less stable than the enol form in all the states investigated. PMID:16833586

  5. Investigating Solvent Purity Utilizing Comprehensive Gas Chromatography: A Study of Acetones

    Energy Technology Data Exchange (ETDEWEB)

    Wahl, Jon H.; Bolz, Cinnamon DH; Wahl, Karen L.

    2010-04-01

    Broad spectrum chemical analysis of trace level components is a continuing challenge for any analytical chemist. This challenge is further confounded when chemical impurities may be present in common organic solvents or when chemical artifacts may be formed, produced and introduced during an analytical procedure. Minimizing and understanding these chemical artifacts, is critical for trace level detection and is crucial for unambiguous analytical results. Comprehensive gas chromatography is an excellent analytical tool to help address these complex mixture challenges. This work examines the impurities present in various acetone sources utilizing comprehensive gas chromatography. This work highlights the extreme variability possible in solvent sources and hence the importance of understanding the impurities that may confound an analytical method or result.

  6. Experimental and theoretical investigation of nucleation and growth of atmospheric aerosols

    Science.gov (United States)

    Zhao, Jun

    Aerosol particles have profound impacts on human health, atmospheric radiation, and cloud microphysics and these impacts are strongly dependent on particle sizes. However, formation and growth of atmospheric particles are currently not well understood. In this work, laboratory and theoretical studies have been performed to investigate the formation and growth of atmospheric particles. The first two parts of the dissertation are a laboratory investigation of new particle formation and growth, and a theoretical study of atmospheric molecular complexes and clusters. The nucleation rate was considerably enhanced in the presence of cis-pinonic acid and ammonia. The composition of the critical cluster was estimated from the dependence of the nucleation rate on the precursor concentration and the time evolution of the clusters was then simulated using molecular dynamic simulations. Results from quantum chemical calculations and quantum theory of atoms in molecules (QTAIM) reveal that formation of strong hydrogen bonding between an organic acid and sulfuric acid is likely responsible for a reduction of the nucleation barrier by modifying the hydrophobic properties of the organic acid and allowing further addition of hydrophilic species (e.g., H2SO4, H2O, and possibly NH 3) to the hydrophilic side of the clusters. This promotes growth of the nascent cluster to overcome the nucleation barrier and thus enhances the nucleation in the atmosphere. The last part of this dissertation is the laboratory investigation of heterogeneous interactions of atmospheric carbonyls with sulfuric acid. Direct measurement has been performed to investigate the heterogeneous uptake of atmospheric carbonyls on sulfuric acid. Important parameters have been obtained from the time-dependent or time-independent uptake profiles. The results indicated that the acid-catalyzed reactions of larger aldehydes (e.g. octanal and 2, 4-hexadienal) in sulfuric acid solution were attributed to aldol condensation in

  7. Plasma Electronics. Theoretical and Experimental Investigations of Plasma Nonlinearity in the Powerful Microwave Oscillators

    International Nuclear Information System (INIS)

    During more than 50 years of Plasma Electronics development a great number of experimental and theoretical results have been achieved. These results allow understanding of physical processes which originate under charged particles beams interaction with a plasma. However, one essential aspect of such interaction remains insufficiently studied. The question is about a correlation between conditions of microwave excitation by a beam in plasma and plasma parameters. Each of these effects, namely the influence of plasma parameters on conditions of microwave excitation by a beam and plasma parameters variations under the influence of propagating microwave radiation are well known and investigated enough. However their common action under beam-plasma instability (BPI) development were not studied systematically, although the role of such reciprocal influence on character of these processes may be very large. The aim of this report is a review of recent theoretical and experimental investigations of such plasma nonlinearity in plasma-filled trawling-wave tubes. N.M.Zemlyansky and E.A.Kornilov have done experiments in Kharkov Institute of Physics and Technology (KhPhTI). Development of the theoretical model was started in KhPhTI (Yu.P.Bliokh, Ya.B.Fainberg, M.G.Lyubarsky, and V.O.Podobinsky) and continues by author in Technion. The developed theory takes into account two main reasons of the plasma density redistribution: high frequency pressure (HFP) force which ''push out'' plasma from the regions with increased microwave amplitude, or microwave discharge, which appears in the region where amplitude is large enough. Displaced (under HFP action) or additionally originating (under (BPD) development) plasma propagates from the disturbance source in the form of slow plasma waves (for example, ion-sound or magneto-sound waves), and the BPI develops in the nonhomogeneous plasma. It changes both magnitude and longitudinal distribution of excited microwave amplitude. As a result

  8. Theoretical Investigation and Experimental Verification of Passive Simulation of Metal Plate Infrared Thermal Characteristics with That of PCM

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    A one-dimensional thermophysical model is used to investigate the simulation of the infrared thermal signature of mental plate with phase change material(PCM) plate theoretically. The optimized parameters are obtained by the theoretical calculations. Based on the calculation results, a kind of organic PCM is selected to experimentally verify the model, and the good match between the theoretical and experimental results is achieved. The results of this investigation provide the design rules and key materials for the application of PCMs in false target.

  9. Experimental and theoretical investigations on the COMET concept for ex-vessel core melt retention

    International Nuclear Information System (INIS)

    In the very unlikely case of a core melt accident in a nuclear power plant, the reactor pressure vessel could fail and corium melt could be released into the reactor cavity. Subsequent processes could result in a threat of the containment integrity. As a counter-measure the implementation of a core-catcher device in nuclear power plants is envisaged. Such a core-catcher concept has been developed at the Forschungszentrum Karlsruhe (FZK, Germany) within the COMET project. It is based on water injection into the melt layer from the bottom, yielding rapid fragmentation of the corium, porosity formation and thus coolability. Detailed large scale experiments with sustained heating of melts have highlighted the sequences of flooding and cooling and have been used to optimise the COMET concept. The open porosities and large surfaces that are generated during melt solidification form a porous permeable structure that is permanently filled with the evaporating coolant water and thus allows efficient short-term and long-term removal of the decay heat. Two variants of the bottom flooding concept have been developed and seem technically mature for reactor application. Corium layers up to 0.5 m high are safely arrested and cooled by water supply with 0.2 bar overpressure. The conceptual and experimental work at FZK is accompanied by theoretical investigations at IKE, University of Stuttgart. These investigations address porosity formation as well as quenching and long-term coolability of layers with resulting porosities. The aim of the theoretical work is to get a better understanding of the underlying processes of porosity formation in order to generally support the applicability of the concept for real conditions and to allow checks and optimisation for various conditions. A model for porosity formation is presented, which assumes that this process is essentially determined by strong local pressure buildup from strong evaporation due to water injection from below and the

  10. Adsorption of Emerging Munitions Contaminants on Cellulose Surface: A Combined Theoretical and Experimental Investigation.

    Science.gov (United States)

    Shukla, Manoj K; Poda, Aimee

    2016-06-01

    This manuscript reports results of an integrated theoretical and experimental investigation of adsorption of two emerging contaminants (DNAN and FOX-7) and legacy compound TNT on cellulose surface. Cellulose was modeled as trimeric form of the linear chain of 1 → 4 linked of β-D-glucopyranos in (4)C1 chair conformation. Geometries of modeled cellulose, munitions compounds and their complexes were optimized at the M06-2X functional level of Density Functional Theory using the 6-31G(d,p) basis set in gas phase and in water solution. The effect of water solution was modeled using the CPCM approach. Nature of potential energy surfaces was ascertained through harmonic vibrational frequency analysis. Interaction energies were corrected for basis set superposition error and the 6-311G(d,p) basis set was used. Molecular electrostatic potential mapping was performed to understand the reactivity of the investigated systems. It was predicted that adsorbates will be weakly adsorbed on the cellulose surface in water solution than in the gas phase. PMID:27084096

  11. Adsorption of Emerging Munitions Contaminants on Cellulose Surface: A Combined Theoretical and Experimental Investigation.

    Science.gov (United States)

    Shukla, Manoj K; Poda, Aimee

    2016-06-01

    This manuscript reports results of an integrated theoretical and experimental investigation of adsorption of two emerging contaminants (DNAN and FOX-7) and legacy compound TNT on cellulose surface. Cellulose was modeled as trimeric form of the linear chain of 1 → 4 linked of β-D-glucopyranos in (4)C1 chair conformation. Geometries of modeled cellulose, munitions compounds and their complexes were optimized at the M06-2X functional level of Density Functional Theory using the 6-31G(d,p) basis set in gas phase and in water solution. The effect of water solution was modeled using the CPCM approach. Nature of potential energy surfaces was ascertained through harmonic vibrational frequency analysis. Interaction energies were corrected for basis set superposition error and the 6-311G(d,p) basis set was used. Molecular electrostatic potential mapping was performed to understand the reactivity of the investigated systems. It was predicted that adsorbates will be weakly adsorbed on the cellulose surface in water solution than in the gas phase.

  12. Theoretical investigation of all-metal-based mushroom plasmonic metamaterial absorbers at infrared wavelengths

    Science.gov (United States)

    Ogawa, Shinpei; Fujisawa, Daisuke; Kimata, Masafumi

    2015-12-01

    High-performance wavelength-selective infrared (IR) sensors require small pixel structures, a low-thermal mass, and operation in the middle-wavelength infrared (MWIR) and long-wavelength infrared (LWIR) regions for multicolor IR imaging. All-metal-based mushroom plasmonic metamaterial absorbers (MPMAs) were investigated theoretically and were designed to enhance the performance of wavelength-selective uncooled IR sensors. All components of the MPMAs are based on thin layers of metals such as Au without oxide insulators for increased absorption. The absorption properties of the MPMAs were investigated by rigorous coupled-wave analysis. Strong wavelength-selective absorption is realized over a wide range of MWIR and LWIR wavelengths by the plasmonic resonance of the micropatch and the narrow-gap resonance, without disturbance from the intrinsic absorption of oxide insulators. The absorption wavelength is defined mainly by the micropatch size and is longer than its period. The metal post width has less impact on the absorption properties and can maintain single-mode operation. Through-holes can be formed on the plate area to reduce the thermal mass. A small pixel size with reduced thermal mass and wideband single-mode operation can be realized using all-metal-based MPMAs.

  13. Development of a capillary plasma pump with vapour bubble for water purification: experimental and theoretical investigation

    Science.gov (United States)

    Uehara, S.; Ishihata, K.; Nishiyama, H.

    2016-10-01

    This paper describes the development of a small-sized reactive plasma pump driven by capillary bubble discharge for the purification of treated water. The apparatus we developed decomposes the pollutants in the water by using chemical species generated by the plasma discharge. The resulting stream of bubbles obviates the need for an external gas supply or pump to transport the water. A high-speed camera was used to investigate the bubble dynamics responsible for the pumping effect, which is achieved by selecting the shape of the capillary such that the bubble ejections within enhance the ‘self-repetition’ action required for the pumping motion. Our experiments showed that optimal bubble generation requires a consumed power of 17.8 W. A theoretical model was developed to investigate the pumping mechanism. We solve the problems associated with liquid oscillations in the U-shaped water reservoir by employing a non-uniform cross-sectional area in our model. The chemical reactivity of the device was confirmed by using emission spectroscopy of OH radical and by measuring the decomposition of methylene blue.

  14. Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study.

    Science.gov (United States)

    Armaković, Stevan; Armaković, Sanja J; Abramović, Biljana F

    2016-10-01

    Antihistamines are frequently used pharmaceuticals that treat the symptoms of allergic reactions. Loratadine (LOR) is an active component of the second generation of selective antihistaminic pharmaceutical usually known as Claritin. Frequent usage of this type of pharmaceuticals imposes the need for understanding their fundamental reactive properties. In this study we have theoretically investigated reactive properties of LOR using both density functional theory (DFT) calculations and molecular dynamics (MD) simulations. DFT study is used for collecting information related to the molecule stability, structure, frontier molecular orbitals, quantum molecular descriptors, charge distribution, molecular electrostatic potential surfaces, charge polarization, and local reactivity properties according to average local ionization energy surfaces. Based on these results, N24 atom of pyridine ring and oxygen atom O1 were identified with nucleophilic nature. In order to collect the information necessary for the proposition of degradation compounds we also calculated bond dissociation energies (BDE) for hydrogen abstraction and single acyclic bonds as well. According to BDE, the oxidation is likely to occur in the piperidine and cycloheptane rings. MD simulations were used in order to understand the interactions with water through radial distribution functions (RDF). Based on RDFs the most important interactions with solvent are determined for carbon atom C5, chlorine atom Cl15, and oxygen atom O1. Collected results based on DFT calculations and MD simulations provided information important for suggestion of possible degradation compounds. Covalent and noncovalent interactions between LOR and (•)OH have also been investigated. PMID:27640160

  15. Theoretical investigation of interaction between the set of ligands and α7 nicotinic acetylcholine receptor

    Science.gov (United States)

    Glukhova, O. E.; Prytkova, T. R.; Shmygin, D. S.

    2016-03-01

    Nicotinic acetylcholine receptors (nAChRs) are neuron receptor proteins that provide a transmission of nerve impulse through the synapses. They are composed of a pentametric assembly of five homologous subunits (5 α7 subunits for α7nAChR, for example), oriented around the central pore. These receptors might be found in the chemical synapses of central and peripheral nervous system, and also in the neuromuscular synapses. Transmembrane domain of the one of such receptors constitutes ion channel. The conductive properties of ion channel strongly depend on the receptor conformation changes in the response of binding with some molecule, f.e. acetylcholine. Investigation of interaction between ligands and acetylcholine receptor is important for drug design. In this work we investigate theoretically the interaction between the set of different ligands (such as vanillin, thymoquinone, etc.) and the nicotinic acetylcholine receptor (primarily with subunit of the α7nAChR) by different methods and packages (AutodockVina, GROMACS, KVAZAR, HARLEM, VMD). We calculate interaction energy between different ligands in the subunit using molecular dynamics. On the base of obtained calculation results and using molecular docking we found an optimal location of different ligands in the subunit.

  16. Muramic Acid Measurements for Bacterial Investigations in Marine Environments by High-Pressure Liquid Chromatography

    OpenAIRE

    Mimura, Toru; Romano, Jean-Claude

    1985-01-01

    Muramic acid, a constituent of procaryotic cell walls, was assayed by high-pressure liquid chromatography in samples from several marine environments (water column, surface microlayer, and sediment) and a bacterial culture. It is used as a microbial biomass indicator. The method gave a good separation of muramic acid from interfering compounds with satisfactory reproducibility. A pseudomonad culture had a muramic acid content of 4.7 × 10−10 to 5.3 × 10−10 μg per cell during growth. In natural...

  17. Instrument modifications that produced reduced plate heights <2 with sub-2 μm particles and 95% of theoretical efficiency at k=2 in supercritical fluid chromatography.

    Science.gov (United States)

    Berger, Terry A

    2016-04-29

    The concept of peak fidelity was shown to be helpful in modeling tubing and detector cell dimensions. Connection tubing and flow cell variances were modeled to determine appropriate internal ID's, lengths, and volumes. A low dispersion plumbing configuration, based on these calculations, was assembled to replace the standard plumbing and produced the reported results. The modifications made were straightforward using commercially available parts. The full theoretical efficiency of a 3×100 mm column packed with 1.8 μm totally porous particles was achieved for the first time in supercritical fluid chromatography (SFC). Peak fidelity of >0.95 was maintained to below k=2. A reduced plate height as low as 1.87 was measured. Thus, true "ultra high performance" SFC was achieved, with the results a major improvement from all previous SFC reports. Since there were no efficiency losses, none could be attributed to thermal gradients caused by the expansion of the fluid over large pressure drops, under the conditions used. Similarly, changes in diffusion coefficients caused by significant decreases in density during expansion are apparently balanced by the increase in linear velocity, keeping the ratio between the diffusion coefficient and the linear velocity a constant. Changing modifier concentration to change retention was shown to not be a significant problem. All these issues have been a concern in the past. Diffusion coefficients, and viscosity data needs to be collected at high pressures before the actual limits of SFC can be discovered. PMID:27046003

  18. Arsenic speciation in seafood samples with emphasis on minor constituents. An investigation by high performance liquid chromatography with inductively coupled plasma mass spectrometric detection

    DEFF Research Database (Denmark)

    Larsen, Erik Huusfeldt; Pritzl, G.; Hansen, S. H.

    1993-01-01

    Extracts of 11 samples of shrimp, crab, fish, fish liver, shellfish and lobster digestive gland (hepatopancreas), including five certified reference materials, were investigated for their contents of arsenic compounds (arsenic speciation). The cation-exchange high performance liquid chromatography...

  19. Muramic Acid Measurements for Bacterial Investigations in Marine Environments by High-Pressure Liquid Chromatography

    Science.gov (United States)

    Mimura, Toru; Romano, Jean-Claude

    1985-01-01

    Muramic acid, a constituent of procaryotic cell walls, was assayed by high-pressure liquid chromatography in samples from several marine environments (water column, surface microlayer, and sediment) and a bacterial culture. It is used as a microbial biomass indicator. The method gave a good separation of muramic acid from interfering compounds with satisfactory reproducibility. A pseudomonad culture had a muramic acid content of 4.7 × 10−10 to 5.3 × 10−10 μg per cell during growth. In natural water samples, highly significant relationships were found between muramic acid concentrations and bacterial numbers for populations of 108 to 1011 cells per liter. The muramic acid content in natural marine water decreased from 5.3 × 10−10 to 1.6 × 10−10 μg per cell with increasing depth. In coastal sediments exposed to sewage pollution, concentrations of muramic acid, ATP, organic carbon, and total amino acids displayed a parallel decrease with increasing distance from the sewage outlet. Advantages of muramic acid measurement by high-pressure liquid chromatography are its high sensitivity and reduction of preparation steps, allowing a short time analysis. PMID:16346848

  20. Purification of organic acids by chromatography with strong anionic resins: Investigation of uptake mechanisms.

    Science.gov (United States)

    Lemaire, Julien; Blanc, Claire-Line; Lutin, Florence; Théoleyre, Marc-André; Stambouli, Moncef; Pareau, Dominique

    2016-08-01

    Bio-based organic acids are promising renewable carbon sources for the chemical industry. However energy-consuming purification processes are used, like distillation or crystallization, to reach high purities required in some applications. That is why preparative chromatography was studied as an alternative separation technique. In a previous work dealing with the purification of lactic, succinic and citric acids, the Langmuir model was insufficient to explain the elution profiles obtained with a strong anionic resin. Consequently the Langmuir model was coupled with a usual ion-exchange model to take into account the retention of their conjugate bases (acid uptake and ion-exchange selectivity coefficient of conjugate base) and their value were coherent with experimental and resin suppliers' data. These results confirmed that the singular tailing and apparent delay observed with succinic and citric acids can be explained by the high affinity of succinate and citrate for resin cationic sites. The model was implemented in a preparative chromatography simulation program in order to optimize operating parameters of our pilot-scale ISMB unit (Improved Simulated Moving Bed). The comparison with experimental ISMB profiles was conclusive. PMID:27373374

  1. Structural, electronic and optical properties of Cu-doped ZnO: experimental and theoretical investigation

    Science.gov (United States)

    Horzum, S.; Torun, E.; Serin, T.; Peeters, F. M.

    2016-06-01

    Experiments are supplemented with ab initio density functional theory (DFT) calculations in order to investigate how the structural, electronic and optical properties of zinc oxide (ZnO) thin films are modified upon Cu doping. Changes in characteristic properties of doped thin films, that are deposited on a glass substrate by sol-gel dip coating technique, are monitored using X-ray diffraction (XRD) and UV measurements. Our ab initio calculations show that the electronic structure of ZnO can be well described by DFT+U/? method and we find that Cu atom substitutional doping in ZnO is the most favourable case. Our XRD measurements reveal that the crystallite size of the films decrease with increasing Cu doping. Moreover, we determine the optical constants such as refractive index, extinction coefficient, optical dielectric function and optical energy band gap values of the films by means of UV-Vis transmittance spectra. The optical band gap of ZnO the thin film linearly decreases from 3.25 to 3.20 eV at 5% doping. In addition, our calculations reveal that the electronic defect states that stem from Cu atoms are not optically active and the optical band gap is determined by the ZnO band edges. Experimentally observed structural and optical results are in good agreement with our theoretical results.

  2. Theoretical investigation on nonlinear optical effects in laser trapping of dielectric nanoparticles with ultrafast pulsed excitation.

    Science.gov (United States)

    Devi, Anita; De, Arijit K

    2016-09-19

    The use of low-power high-repetition-rate ultrafast pulsed excitation in stable optical trapping of dielectric nanoparticles has been demonstrated in the recent past; the high peak power of each pulse leads to instantaneous trapping of a nanoparticle with fast inertial response and the high repetition-rate ensures repetitive trapping by successive pulses However, with such high peak power pulsed excitation under a tight focusing condition, nonlinear optical effects on trapping efficiency also become significant and cannot be ignored. Thus, in addition to the above mentioned repetitive instantaneous trapping, trapping efficiency under pulsed excitation is also influenced by the optical Kerr effect, which we theoretically investigate here. Using dipole approximation we show that with an increase in laser power the radial component of the trapping potential becomes progressively more stable but the axial component is dramatically modulated due to increased Kerr nonlinearity. We justify that the relevant parameter to quantify the trapping efficiency is not the absolute depth of the highly asymmetric axial trapping potential but the height of the potential barrier along the beam propagation direction. We also discuss the optimal excitation parameters leading to the most stable dipole trap. Our results show excellent agreement with previous experiments. PMID:27661888

  3. Experimental and theoretical investigations of the adhesion time of Penicillium spores to cedar wood surface.

    Science.gov (United States)

    Soumya, Elabed; Ibnsouda, Saad Koraichi; Abdellah, Houari; Hassan, Latrache

    2013-04-01

    In this study, the adhesion of 4 Penicillium strains (Penicillium granulatum, Penicillium crustosum, Penicillium commune and Penicillium chrysogenum) on cedar wood was examined qualitatively and quantitatively by using the extended DLVO (XDLVO) approach and the environmental scanning electronic microscopy (ESEM) technique. A comparison between the XDLVO theories and the ESEM technique was also investigated. The adhesion tests revealed that P. chrysogenum was not able to adhere on the cedar wood substrata, as predicted by the XDLVO approach. We have also found by ESEM that the three Penicillium strains (P. granulatum, P. crustosum, P. commune) adhered on wood, as not predicted theoretically. Moreover, the time of adhesion (3 h and 24 h) was used not only to compare the capacity of adhesion according to contact time but also to explain the discrepancies between the XDLVO approach prediction and the adhesion experiments. A positive relationship between the XDLVO approach and adhesion experiments has been observed after 3h of adhesion. In contrast, a contradiction between the XDLVO predictions and the adhesion test results has been noted after 24h of adhesion of Penicillium strains to the wood surface.

  4. DFT theoretical and FT-IR spectroscopic investigations of the plasticity of clay minerals dispersions

    Science.gov (United States)

    Kasprzhitskii, A.; Lazorenko, G.; Yavna, V.; Daniel, Ph.

    2016-04-01

    Plasticity is the most important property of dispersions of clay minerals that determine the character of participation of these systems in many natural and technological processes. We report on the results of studies of hydration mechanism in typical clay minerals making part of natural dispersions of sedimentation masses by means of IR spectroscopy and theoretical density functional theory (DFT) methods. X-ray diffraction analysis of clay minerals of Millerovo mineral deposit (Russian Federation) is carried out. Regularities and peculiarities of interaction of water molecules with kaolinite basal planes (001) and (00 1 bar) are analyzed. The role of water in the formation of plasticity of clay minerals dispersions is revealed. The modes of water molecules placement and their state and structure in the system "clay mineral-water" is defined. Phase transition processes of clay minerals dispersion into plastic and liquid state and their influence on spectral characteristics of the systems are investigated. The interpretation of clay minerals phase transitions into plastic and fluid state based on the results of DFT simulation is given. The relation is established between specific variation of spectral characteristics and phase transitions of clay minerals dispersions into plastic and liquid state.

  5. Theoretical investigation of van der Waals forces between solid surfaces at nanoscales

    Science.gov (United States)

    Kudryavtsev, Yaroslav V.; Gelinck, Edwin; Fischer, Hartmut R.

    2009-08-01

    A theoretical investigation of van der Waals forces acting between two solid silicon surfaces at separations from zero to approximately 20 nm is presented. We focused our efforts on the analysis of different factors that can cause deviations from the classical pressure-distance dependence p ˜ 1/ D3. It is demonstrated that a layer (oxide or water) at any of the surfaces influences the pressure up to distances, which are an order of magnitude larger than its own thickness. A jump on the p( D) curve is expected at contact of the adsorbed liquid layers. The retardation of van der Waals forces at 5 < D < 20 nm has the similar effect on the pressure as 1 nm oxide layers. At the far end of this range the pressure decreases by 30% due to the retardation. Nanoscale roughness plays a great role when the surfaces are close-to-contact, the crucial factor is the height distribution of asperities. However, their curvature and surface density are also important, as well as the amount of adsorbed water.

  6. Theoretical investigation of manganese adsorption on graphene and graphane: A first-principles comparative study

    Energy Technology Data Exchange (ETDEWEB)

    AlZahrani, A.Z., E-mail: azalzahrani@kau.edu.sa [Physics department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia)

    2012-03-15

    Within the framework of spin-polarized generalized gradient approximation ({sigma}GGA) of the density functional theory (DFT) and pseudopotential method, the structural, magnetic, and electronic properties of graphene and graphane upon the adsorption of manganese atoms have been theoretically investigated. In contrast to the recent results (New J. Phys. 12, 063020 (2010)), Mn atom has been found to be adsorbed on a hollow-site configuration and no appreciable indication to substitute one of the C atoms of the graphene sheet. Unlike the recent results on Mn-doped graphane (Carbon 48, 3901 (2010)), the Mn adatom prefers to adsorb on the top of a carbon atom, forming a bridge with the uppermost hydrogen atoms. The magnetic moment of the Mn-doped graphene is found to be larger than that of the Mn-doped graphane. The structural parameters and electronic properties of both Mn-doped graphene and Mn-doped graphane are determined and compared with the available data.

  7. Experimental and theoretical investigation of sorption kinetics of beryllium on Amberlite-IR-120 sorbent

    Energy Technology Data Exchange (ETDEWEB)

    Othman, Sameh H. [Nuclear Research Center, Atomic Energy Authority, Cairo (Egypt); Shabaan, M.; Demerdash, M. [Nuclear Materials Authority, Cairo (Egypt); Saleh, Mahmoud M., E-mail: mahmoudsaleh90@yahoo.co [Chemistry Dept., Faculty of science, Cairo University, Cairo (Egypt)

    2009-08-01

    Experimental and theoretical studies of the sorption kinetics of beryllium cation from its synthetic solution on amberlite IR-120 (Amb-IR-120) sorbent was achieved at different temperatures. The dependence of the sorption kinetic parameters on the temperature of the solution has been investigated. The pH of solution and agitation speed had dramatic effects on the uptake of Be by Amb-IR-120. It was found that pH in the range of 3-3.5 and agitation speed of 150 rpm are proper conditions of Be sorption at the present experimental set. The fit of experimental data with the homogeneous diffusion model (HDM) equations demonstrated the possibility of using this model for adequate description of the beryllium sorption kinetics on the Amb-IR-120 sorbent. Two stages of adsorption with different controlling processes were proposed. Liquid film diffusion controls the process at the early stage of the adsorption followed by matrix diffusion which controls the process in the final stage. Two different equations were used to express each stage.

  8. Theoretical investigation on nonlinear optical effects in laser trapping of dielectric nanoparticles with ultrafast pulsed excitation.

    Science.gov (United States)

    Devi, Anita; De, Arijit K

    2016-09-19

    The use of low-power high-repetition-rate ultrafast pulsed excitation in stable optical trapping of dielectric nanoparticles has been demonstrated in the recent past; the high peak power of each pulse leads to instantaneous trapping of a nanoparticle with fast inertial response and the high repetition-rate ensures repetitive trapping by successive pulses However, with such high peak power pulsed excitation under a tight focusing condition, nonlinear optical effects on trapping efficiency also become significant and cannot be ignored. Thus, in addition to the above mentioned repetitive instantaneous trapping, trapping efficiency under pulsed excitation is also influenced by the optical Kerr effect, which we theoretically investigate here. Using dipole approximation we show that with an increase in laser power the radial component of the trapping potential becomes progressively more stable but the axial component is dramatically modulated due to increased Kerr nonlinearity. We justify that the relevant parameter to quantify the trapping efficiency is not the absolute depth of the highly asymmetric axial trapping potential but the height of the potential barrier along the beam propagation direction. We also discuss the optimal excitation parameters leading to the most stable dipole trap. Our results show excellent agreement with previous experiments.

  9. Molecular-orbital and structural descriptors in theoretical investigation of electroreduction of nitrodiazoles

    Directory of Open Access Journals (Sweden)

    BRANKO KOLARIC

    2005-07-01

    Full Text Available It is shown how a simple theoretical approach can be used for the investigation of electro-organic reactions.Mononitroimidazoles and mononitropyrazoles were studied by the semiempirical MNDO-PM3 molecular orbital method. The electrochemical reduction potentials of diazoles have been correlated with the energy of the lowest unoccupied molecular orbital (LUMO. It was found that an admirable correlation could be obtained by the introduction of simple structural descriptors as a correction to the energy of the LUMO. The interaction of a molecule with its surrounding depends on electrostatic potential and on steric hindrance. Most of these steric effects are taken into account using two parameters having a very limited set of integer values. The first (b is the position of a ring substituent regarding ring nitrogens, which accounts for the different orientations of dipole moments and for the different shape of the electrostatic potential. The second (structural parameter (t is the type of the ring, which accounts mostly for different modes of electrode approach, and for different charge polarization patterns in two diazole rings. The extended correlation with ELUMO, b and t, is very good, having a regression coefficient r = 0.991. The intrinsic importance of b and t is exemplified by their high statistical weight.

  10. Theoretical investigation of indium phosphide buried ring resonators for new angular velocity sensors

    Science.gov (United States)

    Dell'Olio, Francesco; Ciminelli, Caterina; Armenise, Mario Nicola

    2013-02-01

    Here, we report the guidelines to be followed to optimize the design of a new angular velocity sensor based on an indium phosphide (InP) ring resonator. Optical properties of InP ring resonators have been investigated together with some significant physical effects for improving the sensor sensitivity. Three-dimensional algorithms have been utilized for the theoretical estimation of the waveguide loss. An optimized waveguide with propagation loss <0.3 dB/cm and a ring resonator with a quality factor of 1.5×106 have been designed. Performance of angular velocity sensors based on InP low-loss ring resonators has been estimated and discussed. Resolution of 10 deg/h and bias drift in the range of 0.1 to 0.3 deg/h have been evaluated for a fully integrated optical gyro including an InGaAsP/InP optical cavity having a footprint less than 24 cm2.

  11. A theoretical investigation of gas phase NO 3 initiated nitration of p-cresol

    Science.gov (United States)

    Jessen, Carina Ebbesen; Gross, Allan; Kongsted, Jacob; Jørgensen, Solvejg

    2011-11-01

    The reaction mechanisms for nitration of p-cresol (4-methylphenol) initiated by the NO 3 radical are investigated theoretically. We have considered two reaction mechanisms: addition-elimination and hydrogen abstraction. Density functional theory methods employing the B3LYP and BB1K exchange-correlation functionals combined with the basis set 6-311+G(d,p) were employed for the geometry optimization of the stationary points along the reaction path. The energies have been refined using the coupled cluster singles and doubles method including a perturbative correction due to triples excitations (CCSD(T)). The barrier heights for these reaction paths are calculated in order to identify the reaction channel. The reaction path where the NO 3 radical is added to the C1 position and the NO 2 radical to the C2 position has the lowest energy barrier for the elimination of the HNO 3 and the transition state is better stabilized than any of the other transition states describing elimination.

  12. Pinning of thermal excitations at defects in artificial dipolar arrays: A theoretical investigation

    Energy Technology Data Exchange (ETDEWEB)

    Thonig, D., E-mail: danny.thonig@physics.uu.se [Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 21 Uppsala (Sweden); Henk, J. [Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06120 Halle (Saale) (Germany)

    2015-07-15

    In this theoretical investigation we address the effect of defects on thermal excitations in square-lattice dipolar arrays. The samples consist of nanomagnets, whose geometry is adopted from recent experiments [A. Farhan et al., Nat. Phys. 9 (2013) 375] [13] and allows for thermal activation at room temperature. Various types of defects, all of which may be produced by microstructuring techniques, are introduced into the systems. It turns out that excitations can efficiently be pinned at defects. Furthermore, it is possible to produce ferromagnetic strings of nanomagnets that connect a pair of defects; their lengths are closely related to the distance of the defects and the topology of the magnetic ground-state configuration. - Highlights: • We model various types of defects in square-lattice dipolar arrays. • We examine, especially, the correlation between the defects, all of which may be produced by microstructuring techniques. • Thermal excitations in square-lattice dipolar arrays can effectively be pinned at defects. • Ferromagnetic strings of nanomagnets can be produced by pairs of defects, where the length is closely related to the distance of the defects.

  13. Theoretical and experimental investigation of acoustic streaming in a porous material.

    Science.gov (United States)

    Poesio, Pietro; Ooms, Gijs; Schraven, Arthur; van der Bas, Fred

    2002-07-01

    An experimental and theoretical investigation of the influence of high-frequency acoustic waves on the flow of a liquid through a porous material has been made. Particular attention was paid to the phenomenon of acoustic streaming of the liquid in the porous material due to the damping of the acoustic waves. The experiments were performed on Berea sandstone cores. Two acoustic horns were used with frequencies of 20 and 40 kHz, and with maximum power output of 2 and 0.7 kW, respectively. A high external pressure was applied in order to avoid cavitation. A microphone was used to measure the damping of the waves in the porous material and also temperature and pressure measurements in the flowing liquid inside the cores were carried out. To model the acoustic streaming effect Darcy's law was extended with a source term representing the momentum transfer from the acoustic waves to the liquid. The model predictions for the pressure distribution inside the core under acoustic streaming conditions are in reasonable agreement with the experimental data.

  14. Rheological investigations on the theoretical predicted “Poisoning” effect in bidisperse ferrofluids

    Energy Technology Data Exchange (ETDEWEB)

    Siebert, E. [Chair of Magnetofluiddynamics, Measuring and Automation Technology, Technische Universität Dresden (Germany); Dupuis, V.; Neveu, S. [Sorbonne Universités, UPMC Univ Paris 06, UMR 8234, PHENIX, F-75005 Paris (France); CNRS, UMR 8234, PHENIX, F-75005 Paris (France); Odenbach, S., E-mail: stefan.odenbach@tu-dresden.de [Chair of Magnetofluiddynamics, Measuring and Automation Technology, Technische Universität Dresden (Germany)

    2015-01-15

    Interparticle interactions in ferrofluids especially the influence of small particles on the agglomeration behaviour of large particles were the topic of numerous theoretical predictions and simulations as well as of experimental investigations. In this context the “Poisoning” effect describes the decrease of the magnetoviscous effect in the presence of small particles in a bidisperse model fluid. In order to examine this effect rheological experiments have been carried out by means of a specially designed rheometer, which allows measurements under the influence of an applied magnetic field. We were able to synthesize ferrofluids with a narrow particle size distribution containing only small or large cobalt ferrite nanoparticles, which were mixed to receive various bidisperse fluid samples. With these fluids changes of the viscous behaviour in a magnetic field have been measured and compared according to their individual compositions. - Highlights: • Two ferrofluids containing either large or small particles were synthesized. • The “Poisoning” effect is not present in the observed fluid compositions. • The magnetoviscous effect increases with rising amount of small particles. • The usual shear thinning behaviour is suppressed by the presence of small particles. • The small particle influence parameter (SPIP) is introduced.

  15. Experimental and theoretical investigation of the drilling of alumina ceramic using Nd:YAG pulsed laser

    Science.gov (United States)

    Hanon, M. M.; Akman, E.; Genc Oztoprak, B.; Gunes, M.; Taha, Z. A.; Hajim, K. I.; Kacar, E.; Gundogdu, O.; Demir, A.

    2012-06-01

    Alumina ceramics have found wide range of applications from semiconductors, communication technologies, medical devices, automotive to aerospace industries. Processing of alumina ceramics is rather difficult due to its high degree of brittleness, hardness, low thermal diffusivity and conductivity. Rapid improvements in laser technologies in recent years make the laser among the most convenient processing tools for difficult-to-machine materials such as hardened metals, ceramics and composites. This is particularly evident as lasers have become an inexpensive and controllable alternative to conventional hole drilling methods. This paper reports theoretical and experimental results of drilling the alumina ceramic with thicknesses of 5 mm and 10.5 mm using milisecond pulsed Nd:YAG laser. Effects of the laser peak power, pulse duration, repetition rate and focal plane position have been determined using optical and Scanning Electron Microscopy (SEM) images taken from cross-sections of the drilled alumina ceramic samples. In addition to dimensional analysis of the samples, microstructural investigations have also been examined. It has been observed that, the depth of the crater can be controlled as a function of the peak power and the pulse duration for a single laser pulse application without any defect. Crater depth can be increased by increasing the number of laser pulses with some defects. In addition to experimental work, conditions have been simulated using ANYS FLUENT package providing results, which are in good agreement with the experimental results.

  16. Investigation into the temporal stability of aqueous standard solutions of psilocin and psilocybin using high performance liquid chromatography.

    Science.gov (United States)

    Anastos, N; Barnett, N W; Pfeffer, F M; Lewis, S W

    2006-01-01

    This paper reports an investigation into the temporal stability of aqueous solutions of psilocin and psilocybin reference drug standards over a period of fourteen days. This study was performed using high performance liquid chromatography utilising a (95:5% v/v) methanol: 10 mM ammonium formate, pH 3.5 mobile phase and absorption detection at 269 nm. It was found that the exclusion of light significantly prolonged the useful life of standards, with aqueous solutions of both psilocin and psilocybin being stable over a period of seven days.

  17. Theoretical investigation of isotope exchange reaction in tritium-contaminated mineral oil in vacuum pump

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Liang; Xie, Yun [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China); Du, Liang [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China); School of Radiation Medicine and Protection (SRMP), School for Radiological and Interdisciplinary Sciences (RAD-X), Suzhou 215000 (China); Li, Weiyi [School of Physics and Chemistry, Xihua University, Chengdu 610065 (China); Tan, Zhaoyi, E-mail: zhyitan@126.com [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China)

    2015-04-28

    Highlights: • This is the first theoretical investigation about T–H exchange in vacuum oil. • T–H isotope exchange is accomplished through two different change mechanisms. • Isotope exchange is selective, molecules with −OH and −COOH exchange more easily. • The methyl and methylene radicals in waste oil were observed by {sup 1}HNMR. - Abstract: The mechanism of the isotope exchange reaction between molecular tritium and several typical organic molecules in vacuum pump mineral oil has been investigated by density functional theory (DFT), and the reaction rates are determined by conventional transition state theory (TST). The tritium–hydrogen isotope exchange reaction can proceed with two different mechanisms, the direct T–H exchange mechanism and the hyrogenation–dehydrogenation exchange mechanism. In the direct exchange mechanism, the titrated product is obtained through one-step via a four-membered ring hydrogen migration transition state. In the hyrogenation–dehydrogenation exchange mechanism, the T–H exchange could be accomplished by the hydrogenation of the unsaturated bond with tritium followed by the dehydrogenation of HT. Isotope exchange between hydrogen and tritium is selective, and oil containing molecules with −OH and −COOH groups can more easily exchange hydrogen for tritium. For aldehydes and ketones, the ability of T–H isotope exchange can be determined by the hydrogenation of T{sub 2} or the dehydrogenation of HT. The molecules containing one type of hydrogen provide a single product, while the molecules containing different types of hydrogens provide competitive products. The rate constants are presented to quantitatively estimate the selectivity of the products.

  18. Theoretical and experimental investigation of plate screen mesh heat pipe solar collector

    International Nuclear Information System (INIS)

    Highlights: • Experimental and computer simulation are performed for wicked heat pipe solar collectors. • Outdoor tests are conducted to compare its performance at different period of the year. • Modest improvement of the collector is achievement by adding fins to the condenser region. • Mesh number of heat pipe porous structure is an important factor in collector design. • Water slightly outperform methanol for such design and operating conditions. - Abstract: Heat pipes are efficient heat transfer devices for solar hot water heating systems. However, the effective downward transfer of solar energy in an integrated heat pipe system provides increased design and implementation options. There is a lack of literature about flat plate wicked assisted heat pipe solar collector, especially with the presence of finned water-cooled condenser wicked heat pipes for solar energy applications. In this paper the consequence of incorporating fins arrays into the condenser region of screen mesh heat pipe solar collector is investigated. An experimental and a transient theoretical model are conducted to compare the performances of solar heating system at different period of the year. A good agreement is shown between the model and the experiment. Two working fluids are investigated (water and methanol) and results reveal that water slightly outperforms methanol with a collector instantaneous efficiency of nearly 60%. That modest improvement is achieved by adding fins to the condenser region of the heat pipes. Results show that the collector efficiency increase as the number of fins increases (upon certain number) and reveal that the mesh number is an important factor which affect the overall collector efficiency. An optimal heat pipe mesh number of 100 meshes/in. with two layers appears to be favorable in such collectors for their design and operating conditions

  19. Theoretical investigation of heave dynamics of an air cushion vehicle bag and finger skirt

    Science.gov (United States)

    Chung, Joon

    This thesis describes a theoretical investigation of the nonlinear and linear heave dynamics of an air cushion vehicle (ACV) equipped with a bag and finger skirt system with the purpose of understanding the skirt's effect on the vehicle heave dynamics. Throughout the course of this work, the pure heave motion of a two dimensional section of the skirt is investigated using several mathematical models. Both the nonlinear and linearized analyses include a detailed model of the skirt geometry, which is modelled as a combination of inelastic membranes and links. Air flow processes from the bag to the cushion and from the cushion to the atmosphere are assumed to be quasisteady, and the bag and cushion volumes are modelled as lumped pneumatic capacitances. The modulation of the escaping cushion air by skirt-ground contact is also included. The nonlinear simulations reveal that characteristically nonlinear dynamical phenomena such as period doubling and chaos can be expected to occur during the normal operation of ACVs. Furthermore, a configuration representative of a 37 tonne vehicle shows a resonance at frequencies in the range for which humans are most sensitive. Although these results thus show that some aspects of the bag and finger skirt heave dynamics can be highly nonlinear, they indicate that under certain circumstances, standard linear techniques can yield useful insights. Results from the linear analysis suggest that changes in skirt geometry cannot be used to radically modify the undesirable heave response of the bag and finger skirt, but reducing the skirt mass is quite effective. The pneumatic capacitance of the bag and cushion volume proves to be an important factor in the heave response. In particular, it contributes to heave instability. The air compressibility also affects heave response at high frequencies, with the effect becoming more prominent as the flow rate is reduced. The importance of unsteady fan effects on ACV dynamics is investigated by the

  20. Interactions between Antibiotics and Graphene-Based Materials in Water: A Comparative Experimental and Theoretical Investigation.

    Science.gov (United States)

    Zhang, Xuntong; Shen, Jiachun; Zhuo, Ning; Tian, Ziqi; Xu, Peiran; Yang, Zhen; Yang, Weiben

    2016-09-14

    Complex interactions between antibiotics and graphene-based materials determine both the adsorption performance of graphene-based materials and the transport behaviors of antibiotics in water. In this work, such interactions were investigated through adsorption experiments, instrumental analyses and theoretical DFT calculations. Three typical antibiotics (norfloxacin (NOR), sulfadiazine (SDZ) and tetracycline (TC)) and different graphene-based materials (divided into two groups: graphene oxides-based ones (GOs) and reduced GOs (RGOs)) were employed. Optimal adsorption pHs for NOR, SDZ, and TC are 6.2, 4.0, and 4.0, respectively. At corresponding optimal pHs, NOR favored RGOs (adsorption capability: ∼50 mg/g) while SDZ preferred GOs (∼17 mg/g); All adsorbents exhibited similar uptake of TC (∼70 mg/g). Similar amounts of edge carboxyls of both GOs and RGOs wielded electrostatic attraction with NOR and TC, but not with SDZ. According to DFT-calculated most-stable-conformations of antibiotics-adsorbents complexes, the intrinsic distinction between GOs and RGOs was the different amounts of sp(2) and sp(3) hybridization regions: π-π electron donor-acceptor effect of antibiotic-sp(2)/sp(3) and H-bonds of antibiotic-sp(3) coexisted. Binding energy (BE) of the former was larger for NOR; the latter interaction was stronger for SDZ; two species of TC at the optimal pH, i.e., TC(+) and TC(0), possessed larger BE with sp(3) and sp(2) regions, respectively. PMID:27548426

  1. Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

    Directory of Open Access Journals (Sweden)

    Osman I. Osman

    2014-06-01

    Full Text Available MP2, DFT and CCSD methods with 6-311++G** and aug-cc-pvdz basis sets have been used to probe the structural changes and relative energies of E-prop-2-ynylideneamine (I, Z-prop-2-ynylideneamine (II, prop-1,2-diene-1-imine (III and vinyl cyanide (IV. The energy near-equivalence and provenance of preference of isomers and tautomers were investigated by NBO calculations using HF and B3LYP methods with 6-311++G** and aug-cc-pvdz basis sets. All substrates have Cs symmetry. The optimized geometries were found to be mainly theoretical method dependent. All elected levels of theory have computed I/II total energy of isomerization (ΔE of 1.707 to 3.707 kJ/mol in favour of II at 298.15 K. MP2 and CCSD methods have indicated clearly the preference of II over III; while the B3LYP functional predicted nearly similar total energies. All tested levels of theory yielded a global II/IV tautomerization total energy (ΔE of 137.3–148.4 kJ/mol in support of IV at 298.15 K. The negative values of ΔS indicated that IV is favoured at low temperature. At high temperature, a reverse tautomerization becomes spontaneous and II is preferred. The existence of II in space was debated through the interpretation and analysis of the thermodynamic and kinetic studies of this tautomerization reaction and the presence of similar compounds in the Interstellar Medium (ISM.

  2. Experimental and theoretical investigations of the adhesion time of Penicillium spores to cedar wood surface

    Energy Technology Data Exchange (ETDEWEB)

    Soumya, Elabed [Laboratoire de Biotechnologie Microbienne, Faculté des Sciences et Techniques de Fès-Saïs (Morocco); Université Sidi Mohamed Ben Abdellah, Centre Universitaire Régional d' Interface-Fès (Morocco); Saad, Ibnsouda Koraichi, E-mail: ibnsouda@hotmail.com [Laboratoire de Biotechnologie Microbienne, Faculté des Sciences et Techniques de Fès-Saïs (Morocco); Université Sidi Mohamed Ben Abdellah, Centre Universitaire Régional d' Interface-Fès (Morocco); Abdellah, Houari [Laboratoire de Biotechnologie Microbienne, Faculté des Sciences et Techniques de Fès-Saïs (Morocco); Hassan, Latrache [Laboratoire de Valorisation et de Sécurité des Produits Agroalimentaires, Faculté des Sciences et Techniques de Beni Mellal (Morocco)

    2013-04-01

    In this study, the adhesion of 4 Penicillium strains (Penicillium granulatum, Penicillium crustosum, Penicillium commune and Penicillium chrysogenum) on cedar wood was examined qualitatively and quantitatively by using the extended DLVO (XDLVO) approach and the environmental scanning electronic microscopy (ESEM) technique. A comparison between the XDLVO theories and the ESEM technique was also investigated. The adhesion tests revealed that P. chrysogenum was not able to adhere on the cedar wood substrata, as predicted by the XDLVO approach. We have also found by ESEM that the three Penicillium strains (P. granulatum, P. crustosum, P. commune) adhered on wood, as not predicted theoretically. Moreover, the time of adhesion (3 h and 24 h) was used not only to compare the capacity of adhesion according to contact time but also to explain the discrepancies between the XDLVO approach prediction and the adhesion experiments. A positive relationship between the XDLVO approach and adhesion experiments has been observed after 3 h of adhesion. In contrast, a contradiction between the XDLVO predictions and the adhesion test results has been noted after 24 h of adhesion of Penicillium strains to the wood surface. Highlights: ► Calculation of free energy of adhesion to cedar wood of Penicillium by XDLVO approach ► Adhesion is not favorable for all Penicillium spores–cedar wood combinations. ► Adhesion tests demonstrated the ability of Penicillium spores to adhere to cedar wood. ► XDLVO approach correlated well with the results obtained after 3 h of adhesion. ► Discrepancy between XDLVO predictions and experimental observations at 24 h of adhesion.

  3. PUBLISHER'S NOTE: Microfabrication by localized electrochemical deposition: experimental investigation and theoretical modelling

    Science.gov (United States)

    Said, R. A.

    2004-07-01

    During 2003, Dr R A Said published essentially duplicate versions of a paper in two archival journals: Nanotechnology and the Journal of The Electrochemical Society. The papers in question were: `Microfabrication by localized electrochemical deposition: experimental investigation and theoretical modelling' (2003 Nanotechnology 14 523) and `Shape formation of microstructures fabricated by localized electrochemical deposition' (2003 J. Electrochem. Soc. 150 C549). The two papers were submitted, revised, and published at essentially the same time. The papers used the same figures and neither paper referenced the other. Nanotechnology requires a signed copyright-transfer form assigning copyright in articles published to Institute of Physics Publishing, and the Journal of The Electrochemical Society requires the same for The Electrochemical Society. It is a tradition of long standing, stated in the information for contributors, that submission implies that the work has not been submitted, copyrighted, or accepted for publication elsewhere. Hence, duplicate publication not only raises legal questions and represents a serious breach of scientific ethics, but also leads to an unnecessary imposition on readers', referees', and editors' time. We regard this infraction as a serious matter. An apology from the author for this grave error is printed below. Author's apology I have mistakenly published similar results in two manuscripts in Nanotechnology and in the Journal of The Electrochemical Society, as stated above. I am responsible for this error. I agree with the Editors that such a practice should not have occurred, and I would like to sincerely apologize to Nanotechnology and the Journal of The Electrochemical Society, their publishers, and their readers for this matter. I will take actions in the future to prevent the occurrence of similar incidents. R A Said

  4. Rheological behaviors of the fresh SFRCC extrudate: Experimental, theoretical and numerical investigations

    Science.gov (United States)

    Zhou, Xiangming

    Short fiber reinforced cementitious composites (SFRCC) manufactured by the extrusion technique exhibit significant improvements in physical, mechanical and durable properties as compared with the fiber-reinforced cementitious composites made by traditional manufacturing techniques. In the present study, first, various promising rheology and plasticity methods, including ram extrusion, orifice extrusion, capillary extrusion and upsetting, have been examined to investigate constitutive characteristics of the fresh SFRCC pastes for extrusion. In these experimental works, the traditional ram extrusion and orifice extrusion theories have been further developed and the capillary extrusion theory has been modified by taking the rate and the slip effects. The upsetting theory has been corrected to include the effects of boundary friction and strain rate. It has been found that the fresh SFRCC pastes show pseudo-plasticity and significant strain rate hardening behavior. Only by combing rheology and plasticity methods could it give a full description of the constitutive behavior of such pastes. Second, based on experimental and theoretical investigations, an elasto-viscoplastic constitutive model has been proposed for the fresh SFRCC paste, which considers the von Mises yield criterion, the associated flow rule and nonlinear isotropic strain rate-hardening. The model is formulated by introducing a strain rate-dependent yield function. The associated material parameters in the proposed constitutive model could be identified from material tests without the help of numerical methods. These parameters have been determined for the fresh SFRCC paste for extrusion in this study. Third, the proposed elasto-viscoplasticy constitutive model has been formulated in a computational form and implemented into the explicit finite element code ANSYS/LS-DYNA for simulation purposes. Various forming processes of the fresh SFRCC pastes, including upsetting and ram extrusion, have been simulated

  5. Applying 'Sequential Windowed Acquisition of All Theoretical Fragment Ion Mass Spectra' (SWATH) for systematic toxicological analysis with liquid chromatography-high-resolution tandem mass spectrometry.

    Science.gov (United States)

    Arnhard, Kathrin; Gottschall, Anna; Pitterl, Florian; Oberacher, Herbert

    2015-01-01

    Liquid chromatography-tandem mass spectrometry (LC-MS/MS) has become an indispensable analytical technique in clinical and forensic toxicology for detection and identification of potentially toxic or harmful compounds. Particularly, non-target LC-MS/MS assays enable extensive and universal screening requested in systematic toxicological analysis. An integral part of the identification process is the generation of information-rich product ion spectra which can be searched against libraries of reference mass spectra. Usually, 'data-dependent acquisition' (DDA) strategies are applied for automated data acquisition. In this study, the 'data-independent acquisition' (DIA) method 'Sequential Windowed Acquisition of All Theoretical Fragment Ion Mass Spectra' (SWATH) was combined with LC-MS/MS on a quadrupole-quadrupole-time-of-flight (QqTOF) instrument for acquiring informative high-resolution tandem mass spectra. SWATH performs data-independent fragmentation of all precursor ions entering the mass spectrometer in 21m/z isolation windows. The whole m/z range of interest is covered by continuous stepping of the isolation window. This allows numerous repeat analyses of each window during the elution of a single chromatographic peak and results in a complete fragment ion map of the sample. Compounds and samples typically encountered in forensic casework were used to assess performance characteristics of LC-MS/MS with SWATH. Our experiments clearly revealed that SWATH is a sensitive and specific identification technique. SWATH is capable of identifying more compounds at lower concentration levels than DDA does. The dynamic range of SWATH was estimated to be three orders of magnitude. Furthermore, the >600,000 SWATH spectra matched led to only 408 incorrect calls (false positive rate = 0.06 %). Deconvolution of generated ion maps was found to be essential for unravelling the full identification power of LC-MS/MS with SWATH. With the available software, however, only semi

  6. A numerical investigation into the solids phase chromatography using a combined continuous and discrete approach

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Solids phase chromatography for particle classification is based on different retention times of particles with different properties when they are elutriated through a confined geometry.This work aims at a fundamental understanding of such a technology by using the combined continuous and discrete method.A packed bed is employed as the model confined geometry.The numerical method is compared first with experimental observations,followed by a parametric analysis of the effects on the flow hydrodynamics and solids behaviour of various parameters including the number of injected particles,the superficial gas velocity,the contact stiffness and the diameter ratio of the packed column to the packed particles.The results show that the modelling captures some important features of the flow of an injected pulse of fine particles in a packed bed. An increase in the number of injected particles or the superficial gas velocity reduces the retention time,whereas the contact stiffness does not show much effect over the range of 5×102 to5×104 N/m.It is also found that the effect on the retention time of the diameter ratio of the packed column to the packed particles seems complex showing a non-monotonous dependence.

  7. The impact on CT dose of the variability in tube current modulation technology: a theoretical investigation

    Science.gov (United States)

    Li, Xiang; Segars, W. Paul; Samei, Ehsan

    2014-08-01

    Body CT scans are routinely performed using tube-current-modulation (TCM) technology. There is notable variability across CT manufacturers in terms of how TCM technology is implemented. Some manufacturers aim to provide uniform image noise across body regions and patient sizes, whereas others aim to provide lower noise for smaller patients. The purpose of this study was to conduct a theoretical investigation to understand how manufacturer-dependent TCM scheme affects organ dose, and to develop a generic approach for assessing organ dose across TCM schemes. The adult reference female extended cardiac-torso (XCAT) phantom was used for this study. A ray-tracing method was developed to calculate the attenuation of the phantom for a given projection angle based on phantom anatomy, CT system geometry, x-ray energy spectrum, and bowtie filter filtration. The tube current (mA) for a given projection angle was then calculated as a log-linear function of the attenuation along that projection. The slope of this function, termed modulation control strength, α, was varied from 0 to 1 to emulate the variability in TCM technology. Using a validated Monte Carlo program, organ dose was simulated for five α values (α = 0, 0.25, 0.5, 0.75, and 1) in the absence and presence of a realistic system mA limit. Organ dose was further normalized by volume-weighted CT dose index (CTDIvol) to obtain conversion factors (h factors) that are relatively independent of system specifics and scan parameters. For both chest and abdomen-pelvis scans and for 24 radiosensitive organs, organ dose conversion factors varied with α, following second-order polynomial equations. This result suggested the need for α-specific organ dose conversion factors (i.e., conversion factors specific to the modulation scheme used). On the other hand, across the full range of α values, organ dose in a TCM scan could be derived from the conversion factors established for a fixed-mA scan (hFIXED). This was possible by

  8. Investigation of acoustic gravity waves created by anomalous heat sources: experiments and theoretical analysis

    International Nuclear Information System (INIS)

    We have been investigating high-power radio wave-induced acoustic gravity waves (AGWs) at Gakona, Alaska, using the High-frequency Active Aurora Research Program (HAARP) heating facility (i.e. HF heater) and extensive diagnostic instruments. This work was aimed at performing a controlled study of the space plasma turbulence triggered by the AGWs originating from anomalous heat sources, as observed in our earlier experiments at Arecibo, Puerto Rico (Pradipta 2007 MS Thesis MIT Press, Cambridge, MA). The HF heater operated in continuous wave (CW) O-mode can heat ionospheric plasmas effectively to yield a depleted magnetic flux tube as rising plasma bubbles (Lee et al 1998 Geophys. Res. Lett. 25 579). Two processes are responsible for the depletion of the magnetic flux tube: (i) thermal expansion and (ii) chemical reactions caused by heated ions. The depleted plasmas create large density gradients that can augment spread F processes via generalized Rayleigh–Taylor instabilities (Lee et al 1999 Geophys. Res. Lett. 26 37). It is thus expected that the temperature of neutral particles in the heated ionospheric region can be increased. Such a heat source in the neutral atmosphere may potentially generate AGWs in the form of traveling ionospheric plasma disturbances (TIPDs). We should point out that these TIPDs have features distinctively different from electric and magnetic field (ExB) drifts of HF wave-induced large-scale non-propagating plasma structures. Moreover, it was noted in our recent study of naturally occurring AGW-induced TIDs that only large-scale AGWs can propagate upward to reach higher altitudes. Thus, in our Gakona experiments we select optimum heating schemes for HF wave-induced AGWs that can be distinguished from the naturally occurring ones. The generation and propagation of AGWs are monitored by MUIR (Modular Ultra high-frequency Ionospheric Radar), Digisonde and GPS/low-earth-orbit satellites. Our theoretical and experimental studies have shown

  9. Investigation of acoustic gravity waves created by anomalous heat sources: experiments and theoretical analysis

    Science.gov (United States)

    Pradipta, R.; Lee, M. C.

    2013-07-01

    We have been investigating high-power radio wave-induced acoustic gravity waves (AGWs) at Gakona, Alaska, using the High-frequency Active Aurora Research Program (HAARP) heating facility (i.e. HF heater) and extensive diagnostic instruments. This work was aimed at performing a controlled study of the space plasma turbulence triggered by the AGWs originating from anomalous heat sources, as observed in our earlier experiments at Arecibo, Puerto Rico (Pradipta 2007 MS Thesis MIT Press, Cambridge, MA). The HF heater operated in continuous wave (CW) O-mode can heat ionospheric plasmas effectively to yield a depleted magnetic flux tube as rising plasma bubbles (Lee et al 1998 Geophys. Res. Lett. 25 579). Two processes are responsible for the depletion of the magnetic flux tube: (i) thermal expansion and (ii) chemical reactions caused by heated ions. The depleted plasmas create large density gradients that can augment spread F processes via generalized Rayleigh-Taylor instabilities (Lee et al 1999 Geophys. Res. Lett. 26 37). It is thus expected that the temperature of neutral particles in the heated ionospheric region can be increased. Such a heat source in the neutral atmosphere may potentially generate AGWs in the form of traveling ionospheric plasma disturbances (TIPDs). We should point out that these TIPDs have features distinctively different from electric and magnetic field (ExB) drifts of HF wave-induced large-scale non-propagating plasma structures. Moreover, it was noted in our recent study of naturally occurring AGW-induced TIDs that only large-scale AGWs can propagate upward to reach higher altitudes. Thus, in our Gakona experiments we select optimum heating schemes for HF wave-induced AGWs that can be distinguished from the naturally occurring ones. The generation and propagation of AGWs are monitored by MUIR (Modular Ultra high-frequency Ionospheric Radar), Digisonde and GPS/low-earth-orbit satellites. Our theoretical and experimental studies have shown that

  10. THEORETICAL AND EXPERIMENTAL INVESTIGATIONS OF ENTRAINED AND TRANSPORTED CHARACTERISTICS OF SUBMERGED JET

    Institute of Scientific and Technical Information of China (English)

    DONG Zhi-yong; WU Chi-gong; YANG YONG-quan

    2004-01-01

    This paper presents entrainment mechanism,and transported and diffusion characteristics at the point of entry of submerged jet. The profiles of both velocity and concentration within the air-water mixing layer were theoretically deduced. And the comparisons between theoretical values and measured data were made. Results show that the velocity profile within the air-water mixing layer exhibits a form of error function. The concentrations of air entrainment in the internal and external regions of air-water mixing layer correspond to Gaussian distribution.

  11. ORAL ISSUE OF THE JOURNAL "USPEKHI FIZICHESKIKH NAUK": Theoretical investigations of the ferroelectric transition

    Science.gov (United States)

    Maksimov, Evgenii G.

    2009-06-01

    The paper presents a historical review of theoretical concepts regarding the nature of the ferroelectric transition in crystals with a perovskite structure. We discuss Ginzburg's phenomenological theory, including the idea of the soft phonon mode as a reason for the ferroelectric transition. The role played by the dipole-dipole interaction in softening the optical phonon mode is considered in the framework of the theory of lattice dynamics. The experimental data and theoretical results are presented that prove that the ferroelectric transition in perovskite crystals is due to the soft mode and is a displacement-type transition.

  12. Investigation of olopatadine hydrochloride under stress conditions by hydrophilic interaction liquid chromatography

    Directory of Open Access Journals (Sweden)

    Maksić Jelena Đ.

    2016-01-01

    Full Text Available The purpose of the present research was to conduct stress degradation studies on the olopatadine hydrochloride, an antiallergic drug, using the hydrophilic interaction liquid chromatography (HILIC. HILIC requires the utilization of polar and moderately polar stationary phases and aqueous-organic mobile phase usually containing more than 70% of organic solvent. In this study, olopatadine hydrochloride was subjected to acid and base hydrolysis, oxidation and termolytic degradation in order to estimate its stability under different stress conditions recommended by ICHQ1A (R2 guideline. Degree of degradation was followed by HILIC method. The chromatographic conditions were: column Betasil Cyano (100 mm × 4.6 mm, 5 mm particle size, mobile phase consisted of acetonitrile and ammonium acetate 5 mM (pH adjusted to 4.50 in ratio 85:15 V/V, flow rate was 1 mL min-1, column temperature was set at 30°C and detection was performed at 257 nm. Results obtained for stress studies indicated that olopatadine hydrochloride underwent transformation under acidic and oxidative (30% w/v hydrogen peroxyde conditions showing high degree of degradation. Furthermore, it was found that olopatadine hydrochloride is relatively stable when exposed to thermal (60°C and basic (1 M NaOH conditions. Therewith, kinetics of degradation reaction was determined with an aim to define the corresponding reaction rate constants and half-lives. Firstly, the order of the reaction was evaluated experimentally using the integral method. Based on the calculated values of the correlation coefficients, it was shown that the acidic, basic and oxidative degradation are the second-order reaction. High stability under basic conditions was achieved on the basis of the great degradation half-life values. Also, it has been verified that acidic degradation is the fastest reaction. [Projekat Ministarstva nauke Republike Srbije, br. 172052

  13. Theoretical investigation of the phonon-polariton mode in Czochralski-grown piezoelectric superlattice

    Science.gov (United States)

    Bai, Wen-Chao; Lan, Zhong-Jian; Zhang, Han-Zhuang; Zhang, Han; Jiang, Li

    2016-09-01

    The properties of phonon-polaritons in Czochralski-grown piezoelectric superlattice (CPSL), are studied theoretically. We propose the phonon-polariton mode of CPSL. The mechanism for polariton coupling is analyzed. We discuss the factors that influence the properties of the phonon-polariton. Some potential applications are also discussed.

  14. Ultrafast Gain Dynamics in Quantum Dot Amplifiers: Theoretical Analysis and Experimental Investigations

    DEFF Research Database (Denmark)

    Poel, Mike van der; Gehrig, Edeltraud; Hess, Ortwin;

    2005-01-01

    Ultrafast gain dynamics in an optical amplifier with an active layer of self-organized quantum dots (QDs) emitting near 1.3$muhbox m$is characterized experimentally in a pump-probe experiment and modeled theoretically on the basis of QD Maxwell–Bloch equations. Experiment and theory are in good...

  15. Theoretical and experimental investigation of a waveguide CO2 laser with radio-frequency excitation

    NARCIS (Netherlands)

    Ilukhin, B.I.; Udalov, Yu.B.; Kochetov, I.V.; Ochkin, V.N.; Heeman-Ilieva, M.B.; Peters, P.J.M.; Witteman, W.J.

    1996-01-01

    A comprehensive experimental and theoretical study of the optimization of a continuous-wave radiofrequency (rf) excited CO2 waveguide laser is presented. The numerical simulation includes the modelling of the gas-discharge plasma parameters like the plasma impedance and energy deposition, the laser

  16. First-Year Biology Students' Understandings of Meiosis: An Investigation Using a Structural Theoretical Framework

    Science.gov (United States)

    Quinn, Frances; Pegg, John; Panizzon, Debra

    2009-01-01

    Meiosis is a biological concept that is both complex and important for students to learn. This study aims to explore first-year biology students' explanations of the process of meiosis, using an explicit theoretical framework provided by the Structure of the Observed Learning Outcome (SOLO) model. The research was based on responses of 334…

  17. THEORETICAL INVESTIGATIONS OF DEFORMATION MODE OF THE INTERMEDIATE HIGH VOLTAGE SUPPORTS UNDER THE ACTION OF LOADS FROM THE BROKEN WIRES

    Directory of Open Access Journals (Sweden)

    Игорь Михайлович Гаранжа

    2016-05-01

    Full Text Available We have completed some theoretical investigations of deformation mode of lattice intermediate supports with suspended insulating garlands with further experimental verification of the results. The necessity of accounting the dynamic component of the emergency load for the design, review and reconstruction of overhead power lines has been substantiated.

  18. Theoretical investigation of formation of impurity bipolaronic states in covalent semiconductors and high temperature superconductors

    CERN Document Server

    Yavidov, B Y

    2001-01-01

    superconducting properties of doped HTSC compounds have been accounted for with framework of lattice and impurity bipolarons concepts. The theoretical results obtained are in satisfactory agreement with experiment. A theory has been developed of carrier localization around an impurity which takes account of correlation effect between carriers, short- and long range interaction in 'carrier-impurity-lattice' system within the framework of the continuum model in the adiabatic approximation. Possibility of impurity (bi)polaron formation in covalent semiconductors (Si) and high temperature superconductors (HTSC) (La sub 2 sub - sub x Sr sub x Cu sub 4) has been studied theoretically. The impurity bi polaron formation has been analyzed by two scenarios: paring and sequential localization of carriers in the vicinity of impurity atom. It is shown that the impurity bi polaron of large radius does not form in Si while its formation is possible in crystals with x<0.186, where x is the ratio of high frequency dielectr...

  19. Theoretical and experimental investigation of optical absorption anisotropy in β-Ga2O3

    Science.gov (United States)

    Ricci, F.; Boschi, F.; Baraldi, A.; Filippetti, A.; Higashiwaki, M.; Kuramata, A.; Fiorentini, V.; Fornari, R.

    2016-06-01

    The question of optical bandgap anisotropy in the monoclinic semiconductor β-Ga2O3 was revisited by combining accurate optical absorption measurements with theoretical analysis, performed using different advanced computation methods. As expected, the bandgap edge of bulk β-Ga2O3 was found to be a function of light polarization and crystal orientation, with the lowest onset occurring at polarization in the ac crystal plane around 4.5-4.6 eV polarization along b unambiguously shifts the onset up by 0.2 eV. The theoretical analysis clearly indicates that the shift in the b onset is due to a suppression of the transition matrix elements of the three top valence bands at Γ point.

  20. Applying 'Sequential Windowed Acquisition of All Theoretical Fragment Ion Mass Spectra' (SWATH) for systematic toxicological analysis with liquid chromatography-high-resolution tandem mass spectrometry.

    Science.gov (United States)

    Arnhard, Kathrin; Gottschall, Anna; Pitterl, Florian; Oberacher, Herbert

    2015-01-01

    Liquid chromatography-tandem mass spectrometry (LC-MS/MS) has become an indispensable analytical technique in clinical and forensic toxicology for detection and identification of potentially toxic or harmful compounds. Particularly, non-target LC-MS/MS assays enable extensive and universal screening requested in systematic toxicological analysis. An integral part of the identification process is the generation of information-rich product ion spectra which can be searched against libraries of reference mass spectra. Usually, 'data-dependent acquisition' (DDA) strategies are applied for automated data acquisition. In this study, the 'data-independent acquisition' (DIA) method 'Sequential Windowed Acquisition of All Theoretical Fragment Ion Mass Spectra' (SWATH) was combined with LC-MS/MS on a quadrupole-quadrupole-time-of-flight (QqTOF) instrument for acquiring informative high-resolution tandem mass spectra. SWATH performs data-independent fragmentation of all precursor ions entering the mass spectrometer in 21m/z isolation windows. The whole m/z range of interest is covered by continuous stepping of the isolation window. This allows numerous repeat analyses of each window during the elution of a single chromatographic peak and results in a complete fragment ion map of the sample. Compounds and samples typically encountered in forensic casework were used to assess performance characteristics of LC-MS/MS with SWATH. Our experiments clearly revealed that SWATH is a sensitive and specific identification technique. SWATH is capable of identifying more compounds at lower concentration levels than DDA does. The dynamic range of SWATH was estimated to be three orders of magnitude. Furthermore, the >600,000 SWATH spectra matched led to only 408 incorrect calls (false positive rate = 0.06 %). Deconvolution of generated ion maps was found to be essential for unravelling the full identification power of LC-MS/MS with SWATH. With the available software, however, only semi

  1. Experimental and theoretical investigations on magnetic and related properties of ErRuSi

    OpenAIRE

    Gupta, Sachin; Das, A; Suresh, K. G.; Hoser, A.; Knyazev, Yu. V.; Kuz'min, Yu. I.; Lukoyanov, A. V.

    2014-01-01

    We report experimental and theoretical studies of magnetic and related properties of ErRuSi compound. Various experimental techniques such as neutron diffraction, magnetization, magneto-thermal, magneto-transport, optical have been used to study the compound. Neutron diffraction shows ferromagnetic ordering at low temperatures with moments aligned in ab plane. Neutron diffraction and magnetization data show reduction in magnetic moment, which may be due to crystalline electric field effects a...

  2. Emotion felt by the listener and expressed by the music: a literature review and theoretical investigation

    OpenAIRE

    Emery eSchubert

    2013-01-01

    In his seminal paper, Gabrielsson (2002) distinguishes between emotion felt by the listener, here: ‘internal locus of emotion’ (IL), and the emotion the music is expressing, here: 'external locus emotion' (EL). This paper tabulates 16 such publications published in the decade 2003-2012 consisting of 19 studies/experiments and provides some theoretical perspectives. The key findings were that (1) IL ratings was frequently rated statistically the same or lower than the corresponding EL...

  3. Effective public policy which can reduce gender discrimination in the agricultural labour market: A theoretical investigation

    OpenAIRE

    Kundu, AMIT

    2013-01-01

    Wage and employment differences between male and female agricultural labourers in the under developed countries including India is not new. With the help of a simple theoretical model it is here proved that public policy like implementation of National Rural Employment Guarantee Scheme (NREGS) in the rural areas can reduce wage discrimination but fails to reduce employment discrimination in the agricultural labour market. It is also proved that implementation of NREGS not only reduces profita...

  4. Does Government Sponsored Advertising Increase Social Welfare? A Theoretical and Empirical Investigation

    OpenAIRE

    Carpio, Carlos E.; Isengildina-Massa, Olga

    2013-01-01

    The main objective of this study was to analyze the effect of advertising on social welfare in a perfectly competitive market where the level of advertising is chosen by a social planner. The theoretical model revealed that social planner sponsored advertising that increases the equilibrium price of the advertised good can increase society’s welfare if the effect of advertising in consumers’ utility is higher than the consumer welfare reducing price effect (producer welfare is increased by th...

  5. Theoretical analysis and experimental investigation of valveless piezoelectric pump with unsymmetrical ridges

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jianhui; LU Jizhuang; XIA Qixiao; LI Hong

    2007-01-01

    A novel valveless piezoelectric pump with unsymmetrical ridges is presented at first. It ingeniously uti- lizes the inner space of its chamber by developing its chamber bottom into unsymmetrical ridges along the direction of the inlet and outlet of the pump. Hence, a series of cuneiform channels are asymmetrically and alternately formed between the unsymmetrical ridges and the piezoelectric vibrator, which enables the pump to form a one-way flow instead of the func- tion of the traditional diffuse or nozzle elements fitted outside the chamber. Then, by analyzing the vibration of the piezo- electric vibrator, the vibration deformation function and the equation of volume change are established. Meanwhile, the theoretical equation of the pump flow rate is established. Finally, a real valveless piezoelectric pump with unsymmetri- cal ridges is manufactured, and the flow rate of the pump is measured through experiments. It is proved that the theory is rational and correct by comparing the experimental flow rate and the theoretical flow rate. In addition, for calculating the theoretical flow rate, the positive and converse flow resis- tance coefficients of unsymmetrical ridges are measured through experiments, when one slope angle of the unsym- metrical ridges is 90° and another is changing from 20° to 60°, respectively.

  6. Investigation of the interfacial tension of complex coacervates using field-theoretic simulations

    Science.gov (United States)

    Riggleman, Robert A.; Kumar, Rajeev; Fredrickson, Glenn H.

    2012-01-01

    Complex coacervation, a liquid-liquid phase separation that occurs when two oppositely charged polyelectrolytes are mixed in a solution, has the potential to be exploited for many emerging applications including wet adhesives and drug delivery vehicles. The ultra-low interfacial tension of coacervate systems against water is critical for such applications, and it would be advantageous if molecular models could be used to characterize how various system properties (e.g., salt concentration) affect the interfacial tension. In this article we use field-theoretic simulations to characterize the interfacial tension between a complex coacervate and its supernatant. After demonstrating that our model is free of ultraviolet divergences (calculated properties converge as the collocation grid is refined), we develop two methods for calculating the interfacial tension from field-theoretic simulations. One method relies on the mechanical interpretation of the interfacial tension as the interfacial pressure, and the second method estimates the change in free energy as the area between the two phases is changed. These are the first calculations of the interfacial tension from full field-theoretic simulation of which we are aware, and both the magnitude and scaling behaviors of our calculated interfacial tension agree with recent experiments.

  7. Investigation of the interfacial tension of complex coacervates using field-theoretic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Rajeev [ORNL

    2012-01-01

    Complex coacervation, a liquid-liquid phase separation that occurs when two oppositely charged polyelectrolytes are mixed in a solution, has the potential to be exploited for many emerging applications including wet adhesives and drug delivery vehicles. The ultra-low interfacial tension of coacervate systems against water is critical for such applications, and it would be advantageous if molecular models could be used to characterize how various system properties (e.g., salt concentration) affect the interfacial tension. In this article we use field-theoretic simulations to characterize the interfacial tension between a complex coacervate and its supernatant. After demonstrating that our model is free of ultraviolet divergences (calculated properties converge as the collocation grid is refined), we develop two methods for calculating the interfacial tension from field-theoretic simulations. One method relies on the mechanical interpretation of the interfacial tension as the interfacial pressure, and the second method estimates the change in free energy as the area between the two phases is changed. These are the first calculations of the interfacial tension from full field theoretic simulation of which we are aware, and both the magnitude and scaling behaviors of our calculated interfacial tension agree with recent experiments.

  8. Theoretical and experimental investigation of carnosine and its oxygenated adducts. The reaction with the nickel ion

    Science.gov (United States)

    Pavlos, Dimitrios; Petropouleas, Panayiotis; Hatzipanayioti, Despina

    2015-11-01

    DFT theoretical calculations at B3LYP/TZVP or LANL2DZ level of theory, for neutral, zwitterions, protonated and anionic carnosine, were performed. Energies, the structural and spectroscopic parameters were calculated in the gas phase and aqueous medium. Additional H-bonds stabilize the ionized forms of carnosine, creating "nests" into which metal ions or bio-molecules may be sheltered. Based on Fukui functions, the reactivity of the abovementioned forms of carnosine, with 1O2, may lead to oxygenated species. The theoretical spectroscopic parameters have been correlated to our experimental results. The effect of H2O2 and the electrochemistry of aqueous carnosine solutions were examined. Theoretical models containing Ni(II), carnosine and water were constructed. In the isolated mauve solid, formulated [Ni(carn)2(H2O)5], the COOsbnd , Nπ and/or NH2 were bonded. When H2O2 was added, the imidazole NMR signals disappeared. A redox couple clearly indicates one electron process, the electron coming from either the oxidation of imidazole ring or the nickel(II)/Ni(III) couple.

  9. Gas chromatography

    Science.gov (United States)

    Guiochon, Georges; Guillemin, Claude L.

    1990-11-01

    Gas chromatography is a powerful separation technique for gas and vapor mixtures. Combining separation and on-line detection permits accurate quantitative analysis of complex mixtures, including traces of compounds down to parts per trillions in some particular cases. The importance of gas chromatography in quality control and process control in the chemical and drug industry, in environmental pollution investigations and in clinical analysis is critical. The principles of the technique are discussed, the main components of a gas chromatograph are described and some idea of the importance of the applications is given.

  10. Experimental and theoretical investigations of non-Newtonian electro-osmotic driven flow in rectangular microchannels.

    Science.gov (United States)

    Huang, Yi; Chen, Juzheng; Wong, TeckNeng; Liow, Jong-Leng

    2016-07-20

    With the development of microfluidics, electro-osmotic (EO) driven flow has gained intense research interest as a result of its unique flow profile and the corresponding benefits in its application in the transportation of sensitive samples. Sensitive samples, such as DNA, are incapable of enduring strong flow shear induced by conventional hydrodynamic driven methods. EO driven flow is thus a niche area. However, even though there are a few research studies focusing on bio-fluidic samples related to EO driven flow, the majority of them are merely theoretical modeling without solid evidence from experiments due to the inherent complex rheological behavior of the bio-fluids. Challenges occur when the EO driven mechanism meets with complex rheology; vital questions such as can the zeta potential still be assumed to be constant when dealing with fluids with complex rheology? and "Does the shear thinning effect enhance electro-osmotic driven flow?" need to be answered. We conducted experiments using current monitoring and microscopy fluorescence methods, and developed a theoretical model by coupling a generalized Smoluchowski approach with the power-law constitutive model. We calculated the zeta potential and compared the experimental results with modeling to answer the questions. The results show a reduction of zeta potential in the presence of PEO aqueous solutions. A constant zeta potential is also indicated by varying the PEO concentration and the electric field strength.The shear thinning effect is also addressed via experimental data and theoretical calculations. The results show a promising enhancement of the EO driven velocity due to the shear thinning effect. PMID:27381295

  11. Experimental investigation of liquid chromatography columns by means of computed tomography

    DEFF Research Database (Denmark)

    Astrath, D.U.; Lottes, F.; Vu, Duc Thuong;

    2007-01-01

    The efficiency of packed chromatographic columns was investigated experimentally by means of computed tomography (CT) techniques. The measurements were carried out by monitoring tracer fronts in situ inside the chromatographic columns. The experimental results were fitted using the equilibrium...... dispersive model (EDM) and varying the so called apparent axial dispersion coefficient. The additivity of the first and second central moments was exploited to estimate column efficiency in different regions of the column. The results showed that the columns under investigation offered a higher column...... efficiency in the centre compared to the wall region. Furthermore the void fraction in the vicinity of the walls was lower than that in the column core. For this reason the bands were conveyed faster in the central region of the column where the permeability was higher. This result is in good agreement...

  12. Actinyl electronic structure investigation using a combined theoretical and experimental approach

    Energy Technology Data Exchange (ETDEWEB)

    Hilaire, S.; Guillaumont, D.; Gutierrez, F.; Wastin, F.; Colineau, E.; Gouder, T.; Berthet, JC.; Meyer, D.; Simoni, E

    2004-07-01

    Early actinides (U, Np, Pu, Am) show a particular linear bond actinyl type structure in higher oxidation state. The multiple bond nature of this chemical pattern contributes to a drastic diminution of the charge at the metallic core inducing a strong stabilisation of these high oxidation states. The potential participation of the early actinide 5f orbitals in the valence molecular shell is supposed to be one of the most important engines of this chemical specificity. In order to progress in the comprehension of this behaviour, a study of the electronic and the geometric structure of some actinyl complexes with different electronic configuration is undertaken using theoretical and experimental approaches. (authors)

  13. Theoretical investigation on structural and electronic properties of PdO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Viswanathan, E.; Sundareswari, M., E-mail: sund-uday@yahoo.co.in, E-mail: sundare65@gmail.com; Jayalakshmi, D. S.; Manjula, M. [Department of Physics, Sathyabama University, Jeppiaar Nagar, OMR, Chennai-600119 (India)

    2015-06-24

    Theoretical studies on rutile type Palladium Dioxide were carried out with the aim of analyzing structural and electronic properties at ambient condition using the first principle calculation based on density functional theory. Within the framework of density functional theory, we used full potential linearized augmented plane wave method(FP-LAPW) in Wien 2k code. The exchange and correlation effect is treated with generalized gradient approximation (GGA) using the Perdew, Burke and Eruzeroff form. The charge density plots, density of states and band structure are plotted and discussed.

  14. Inclusion process of tetracycline in β and γ-cyclodextrins: A theoretical investigation

    Science.gov (United States)

    Costa, Mércia A. S.; Anconi, Cleber P. A.; Dos Santos, Hélio F.; De Almeida, Wagner B.; Nascimento, Clebio S.

    2015-04-01

    The present Letter reports results from a comprehensive theoretical analysis of the inclusion process involving the tetracycline (TC) by β and γ-cyclodextrin (CD). Structure and stabilization energies were calculated, both in gas phase and aqueous solution, using a sequential methodology based on semiempirical and density functional theory (DFT) calculations. By the results, a qualitative structure-property relationship could be established with two main structural features being relevant for inclusion complex stabilization: (i) the depth of inclusion, which favors the hydrophobic contact inside the cavity of CDs and (ii) the hydrogen bonds established between guest and host molecules.

  15. Theoretical Investigation of Laser-Radiation Effects on Satellite Solar Cells

    Science.gov (United States)

    Abdel-Hadi, Yasser; El-Hameed, Afaf; Hamdy, Ola

    This research concerns with the studying of laser-powered solar panels for space applications. A model describing the laser effects on satellite solar cell has been developed. These effects are studied theoretically in order to determine the performance limits of the solar cells when they are powered by laser radiation during the satellite eclipse. A comparison between some different common types of the solar cells used for these purpose is considered in this study. The obtained results are reported to optimize the use of laser-powered satellites.

  16. Investigation of the applicability of polyHIPE materials in liquid chromatography

    OpenAIRE

    Choudhury, Sidratul

    2016-01-01

    Polymer monoliths have gained significant interest as stationary phase materials over the last 25 years. More recently, enthusiasm for polymer high internal phase emulsions (polyHIPEs) in chromatographic separations has grown, primarily due to their large pore sizes (greater than 10 µm), which make polyHIPEs highly permeable and ideal for high flow rate separations. In this study, the applicability of polyHIPE materials as stationary phase materials was investigated and novel methods to incre...

  17. An experimental and theoretical investigation of the N + C2 reaction at low temperature

    CERN Document Server

    Loison, Jean-Christophe; Han, Shanyu; Hickson, Kevin M; Guo, Hua; Xie, Daiqian

    2014-01-01

    Rate constants for the N + C2 reaction have been measured in a continuous supersonic flow reactor over the range 57 K to 296 K by the relative rate technique employing the N + OH - H + NO reaction as a reference. Excess concentrations of atomic nitrogen were produced by the microwave discharge method and C2 and OH radicals were created by the in-situ pulsed laser photolysis of precursor molecules C2Br4 and H2O2 respectively. In parallel, quantum dynamics calculations were performed based on an accurate global potential energy surfaces for the three lowest lying quartet states of the C2N molecule. The 14A" potential energy surface is barrierless, having two deep potential wells corresponding to the NCC and CNC intermediates. Both the experimental and theoretical work show that the rate constant decreases to low temperature, although the experimentally measured values fall more rapidly than the theoretical ones except at the lowest temperatures. Astrochemical simulations indicate that this reaction could be the...

  18. Experimental and theoretical investigation of plasma oscillations of electrons in zinc and cadmium

    International Nuclear Information System (INIS)

    The spectra of the characteristic energy losses of fast (30 keV) electrons traversing thin metallic Zn and Cd films are measured. A narrow plasma loss peak at 9.07 eV is observed in Cd, which is characteristic of ordinary simple metals, in Zn the plasma resonance is first manifest as a singularity of the threshold type near 9.3 eV and this is followed by a bΩad peak at 14.3 eV. The dielectric functions of Zn and Cd are analyzed theoretically both within the framework of the pseudopotential theory as well as on the basis of the electron band structure of the metals calculated by taking into account the presence of narrow d-bands in the metals. It is shown that the pseudopotential approach describes correctly the width of the plasma resonance in Cd but cannot explain the plasmon energy shift. This approach is completely invalid for Zn. A calculation of the loss function by microscopic theory yields better agreement with the experimentat data for Cd and also describes correctly the threshold nature of the beginning of the plasma resonance in Zn. As a whole, the agreement between the calculated and experimental spectra for Zn is essentially qualitative. The causes of the insufficient accuracy of the theoretical calculations in the case of Zn are discussed briefly

  19. Theoretical investigation of new Heusler alloys Ru2VGa1−xAlx

    International Nuclear Information System (INIS)

    Highlights: • Electronic and thermodynamic properties of new Heusler alloys Ru2VGa1−xAlx (x = 0, 0.25, 0.50, 0.75, and 1.00) are studied. • Elastic parameters and stability of Ru2VGa1−xAlx alloys. • A linear behavior of the lattice parameter, bulk modulus, elastic constants and Debye temperature on x has been observed. - Abstract: Results of first-principles full-potential linearized augmented plane wave calculations of elastic and related electronic and thermodynamic properties of the quaternary Heusler alloys Ru2VAlxGa1−x (x = 0, 0.25, 0.5, 0.75, 1) are presented. These materials were found to have the L21 structure for all concentrations. The agreement between the theoretical and experimental lattice parameters for both Ru2VAl and Ru2VGa at various temperatures was found to be satisfactory. Our results provide predictions for the remaining mixed more» Heusler alloys Ru2VAlxGa1−x (0 < x < 1) for which no direct experimental or theoretical data are presently available. In their equilibrium L21 structure, all concentrations are non-magnetic metals. A linear variation of the lattice parameter, bulk modulus, elastic constants and Debye temperature has been observed with x

  20. Theoretical and experimental investigation on optimization of a non-contact air conveyor

    Institute of Scientific and Technical Information of China (English)

    钟伟; 黎鑫; 陶国良; 路波; 香川利春

    2016-01-01

    Air film conveyors equipped with porous pads have been developed to bring the liquid crystal display (LCD) into a non-contact state during transportation process. In this work, a theoretical model including flow property of porous media and Reynolds equation is established within a representative region in order to optimize the design parameters of a partial porous air conveyor. With the theoretical model, an optimization method using nondominated sorting genetic algorithm – II (NSGA-II) is applied for a two-objective optimization to achieve a minimum air consumption and maximum load capacity. Three Pareto-optimal solutions are selected to analyze the influence of each parameter on the characteristics of the air conveyor, and the results indicate that the position of the porous pads has the most significant impact on the performance and of course must be determined with care. Furthermore, experimental results in terms of the supporting force versus gap clearance show that the optimized air conveyor can greatly improve the load capacity over the normal one, indicating that the optimization method is applicable for practical use.

  1. Theoretical and experimental investigations on the dynamic and thermodynamic characteristics of the linear compressor for the pulse tube cryocooler

    Science.gov (United States)

    Zhang, L.; Dang, H. Z.; Tan, J.; Bao, D.; Zhao, Y. B.; Qian, G. Z.

    2015-12-01

    Theoretical and experimental investigations on the dynamic and thermodynamic characteristics of a linear compressor incorporating the thermodynamic characteristics of the inertance tube pulse tube cold finger have been made. Both the compressor and cold finger are assumed as a one-dimensional thermodynamic model. The governing equations of the thermodynamic characteristics of the working gas are summarized, and the effects of the cooling performance on the working gas in the compression space are discussed. Based on the analysis of the working gas, the governing equations of the dynamic and thermodynamic characteristics of the compressor are deduced, and then the principles of achieving the optimal performance of the compressor are discussed in detail. Systematic experimental investigations are conducted on a developed moving-coil linear compressor which drives a pulse tube cold finger, which indicate the general agreement with the simulated results, and thus verify the rationality of the theoretical model and analyses.

  2. Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

    Science.gov (United States)

    Limão-Vieira, P.; Duflot, D.; Ferreira da Silva, F.; Lange, E.; Jones, N. C.; Hoffmann, S. V.; Śmiałek, M. A.; Jones, D. B.; Brunger, M. J.

    2016-07-01

    We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3-10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3sσ/σ∗(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth's atmosphere (0-50 km).

  3. Conformational and stereoeletronic investigations of muscarinic agonists of acetylcholine by NMR and theoretical calculations

    Science.gov (United States)

    da Silva, Julio Cesar A.; Ducati, Lucas C.; Rittner, Roberto

    2012-05-01

    NMR solvent effects and theoretical calculations showed muscarinic agonists present a large stability for their near synclinal conformations, indicating the presence of significant stabilization factors. Analysis of the results clearly indicated that this stability is not determined by the dihedral around the substituted C-C ethane bond, as stated by some authors, but a consequence of the geometry adopted in order to maximize N+/O interactions in this type of molecules. It can be assumed that acetylcholine and its muscarinic agonists exhibit their biologic activity when the positively charged nitrogen and the oxygen atoms are in the same side of the molecule within an interatomic distance ranging from 3.0 to 6.0 Å.

  4. Self-healing in segmented metallized film capacitors: Experimental and theoretical investigations for engineering design

    Science.gov (United States)

    Belko, V. O.; Emelyanov, O. A.

    2016-01-01

    A significant increase in the efficiency of modern metallized film capacitors has been achieved by the application of special segmented nanometer-thick electrodes. The proper design of the electrode segmentation guarantees the best efficiency of the capacitor's self-healing (SH) ability. Meanwhile, the reported theoretical and experimental results have not led to the commonly accepted model of the SH process, since the experimental SH dissipated energy value is several times higher than the calculated one. In this paper, we show that the difference is caused by the heat outflow into polymer film. Based on this, a mathematical model of the metallized electrode destruction is developed. These insights in turn are leading to a better understanding of the SH development. The adequacy of the model is confirmed by both the experiments and the numerical calculations. A procedure of optimal segmented electrode design is offered.

  5. Theoretical and infrared investigation of 2-acetylpyridine isolated in solid nitrogen and in neat condensed phases

    Science.gov (United States)

    Kuş, Nihal

    2016-07-01

    The geometries of the two conformers of 2-acetylpyridine (2AP) were optimized at the DFT/B3LYP/6-311++G(d,p) level of approximation, and their relative energy and interconversion barrier evaluated. Both conformers were found to belong to the Cs symmetry point group, with conformer cis (with the methyl group and the ring nitrogen atom located in the same side of the molecule) being considerably stabilized over the trans form. The cis conformer exhibits stabilizing interactions between the ortho ring hydrogen atom and the carbonyl oxygen, as well as between the methyl out-of-the-plane hydrogen atoms and the ring nitrogen atom. In the less stable trans conformer (ΔE(trans-cis) = 26.3 kJ mol-1) these stabilizing interactions are replaced by repulsive interactions between the oxygen and nitrogen lone electron pairs and between the ring ortho and methyl out-of-the-plane hydrogen atoms. The energy barrier between the two conformers amounts to 30.7 kJ mol-1 in the cis → trans direction (4.4 kJ mol-1 in the reverse direction). In agreement with the theoretical data, in a cryogenic N2 matrix prepared from the room temperature 2AP gas phase, only the most stable cis conformer was observed. The IR spectra of 2AP isolated in solid N2, and those for the low temperature amorphous and crystalline neat solid states of the compound were recorded, and correlations between the spectroscopic data and the strength and nature of the dominant intermolecular interactions in 2AP neat condensed phases were evaluated. The analysis of the experimental vibrational data was supported by theoretical calculation of harmonic and anharmonic frequencies and IR intensities obtained at the DFT/B3LYP/6-311++G(d,p) level of theory.

  6. [Theoretical investigation on the structure and vibration spectrum of D-luciferin].

    Science.gov (United States)

    Zhu, Yuan-Qiang; Zhang, Li; Guo, Jian-Chun

    2014-09-01

    In the present study, the geometry of D-Luciferin was fully optimized by the density functional theory at the B3LYP/6-311++G** and B3PW91/6-311++G** level, and the Cartesian coordinate force constant was calculated at the same level. The scaled quantum mechanism force field (SQM) method was performed to analyze the vibration spectrum. The local internal symmetry coordinates were defined using the method given by Pulay. The theoretical force field matrix, which was obtained through molecular vibration calculation programs, was transformed from Cartesian coordinates into the local internal coordinates. A normal coordinate analysis was carried out using GF matrix method developed by Wilson to give the scaled vibration frequencies and the potential energy distributions (PEDs). In order to make the vibration frequencies in good agreement with the experimental values, we empirically scale the theoretical force fields. According to PEDs, all vibration modes were assigned reliably to certain vibration frequencies. The calculated results show that the D-Luciferin molecule belongs to the point group C1 and involves 66 free degrees of vibration. All vibration modes are infrared and Raman activity. In the Infrared spectrum, the vibration frequency of the strongest absorption peak is 1,780 cm(-1), and the absorption intensity is 507 KM · mol(-1), which is mainly contributed by the stretching vibration mode of the C21==O22, double bond with the PEDs of 93%. In the Raman spectrum, the vibration frequency in the range of 1,200-1.700 cm(-1) presented strong Raman activity, the frequency of the strongest absorption peak is 1,573 cm(-1), and the absorpiton intensity is 297 KM · mol, which is mainly contributed by the stretching vibration made of the C21==N22 double bond in the five-membered ring. The results are helpful to further studying the structure and the luminescence activity of Luciferin derivatives in experiment and theory. PMID:25532344

  7. A Theoretical and Experimental Investigation on Free Vibration Vehavior of a Cantilever Beam with a Breathing Crack

    Directory of Open Access Journals (Sweden)

    M. Rezaee

    2012-01-01

    Full Text Available In this paper the free nonlinear vibration behavior of a cracked cantilever beam is investigated both theoretically and experimentally. For simplicity, the dynamic behavior of a cracked beam vibrating at its first mode is simulated using a simple single degree of freedom lumped parameter system. The time varying stiffness is modeled using a harmonic function. The governing equation of motion is solved by a perturbation method – the method of Multiple Scales.

  8. A Theoretical investigation on HC Mixtures as Possible Alternatives to R134a in Vapor Compression Refrigeration

    OpenAIRE

    Feiza Memet

    2014-01-01

    This paper provides a theoretical comparison of the performance of refrigerants in use in a vapor comparison cycle. It is about the phase-out of R134a from actual refrigeration system, comparison being performed for this chemical and two more ecological mixtures: R290/R600a described as (30/70) and (40/60). Were investigated effects of condensation temperatures and evaporation temperatures on performance measures as COP (Coefficient of Performance) and VCC (volumetric coo...

  9. Self-condensation of n-(N-propyl)butanimine: NMR and mass spectral analyses and investigation by theoretical calculation

    Energy Technology Data Exchange (ETDEWEB)

    Manfrini, Rozangela Magalhaes; Teixeira, Flavia Rodrigues; Pilo-Veloso, Dorila; Alcantara, Antonio Flavio de Carvalho, E-mail: aalcantara@zeus.qui.ufmg.br [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Inst. de Ciencias Exatas. Dept. de Quimica; Nelson, David Lee [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Fac. de Farmacia. Dept. de Quimica; Siqueira, Ezequias Pessoa de [Centro de Pesquisas Rene Rachou (FIOCRUZ), Belo Horizonte, MG (Brazil)

    2012-07-01

    The stability of N-propylbutanimine (1) was investigated under different experimental conditions. The acid-catalyzed self-condensation that produced the E-enimine (4) and Z-inimine (5) was studied by experimental analyses and theoretical calculations. Since the calculations for the energy of 5 indicated that it had a lower energy than 4, yet 4 was the principal product, the self-condensation of 1 must be kinetically controlled. (author)

  10. Investigation of protein selectivity in multimodal chromatography using in silico designed Fab fragment variants.

    Science.gov (United States)

    Karkov, Hanne Sophie; Krogh, Berit Olsen; Woo, James; Parimal, Siddharth; Ahmadian, Haleh; Cramer, Steven M

    2015-11-01

    In this study, a unique set of antibody Fab fragments was designed in silico and produced to examine the relationship between protein surface properties and selectivity in multimodal chromatographic systems. We hypothesized that multimodal ligands containing both hydrophobic and charged moieties would interact strongly with protein surface regions where charged groups and hydrophobic patches were in close spatial proximity. Protein surface property characterization tools were employed to identify the potential multimodal ligand binding regions on the Fab fragment of a humanized antibody and to evaluate the impact of mutations on surface charge and hydrophobicity. Twenty Fab variants were generated by site-directed mutagenesis, recombinant expression, and affinity purification. Column gradient experiments were carried out with the Fab variants in multimodal, cation-exchange, and hydrophobic interaction chromatographic systems. The results clearly indicated that selectivity in the multimodal system was different from the other chromatographic modes examined. Column retention data for the reduced charge Fab variants identified a binding site comprising light chain CDR1 as the main electrostatic interaction site for the multimodal and cation-exchange ligands. Furthermore, the multimodal ligand binding was enhanced by additional hydrophobic contributions as evident from the results obtained with hydrophobic Fab variants. The use of in silico protein surface property analyses combined with molecular biology techniques, protein expression, and chromatographic evaluations represents a previously undescribed and powerful approach for investigating multimodal selectivity with complex biomolecules.

  11. Flow Field and Performance of Cross Flow Fans--Experimental and Theoretical Investigations

    Institute of Scientific and Technical Information of China (English)

    Martin Gabi; Simon Dornstetter; Toni Klemm

    2003-01-01

    Due to the construction and the operating principle the prediction of performance of Cross Flow Fans (CFF) is difficult and the knowledge about the internal flow regime is limited. To investigate the impact of geometrical parameters on the performance of CFF, experimental investigations, using Particle Imaging Velocimetry (PIV),and CFD calculations were carried out. Some results of PIV measurements and CFD calculations are presented,which give an impression of the internal flow and confirm the numerical calculations.

  12. Theoretical investigations on structure, density, detonation properties, and sensitivity of the derivatives of PYX.

    Science.gov (United States)

    Liu, Hui; Wang, Fang; Wang, Gui-Xiang; Gong, Xue-Dong

    2012-08-15

    The -NH(2), -NO(2), -N(3), -NHNO(2), and -ONO(2) substitution derivatives of PYX (2,6-bis(picrylamino)-3,5-dinitropyridine) were studied at the B3LYP/6-31G** level of density functional theory. The sublimation enthalpies and heats of formation (HOFs) in gas phase and solid state of these compounds were calculated. The theoretical predicted density (ρ), detonation pressure (P), and detonation velocity (D) showed that these derivatives have better detonation performance than PYX. The effects of substituent groups on HOF, ρ, P, and D were discussed. The order of contribution of various groups to P and D was -ONO(2) > -NO(2) > -NHNO(2) > -N(3) > -NH(2). Sensitivity was evaluated using the frontier orbital energies, bond orders, bond dissociation enthalpies (BDEs), and characteristic heights (h(50)). The trigger bonds in the pyrolysis process for these PYX derivatives may be Ring-NO(2), NH-NO(2), or O-NO(2) varying with the substituents. The h(50) of most compounds are larger than that of CL-20, and those of -NH(2), -NO(2), and most -ONO(2) derivatives are larger than that of RDX. The BDEs of the trigger bonds of all but the -ONO(2) derivatives are sufficiently large. Taking both detonation performance and sensitivity into consideration, some derivatives of PYX may be good candidates of explosives. PMID:22618376

  13. Theoretical investigation of alignment-dependent intense-field fragmentation of acetylene

    Science.gov (United States)

    Doblhoff-Dier, Katharina; Kitzler, Markus; Gräfe, Stefanie

    2016-07-01

    We analyze the alignment-dependent dissociative and nondissociative ionization of acetylene, C2H2 . Numerical models describing the yield of the singly and doubly charged ions (C2H2+,C2H22 +) and several fragmentation and isomerization channels (C2H++H+ ,CH++CH+ ,CH2++C+ ) as a function of the relative alignment angle between the laser polarization axis and the molecular axis are presented. We apply and compare two different approaches. The first is based on time-dependent density functional theory. The second is a quasi-single-particle approach using the Dyson orbitals. We find good agreement between the results of both methods. A comparison of our theoretical predictions with experimental data allows us to show that the alignment-dependent yield of most reaction channels is described to high accuracy assuming sequential ionization. However, for some of the fragmentation channels, namely, CH++CH+ and C2H++H+ , we find non-negligible influence of recollisional ionization.

  14. Optical and theoretical investigations of V{sup 2+} ion in GaN

    Energy Technology Data Exchange (ETDEWEB)

    Souissi, Hajer; Dammak, Mohamed; Kammoun, Souha [Universite de Sfax, Laboratoire de Physique Appliquee, Groupe de Physique Theorique, Departement de Physique, Faculte des Sciences de Sfax, B. P. 802, 3018 Sfax (Tunisia); Souissi, Mnawer; Chine, Zied; El Jani, Belgacem [Unite de Recherche sur les Hetero-Epitaxies et Applications, Faculte des Sciences de Monastir, Mounastir 5000 (Tunisia)

    2011-05-15

    The infrared luminescence of vanadium-doped gallium nitride (GaN:V) grown by metalorganic vapour phase epitaxy technique (MOVPE) on SiN-treated sapphire substrate were examined. Two spin allowed transitions were observed at 6633 cm{sup -1} and 6959 cm{sup -1}, and are respectively assigned to the {sup 4}T{sub 1}({sup 4}P){yields}{sup 4}T{sub 1}({sup 4}F) and {sup 4}A{sub 2}({sup 4}F) {yields} {sup 4}T{sub 1}({sup 4}F) transition of V{sup 2+} (3d{sup 3}) in a tetrahedral symmetry with a {sup 4}T{sub 1} ground state. Crystal-field calculation of the detected transition energies based on the Tanabe-Sugano scheme is presented. Good agreements between theoretical and experimental energy levels are obtained. The presence of a series of vibronic state is also discussed in this work (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. An Experimental and Theoretical Investigation of Ultrasound Transmission in Bubbly PDMS Phononic Crystals

    Science.gov (United States)

    Christianson, Caleb; Mukhopadhyay, Saikat; Sachse, Wolfgang; Stewart, Derek

    2014-03-01

    Phononic crystals are two- and three-dimensional structures with a periodic arrangement of two or more materials with different acoustic properties. Depending on the size, structure, and characteristics of the constituent materials, metamaterials with interesting acoustic properties can be formed. These crystals can be used to control the transmission of sound at selected frequencies, focus sound, or serve as waveguides. In this talk, we will focus on the transmission of ultrasonic waves through polydimethylsiloxane (PDMS) films with entrapped air bubbles. Two different theoretical models were used to predict ultrasonic transmission through air-PDMS crystals: (1) a simple scattering model for a series of partially reflective thin films and (2) the code MULTEL, which calculates the transmission using multiple scattering theory. A fabrication process was also developed to stack layers of the crystals with unprecedented alignment. We measured the ultrasonic transmission through the films using the ultrasonic through-transmission mode in a water bath and found an excellent agreement between the measured and calculated transmission. Additionally, we used these models to predict the performance of new phononic structures by scanning a large parameter space and showed how ultrasonic transmission through PDMS layers can be engineered by varying the dimensions, separation, and arrangement of air bubbles. This work was supported by the National Science Foundation.

  16. An experimental and theoretical investigation of particle–wall impacts in a T-junction

    KAUST Repository

    Vigolo, D.

    2013-07-01

    Understanding the behaviour of particles entrained in a fluid flow upon changes in flow direction is crucial in problems where particle inertia is important, such as the erosion process in pipe bends. We present results on the impact of particles in a T-shaped channel in the laminar-turbulent transitional regime. The impacting event for a given system is described in terms of the Reynolds number and the particle Stokes number. Experimental results for the impact are compared with the trajectories predicted by theoretical particle-tracing models for a range of configurations to determine the role of the viscous boundary layer in retarding the particles and reducing the rate of collision with the substrate. In particular, a two-dimensional model based on a stagnation-point flow is used together with three-dimensional numerical simulations. We show how the simple two-dimensional model provides a tractable way of understanding the general collision behaviour, while more advanced three-dimensional simulations can be helpful in understanding the details of the flow. © 2013 Cambridge University Press.

  17. Enhancement in dehydriding performance of magnesium hydride by iron incorporation: A combined experimental and theoretical investigation

    Science.gov (United States)

    Chen, Haipeng; Yu, Hao; Zhang, Qianqian; Liu, Bogu; Liu, Pei; Zhou, Xinpei; Han, Zongying; Zhou, Shixue

    2016-08-01

    Structural change and dehydriding mechanism of MgH2 with atomic Fe incorporation from reactive ball milling are characterized and simulated by first-principles calculation. Two kinds of hydrides β- and γ-MgH2 are formed from Mg powders under hydrogen atmosphere by 3.0 h of milling with pretreated anthracite as milling aid. Experimental studies suggest that the atomic Fe can be incorporated onto MgH2 surface by the shearing effect of Fe-based milling balls on Mg/MgH2 particles. The incorporated Fe has a high dispersity on MgH2 surface and can form atomic clusters FeH4/FeH2 by combining with H anions. The dehydriding reaction of the Fe-incorporated MgH2 begins at hydride surface and shows an enhanced performance with apparent activation energy of 110.3 kJ mol-1. Theoretical studies suggest that the incorporated Fe can act as a bridge that contributes to electron transfer from H anion to Mg cation before H2 molecule formation. The intrinsic reason of atomic Fe in catalyzing dehydriding reaction of MgH2 lies in its moderate strength of electron attraction.

  18. [Investigations in dynamics of gauge theories in theoretical particle physics]. [Virginia Polytechnic Institute State Univ. , Blacksburg

    Energy Technology Data Exchange (ETDEWEB)

    1993-01-01

    The major theme of the theoretical physics research conducted under DOE support over the past several years has been within the rubric of the standard model, and concerned the interplay between symmetries and dynamics. The research was thus carried out mostly in the context of gauge field theories, and usually in the presence of chiral fermions. Dynamical symmetry breaking was examined both from the point of view of perturbation theory, as well as from non-perturbative techniques associated with certain characteristic features of specific theories. Among the topics of research were: the implications of abelian and non-abelian anomalies on the spectrum and possible dynamical symmetry breaking in any theory, topological and conformal properties of quantum fields in two and higher dimensions, the breaking of global chiral symmetries by vector-like gauge theories such as QCD, the phenomenological implications of a strongly interacting Higgs sector in the standard model, and the application of soliton ideas to the physics to be explored at the SSC.

  19. Theoretical and experimental investigation on magneto-hydrodynamics of plasma window

    International Nuclear Information System (INIS)

    As a new device, plasma window has been designed to use plasma discharge to separate atmosphere from vacuum with high difference of pressure. It has many excellent properties, being able to be used as available passage for ion beam with negligible energy loss, also impervious to radiation damage and thermal damage. Normally beam focusing by accelerators is not that easy to achieve within channel of small cross section. 10 mm diameter plasma window's experimental realization could contribute to its further application in accelerator system. In this paper, 10 mm diameter 60 mm long plasma window has first been designed and managed to generate arc discharge with argon gas experimentally. The result proves that it has the ability to separate at least 28.8 kPa (not the upper limit) from 360 Pa with 50 A direct current and 2.5 kW power supplied. Current increase leads to linear inlet pressure increase obviously, while it has less impact on outlet pressure and voltage, coming to the conclusion that the higher current of plasma discharge, the larger pressure difference it creates. Theoretical analysis of 10 mm diameter plasma window in axis symmetrical configuration using argon also has been provided, in which a numerical 2D FLUENT-based magneto-hydrodynamic simulation model is settled. It has a good agreement with experimental result on voltage and mass flow rate when inlet pressure is increased

  20. Theoretical investigation of metastable Al2SiO5 polymorphs.

    Science.gov (United States)

    Oganov, A R; Price, G D; Brodholt, J P

    2001-09-01

    Using theoretical simulations based on density functional theory within the generalized gradient approximation, a series of metastable phase transitions occurring in low-pressure Al2SiO5 polymorphs (andalusite and sillimanite) are predicted; similar results were obtained using semiclassical interatomic potentials within the ionic shell model. Soft lattice modes as well as related structural changes are analysed. For sillimanite, an isosymmetric phase transition at ca 35 GPa is predicted; an incommensurately modulated form of sillimanite can also be obtained at low temperatures and high pressures. The high-pressure isosymmetric phase contains five-coordinate Si and Al atoms. The origin of the fivefold coordination is discussed in detail. Andalusite was found to transform directly into an amorphous phase at ca 50 GPa. This study provides an insight into the nature of metastable modifications of crystal structures and the ways in which they are formed. Present results indicate the existence of a critical bonding distance, above which interatomic interactions cannot be considered as bonding. The critical distance for the Si-O bond is 2.25 A. PMID:11526304

  1. Theoretical Investigation on the One- and Two-photon Absorption Properties of Porphyrin-thiophene Chromophores

    Institute of Scientific and Technical Information of China (English)

    LI, Wenchao; FENG, Jikang; REN, Aimin; ZHANG, Xiangbiao; SUN, Chiachung

    2009-01-01

    Two series of porphydn-thiophene chromophores were theoretically studied that exhibit large two-photon ab- sorption cross-section in the visible region. The density functional theory (DFT) associated with ZINDO/SDCI methods has been used to calculate the molecular geometries, electronic structures, one-photon and two-photon ab- sorption properties. The results show that the number of thiophene units affects the properties of one-photon ab- sorption (OPA) and two-photon absorption (TPA). Porphyrin-thiophene chromophores featuring two or three thio- phene units have wide TPA response ranges; they can be applied to many nonlinear optical areas, such as optical limiting. Intervening ethynyl unit is beneficial to extend the conjugated pathway, and increase the two-photon ab- sorption cross-section. At the same time, the OPA and TPA wavelengths are bathochromically shifted. From view- point of the high transparency and large nonlinear optical response, porphyrin-thiophene chromophores will be promising TPA materials.

  2. System theoretical investigation of human epidermal growth factor receptor-mediated signalling

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yi; Shankaran, Harish; Opresko, Lee; Resat, Haluk

    2008-09-01

    The partitioning of biological networks into coupled functional modules is gaining increasing attention in the biological sciences. This approach has the advantage that predicting a system level response does not require a mechanistic description of the internal dynamics of each module. Identification of the input-output characteristics of the network modules and the connectivity between the modules provide the necessary quantitative representation of system dynamics. However, determination of the input-output relationships of the modules is not trivial; it requires the controlled perturbation of module inputs and systematic analysis of experimental data. In this report, we apply a system theoretical analysis approach to derive the causal input-output relationships of the functional module for the human epidermal growth factor receptor (HER) mediated Erk and Akt signaling pathways. Using a library of cell lines expressing varying levels of EGFR and HER2, we show that a transfer function-based representation can be successfully applied to quantitatively characterize information transfer in this system.

  3. Density response to central electron heating: theoretical investigations and experimental observations in ASDEX Upgrade

    International Nuclear Information System (INIS)

    Theory of ion temperature gradient (ITG) and trapped electron modes (TEMs) is applied to the study of particle transport in experimental conditions with central electron heating. It is shown that in the unstable domain of TEMs, the electron thermo diffusive flux is directed outwards. By means of such a flux, a mechanism is identified likely to account for density flattening with central electron heating. Theoretical predictions are compared with experimental observations in ASDEX Upgrade. A parameter domain (including L- and H-mode plasmas) is identified, in which flattening with central electron heating is observed in the experiments. In general, this domain turns out to be the same domain in which the dominant plasma instability is a TEM. On the contrary, the dominant instability is an ITG in plasmas whose density profile is not affected significantly by central electron heating. The flattening predicted by quasi-linear theory for low density L-mode plasmas is too small compared to the experimental observations. At very high density, even when the dominant instability is an ITG, electron heating can provide density flattening, via the coupling with the ion heat channel. In these conditions the anomalous diffusivity increases in response to the increased ion heat flux, while the large collisionality makes the anomalous pinch small and the Ware pinch important. (author)

  4. Theoretical and experimental investigation of crown/ammonium complexes in solution.

    Science.gov (United States)

    Achazi, Andreas J; von Krbek, Larissa K S; Schalley, Christoph A; Paulus, Beate

    2016-01-01

    The Gibbs energies of association ΔGsolT between primary alkyl ammonium ions and crown ethers in solution are measured and calculated. Measurements are performed by isothermal titration calorimetry and revealed a strong solvent-dependent ion pair effect. Calculations are performed with density functional theory including Grimme's dispersion correction D3(BJ). The translational, rotational, and vibrational contributions to the Gibbs energy of association ΔGsolT are taken into account by a rigid-rotor-harmonic-oscillator approximation with a free-rotor approximation for low lying vibrational modes. Solvation effects δGseT are taken into account by applying the continuum solvation model COSMO-RS. Our study aims at finding a suitable theoretical method for the evaluation of the host guest interaction in crown/ammonium complexes as well as the observed ion pair effects. A good agreement of theory and experiment is only achieved, when solvation and the effects of the counterions are explicitly taken into account. PMID:25868688

  5. Theoretical Investigation of the Electronic Structure and Spectra of Mg(2+)He and Mg(+)He.

    Science.gov (United States)

    Bejaoui, M; Dhiflaoui, J; Mabrouk, N; El Ouelhazi, R; Berriche, H

    2016-02-11

    The ground and many excited states of the Mg(+)He van der Waals molecular system have been explored using a one-electron pseudopotential approach. In this approach, effective potentials are used to consider the Mg(2+) core and the electron-He effects. Furthermore, a core-core interaction is included. This has reduced the number of active electrons of the Mg(+)He, to be considered in the calculation, to a single valence electron. This has permitted to use extended Gaussian basis sets for Mg and He. Therefore, the potentianl energy and dipole moments calculations are carried out at the Hartree-Fock level of theory, and the spin-orbit effect is included using a semiclassical approach. The core-core interaction for the Mg(2+)He ground state is included using accurate CCSD(T) calculations. The spectroscopic constants of the Mg(+)He electronic states are extracted and compared with the existing theoretical works, where very good agreement is observed. Moreover, the transition dipole function has been determined for a large and dense grid of internuclear distances including the spin-orbit effect. PMID:26783874

  6. Theoretical and Experimental Investigations of the Potential of Osmotic Energy for Power Production

    Directory of Open Access Journals (Sweden)

    Adel O. Sharif

    2014-08-01

    Full Text Available This paper presents a study on the potential of osmotic energy for power production. The study includes both pilot plant testing and theoretical modelling as well as cost estimation. A projected cost of £30/MWh of clean electricity could be achieved by using a Hydro-Osmotic Power (HOP plant if a suitable membrane is used and the osmotic potential difference between the two solutions is greater than 25 bar; a condition that can be readily found in many sites around the world. Results have shown that the membrane system accounts for 50%–80% of the HOP plant cost depending on the salinity difference level. Thus, further development in membrane technology and identifying suitable membranes would have a significant impact on the feasibility of the process and the route to market. As the membrane permeability determines the HOP process feasibility, this paper also describes the effect of the interaction between the fluid and the membrane on the system permeability. It has been shown that both the fluid physical properties as well as the membrane micro-structural parameters need to be considered if further development of the HOP process is to be achieved.

  7. Emotion felt by the listener and expressed by the music: a literature review and theoretical investigation

    Directory of Open Access Journals (Sweden)

    Emery eSchubert

    2013-12-01

    Full Text Available In his seminal paper, Gabrielsson (2002 distinguishes between emotion felt by the listener, here: ‘internal locus of emotion’ (IL, and the emotion the music is expressing, here: 'external locus emotion' (EL. This paper tabulates 16 such publications published in the decade 2003-2012 consisting of 19 studies/experiments and provides some theoretical perspectives. The key findings were that (1 IL ratings was frequently rated statistically the same or lower than the corresponding EL rating (e.g. lower felt happiness rating compared to the apparent happiness of the music, and that (2 self-select and preferred music had a smaller gap across the emotion loci than experimenter selected and disliked music. These key findings were explained by an ‘inhibited’ emotional contagion mechanism, where the otherwise matching felt emotion may have been attenuated by some other factor such as social context. Matching between EL and IL for loved and self-selected pieces was explained by the activation of ‘contagion’ circuits. Physiological arousal, personality and age, as well as musical features (tempo, mode, putative emotions were observed to influence perceived and felt emotion distinctions. A variety of data collection formats were identified, but mostly using continuous rating scales. In conclusion, a more systematic use of terminology appears desirable with respect to theory-building. Whether two broad categories, namely matched and unmatched, are sufficient to capture the relationships between EL and IL, instead of four categories as suggested by Gabrielsson, is subject to future research.

  8. Theoretical and experimental investigation on magneto-hydrodynamics of plasma window

    Energy Technology Data Exchange (ETDEWEB)

    Wang, S. Z.; Zhu, K., E-mail: zhukun@pku.edu.cn; Huang, S.; Lu, Y. R.; Yuan, Z. X.; Shi, B. L.; Gan, P. P. [State Key Laboratory of Nuclear Physics and Technology, Peking University, Beijing 100871 (China); Hershcovitch, A. [Brookhaven National Laboratory, Upton, New York 11973-5000 (United States)

    2016-01-15

    As a new device, plasma window has been designed to use plasma discharge to separate atmosphere from vacuum with high difference of pressure. It has many excellent properties, being able to be used as available passage for ion beam with negligible energy loss, also impervious to radiation damage and thermal damage. Normally beam focusing by accelerators is not that easy to achieve within channel of small cross section. 10 mm diameter plasma window's experimental realization could contribute to its further application in accelerator system. In this paper, 10 mm diameter 60 mm long plasma window has first been designed and managed to generate arc discharge with argon gas experimentally. The result proves that it has the ability to separate at least 28.8 kPa (not the upper limit) from 360 Pa with 50 A direct current and 2.5 kW power supplied. Current increase leads to linear inlet pressure increase obviously, while it has less impact on outlet pressure and voltage, coming to the conclusion that the higher current of plasma discharge, the larger pressure difference it creates. Theoretical analysis of 10 mm diameter plasma window in axis symmetrical configuration using argon also has been provided, in which a numerical 2D FLUENT-based magneto-hydrodynamic simulation model is settled. It has a good agreement with experimental result on voltage and mass flow rate when inlet pressure is increased.

  9. An experimental and theoretical investigation into the ``worm-hole'' effect

    Science.gov (United States)

    Zhao, Liang; Su, Jiancang; Zhang, Xibo; Pan, Yafeng; Wang, Limin; Fang, Jinpeng; Sun, Xu; Li, Rui; Zeng, Bo; Cheng, Jie

    2013-08-01

    On a nanosecond time scale, solid insulators abnormally fail in bulk rather than on surface, which is termed as the "worm-hole" effect. By using a generator with adjustable output pulse width and dozens of organic glass (PMMA) and polystyrene (PS) samples, experiments to verify this effect are conducted. The results show that under short pulses of 10 ns, all the samples fail due to bulk breakdown, whereas when the pulse width is tuned to a long pulse of 7 μs, the samples fail as a result of surface flashover. The experimental results are interpreted by analyzing the conditions for the bulk breakdown and the surface flashover. It is found that under short pulses, the flashover threshold would be as high as the bulk breakdown strength (EBD) and the flashover time delay (td) would be longer than the pulse width (τ), both of which make the dielectrics' cumulative breakdown occur easily; whereas under long pulses, that Ef is much lower than EBD and td is smaller than τ is advantageous to the occurrence of the surface flashover. In addition, a general principle on solid insulation design under short pulse condition is proposed based on the experimental results and the theoretical analysis.

  10. Theoretical models and simulation codes to investigate bystander effects and cellular communication at low doses

    Science.gov (United States)

    Ballarini, F.; Alloni, D.; Facoetti, A.; Mairani, A.; Nano, R.; Ottolenghi, A.

    Astronauts in space are continuously exposed to low doses of ionizing radiation from Galactic Cosmic Rays During the last ten years the effects of low radiation doses have been widely re-discussed following a large number of observations on the so-called non targeted effects in particular bystander effects The latter consist of induction of cytogenetic damage in cells not directly traversed by radiation most likely as a response to molecular messengers released by directly irradiated cells Bystander effects which are observed both for lethal endpoints e g clonogenic inactivation and apoptosis and for non-lethal ones e g mutations and neoplastic transformation tend to show non-linear dose responses This might have significant consequences in terms of low-dose risk which is generally calculated on the basis of the Linear No Threshold hypothesis Although the mechanisms underlying bystander effects are still largely unknown it is now clear that two types of cellular communication i e via gap junctions and or release of molecular messengers into the extracellular environment play a fundamental role Theoretical models and simulation codes can be of help in elucidating such mechanisms In the present paper we will review different available modelling approaches including one that is being developed at the University of Pavia The focus will be on the different assumptions adopted by the various authors and on the implications of such assumptions in terms of non-targeted radiobiological damage and more generally low-dose

  11. Investigation of drugs of abuse and relevant metabolites in Dutch sewage water by liquid chromatography coupled to high resolution mass spectrometry

    NARCIS (Netherlands)

    L. Bijlsma; E. Emke; F. Hernández; P. de Voogt

    2012-01-01

    An extensive study on the presence of illicit drugs and pharmaceuticals with potential for abuse in sewage waters was made for the first time in the Netherlands. A total number of 24 target drugs were investigated in influent and effluent wastewater using liquid chromatography coupled to a high reso

  12. Experimental and theoretical investigation on the interaction between cyclovirobuxine D and human serum albumin

    Science.gov (United States)

    Yue, Yuanyuan; Liu, Ren; Liu, Jianming; Dong, Qiao; Fan, Jing

    2014-07-01

    Cyclovirobuxine D is an active compound extracted from the plant Buxux microphylla, and widely available as medications; however, its abuse may casts potential detrimental effects on human health. By using multispectroscopic techniques and molecular modeling, the interaction of cyclovirobuxine D with human serum albumin was investigated. The fluorescence results manifested that static type was the operative mechanism for the interaction with human serum albumin. The structural investigation of the complexed HSA through CD, three-dimensional, FT-IR and synchronous fluorescence shown the polypeptide chain of HSA partially destabilizing. Docking studies revealed the molecule to be bound in the subdomain IIA. Finally, we investigated the distance between the bound ligand and Trp-214 of human serum albumin.

  13. Investigating the in vitro metabolism of fipexide: characterization of reactive metabolites using liquid chromatography/mass spectrometry.

    Science.gov (United States)

    Sleno, Lekha; Staack, Roland F; Varesio, Emmanuel; Hopfgartner, Gérard

    2007-01-01

    The in vitro metabolism of the nootropic drug fipexide was studied using different liquid chromatography/mass spectrometry (LC/MS) techniques. This drug has been withdrawn from the market due to toxic effects. No previous reports have investigated the possible involvement of reactive metabolites in the toxicity of fipexide. The hydrolysis of this drug leads to the formation of two potentially toxic species, 3,4-methylenedioxybenzylpiperazine (MDBP) and 4-chlorophenoxyacetic acid (4-CPA). Here, we investigate the in vitro metabolism of fipexide in human, rat, mouse and dog, as well as of MDBP and 4-CPA in human and rat, while focusing on the formation of reactive metabolites. A combination of LC/MS analyses on a hybrid quadrupole-linear ion trap instrument and accurate mass data from QqTOF measurements was employed for the characterization of these metabolites. Microsomal metabolites of fipexide were MDBP, 4-CPA, fipexide N-oxide or hydroxyl, demethylenated fipexide and other minor ones, all of which were investigated by tandem mass spectrometry. Reactive metabolites were detected using several trapping procedures with small molecules such as glutathione, its ethyl ester derivative and N-acetylcysteine. The demethylenated metabolite, a catechol, formed its corresponding ortho-quinone, which readily reacts with these nucleophiles. MDBP was studied in a similar manner, due to its ability to form an analogous catechol. Because of its acidic nature, 4-CPA was assessed for possible acylglucuronide and acyl-CoA thioester metabolites, which could also be involved in bioactivation pathways. Several important metabolites were identified as potential mediators of toxicity via protein binding. PMID:17577876

  14. Theoretical investigation of endohedral complexes of Si and Ge with C{sub 60} molecule

    Energy Technology Data Exchange (ETDEWEB)

    Umran, Nibras Mossa, E-mail: nibrasmossa@uokerbala.edu.iq [Department of Physics, Panjab University, Chandigarh 160014 (India); Department of Physics, Science College, Kerbala University, Kerbala (Iraq); Kumar, Ranjan [Department of Physics, Panjab University, Chandigarh 160014 (India)

    2014-03-15

    The electronic and magnetic properties of Si and Ge doped C{sub 60} fullerene are investigated with ab initio density functional theory calculations. In endohedral Si{sub n} (n=1–10) and Ge{sub n} (1–9) doped C{sub 60} complexes we have seen that Si and Ge doped complexes are stable up to 9 and 4 atoms, respectively. We have also investigated binding energy and ionization potential of the endohedral fullerene C{sub 60}. Endohedral fullerenes have been found to be more chemically reactive. Mullikan charge analysis shows the presence of the magnetic moment in these systems.

  15. A theoretical investigation on the abrasive wear prevention mechanism of ZDDP and ZP tribofilms

    Energy Technology Data Exchange (ETDEWEB)

    Onodera, Tasuku; Morita, Yusuke [Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579 (Japan); Suzuki, Ai [New Industry Creation Hatchery Center, Tohoku University, 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai 980-8579 (Japan); Sahnoun, Riadh; Koyama, Michihisa; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A. [Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579 (Japan); Minfray, Clotilde; Martin, Jean-Michel [Laboratory of Tribology and Dynamical Systems, Ecole Centrale de Lyon, 36, avenue Guy de Collongue 69134, ECULLY Cedex (France); Miyamoto, Akira [Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579 (Japan); New Industry Creation Hatchery Center, Tohoku University, 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai 980-8579 (Japan)], E-mail: miyamoto@aki.che.tohoku.ac.jp

    2008-09-30

    We investigated wear prevention mechanism of tribofilms generated from zinc dialkyldithiophosphate (ZDDP) and zinc dialkylphosphate (ZP) anti-wear additive using molecular dynamics simulations. The friction behavior of two model materials, zinc metathiophosphate and zinc metaphosphate, was studied. The results indicated that zinc metathiophosphate prevents the abrasive wear due to the atomistic digestion of the wear particles in the tribofilm. We also investigated wear prevention mechanism of zinc metaphosphate and found that it has a better wear prevention performance than zinc metathiophosphate as far as abrasive wear is concerned. Our study showed that zinc metaphosphate can achieve good wear prevention and reduce the environmental load since it does not contain sulfur.

  16. Theoretical Investigation Of Plate Fixation And Intramedullary Nailing Methods On Radius Fractures

    Directory of Open Access Journals (Sweden)

    Halim Kovacı

    2012-06-01

    Full Text Available While forearm fractures are often treated with plate-screw osteosynthesis, intramedullary nailing gained importance recently. For this aim, radius bone model was obtained using CT images, a fracture was introduced to the model and the callus, which is a structure forms during healing, was added to the model. Plate and intramedullary nail models were implemented to radius model. Structural behaviors of obtained models and callus on treatments with various implants were investigated under axial loading. In the light of these analyses, stresses on bone-implant structure and callus movement were investigated from the angle of application and treatment, depending on implant selection.

  17. INVESTIGATIONS OF THE FLOW INTO A STORAGE TANK BY MEANS OF ADVANCED EXPERIMENTAL AND THEORETICAL METHODS

    DEFF Research Database (Denmark)

    Jordan, Ulrike; Shah, Louise Jivan; Furbo, Simon

    2003-01-01

    Advanced experimental methods were applied to study flow structures of a water jet entering a tank from the bottom. A squared experimental glass tank with a volume of about 140 l was used. Above the inlet pipe a flat plate was installed, as shown in the figure. The goal of the investigations is t...... investigations the validated CFD models can be utilized to develop more accurate simulation tank models for performance studies of solar domestic hot water systems and to enhance the geometry of inlet devices for solar storage tanks....

  18. Experimental, Theoretical and Numerical Investigation of the Flexural Behaviour of the Composite Sandwich Panels with PVC Foam Core

    Science.gov (United States)

    Mostafa, A.; Shankar, K.; Morozov, E. V.

    2014-08-01

    This study presents the main results of an experimental, theoretical and numerical investigation on the flexural behaviour and failure mode of composite sandwich panels primarily developed for marine applications. The face sheets of the sandwich panels are made up of glass fibre reinforced polymer (GFRP), while polyvinylchloride (PVC) foam was used as core material. Four-point bending test was carried out to investigate the flexural behaviour of the sandwich panel under quasi static load. The finite element (FE) analysis taking into account the cohesive nature of the skin-core interaction as well as the geometry and materials nonlinearity was performed, while a classical beam theory was used to estimate the flexural response. Although the FE results accurately represented the initial and post yield flexural response, the theoretical one restricted to the initial response of the sandwich panel due to the linearity assumptions. Core shear failure associate with skin-core debonding close to the loading points was the dominant failure mode observed experimentally and validated numerically and theoretically.

  19. Microwave ablation at 915 MHz vs 2.45 GHz: A theoretical and experimental investigation

    Energy Technology Data Exchange (ETDEWEB)

    Curto, Sergio; Taj-Eldin, Mohammed; Fairchild, Dillon; Prakash, Punit, E-mail: prakashp@ksu.edu [Department of Electrical and Computer Engineering, Kansas State University, Manhattan, Kansas 66506 (United States)

    2015-11-15

    Purpose: The relationship between microwave ablation system operating frequency and ablation performance is not currently well understood. The objective of this study was to comparatively assess the differences in microwave ablation at 915 MHz and 2.45 GHz. Methods: Analytical expressions for electromagnetic radiation from point sources were used to compare power deposition at the two frequencies of interest. A 3D electromagnetic-thermal bioheat transfer solver was implemented with the finite element method to characterize power deposition and thermal ablation with asymmetrical insulated dipole antennas (single-antenna and dual-antenna synchronous arrays). Simulation results were validated against experiments in ex vivo tissue. Results: Theoretical, computational, and experimental results indicated greater power deposition and larger diameter ablation zones when using a single insulated microwave antenna at 2.45 GHz; experimentally, 32 ± 4.1 mm and 36.3 ± 1.0 mm for 5 and 10 min, respectively, at 2.45 GHz, compared to 24 ± 1.7 mm and 29.5 ± 0.6 mm at 915 MHz, with 30 W forward power at the antenna input port. In experiments, faster heating was observed at locations 5 mm (0.91 vs 0.49 °C/s) and 10 mm (0.28 vs 0.15 °C/s) from the antenna operating at 2.45 GHz. Larger ablation zones were observed with dual-antenna arrays at 2.45 GHz; however, the differences were less pronounced than for single antennas. Conclusions: Single- and dual-antenna arrays systems operating at 2.45 GHz yield larger ablation zone due to greater power deposition in proximity to the antenna, as well as greater role of thermal conduction.

  20. Microwave ablation at 915 MHz vs 2.45 GHz: A theoretical and experimental investigation

    International Nuclear Information System (INIS)

    Purpose: The relationship between microwave ablation system operating frequency and ablation performance is not currently well understood. The objective of this study was to comparatively assess the differences in microwave ablation at 915 MHz and 2.45 GHz. Methods: Analytical expressions for electromagnetic radiation from point sources were used to compare power deposition at the two frequencies of interest. A 3D electromagnetic-thermal bioheat transfer solver was implemented with the finite element method to characterize power deposition and thermal ablation with asymmetrical insulated dipole antennas (single-antenna and dual-antenna synchronous arrays). Simulation results were validated against experiments in ex vivo tissue. Results: Theoretical, computational, and experimental results indicated greater power deposition and larger diameter ablation zones when using a single insulated microwave antenna at 2.45 GHz; experimentally, 32 ± 4.1 mm and 36.3 ± 1.0 mm for 5 and 10 min, respectively, at 2.45 GHz, compared to 24 ± 1.7 mm and 29.5 ± 0.6 mm at 915 MHz, with 30 W forward power at the antenna input port. In experiments, faster heating was observed at locations 5 mm (0.91 vs 0.49 °C/s) and 10 mm (0.28 vs 0.15 °C/s) from the antenna operating at 2.45 GHz. Larger ablation zones were observed with dual-antenna arrays at 2.45 GHz; however, the differences were less pronounced than for single antennas. Conclusions: Single- and dual-antenna arrays systems operating at 2.45 GHz yield larger ablation zone due to greater power deposition in proximity to the antenna, as well as greater role of thermal conduction

  1. Transient deformation of LMFBR cores due to local failure: experimental and theoretical investigation

    International Nuclear Information System (INIS)

    This paper describes an effort to predict the mechanical core deformation caused by local failure within an LMFBR core. These activities are intended to cover all the potential core damage possibilities currently under discussion and analysis. In particular it is shown that the reactor can be scrammed in time under pessimistic-realistic pressure transients and that the damage does not exceed tolerable limits. A special gas generator technique to simulate a fuel coolant explosion has been developed at AWRE Foulness. This has been used to perform the explosion tests needed to demonstrate the safety of the SNR 300 core. A molten fuel-coolant interaction (MFCI) experimental facility, and a drop tower to carry out sub-assembly crushing tests are described. Theoretical studies are presented which use mass-spring-dashpot, lumped parameter-hinge or micro-rigid-lumped-mass models. They simulate the crushing and bending of a single sub-assembly interacting with the coolant as well as the behaviour of a multirow 'spoke' model. For the core analysis only preliminary computational results are presently available which can be compared with the full scale tests in which the fluid pressure did not exceed a 'threshold' of about 100 bar. Parameter studies show the influence of pulse shape, material properties as well as the time integrator. Some of the unanswered questions concern the hydrodynamic feedback of the deformations on the pressure distribution in space and time. Also the behaviour of the highly irradiation-embrittled cores is poorly understood today. Finally, an enhanced energy release package to describe the MFCI must still be added to the reactivity calculation module of a future fast reactor dynamics code. (Auth.)

  2. Theoretical-methodological aspects of systemic geographical investigation into landscape degradation

    Directory of Open Access Journals (Sweden)

    Dušan Plut

    1995-12-01

    Full Text Available The following methodological approaches have been developed in the systemically planned investigation into the degradation of geographical environment: the physico-geographical, the ecosystemic, the socio-ecological, the landscape-ecological, and the functional regional-geographical ones.

  3. Theoretical investigation of the structure of κ-Al2O3

    DEFF Research Database (Denmark)

    Yourdshahyan, Y.; Engberg, U.; Bengtsson, L.;

    1997-01-01

    Using plane-wave pseudopotential calculations based on density-functional theory at the local-density-approximation level we investigate all the possible kappa-Al2O3 structures which are permitted by the known crystal symmetry. We find that structures with sixfold coordinated Al atoms are signifi...

  4. Organizational culture and organizational effectiveness: a meta-analytic investigation of the competing values framework's theoretical suppositions.

    Science.gov (United States)

    Hartnell, Chad A; Ou, Amy Yi; Kinicki, Angelo

    2011-07-01

    We apply Quinn and Rohrbaugh's (1983) competing values framework (CVF) as an organizing taxonomy to meta-analytically test hypotheses about the relationship between 3 culture types and 3 major indices of organizational effectiveness (employee attitudes, operational performance [i.e., innovation and product and service quality], and financial performance). The paper also tests theoretical suppositions undergirding the CVF by investigating the framework's nomological validity and proposed internal structure (i.e., interrelationships among culture types). Results based on data from 84 empirical studies with 94 independent samples indicate that clan, adhocracy, and market cultures are differentially and positively associated with the effectiveness criteria, though not always as hypothesized. The findings provide mixed support for the CVF's nomological validity and fail to support aspects of the CVF's proposed internal structure. We propose an alternative theoretical approach to the CVF and delineate directions for future research.

  5. Theoretical and experimental investigation on the transient coupled heat and mass transfer in a radial flow desiccant packed bed

    International Nuclear Information System (INIS)

    Highlights: ► We present theoretical and experimental investigation of desiccant bed. ► Transient coupled heat and mass transfer in a radial flow desiccant packed bed has been reported. ► A real-time model is used. ► The prediction of air exit conditions from the bed is carried out. - Abstract: Theoretical and experimental investigation on the transient coupled heat and mass transfer in a radial flow desiccant packed bed has been reported in the present work. An experimental test rig has been designed and constructed to carry out the required experimental measurements. System parameters and flowing air conditions (bed weight, air velocity, air conditions – dry and wet bulb temperatures- at exit of test rig components) are measured and analyzed. A hollow cylindrical packed bed has been used as a desiccant dehumidifier. This configuration decreases the required power to blow air through the bed. In the theoretical study, prediction of air exit conditions from the bed is carried out based on the model of Barlow for the analysis of adsorption and regeneration processes in the desiccant bed. This model uses simple effectiveness equations for steady-state heat and mass exchangers within a finite difference procedure. Air at different conditions of temperature and humidity enters the regenerated bed and the exit temperature and humidity are plotted with time. Acceptable agreement is found between the theoretical and experimental results. The most effective parameters on the system performance are the initial water content of the bed and its initial temperature. Bed cooling during adsorption improves the system performance.

  6. Experimental and theoretical investigations of photocurrents in non-centrosymmetric semiconductor quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Duc, Huynh Thanh; Foerstner, Jens; Meier, Torsten [Department of Physics and CeOPP, University Paderborn (Germany); Priyadarshi, Shekar; Racu, Ana Maria; Pierz, Klaus; Siegner, Uwe; Bieler, Mark [Physikalisch-Technische Bundesanstalt, Braunschweig (Germany)

    2010-07-01

    We compute photocurrents generated by femtosecond single-color laser pulses in non-centrosymmetric semiconductor quantum wells by combining a 14 x 14 k.p band structure theory with multi-band semiconductor Bloch equations. The transient photocurrents are investigated experimentally by measuring the associated Terahertz emission. The dependencies of the photocurrent and the Terahertz emission on the excitation conditions are discussed for (110)-oriented GaAs quantum wells. The comparison between theory and experiment shows a good agreement.

  7. Theoretical and experimental investigations on fracture statistics carried out at the IDIEM (Chile

    Directory of Open Access Journals (Sweden)

    Kittl, P.

    1986-09-01

    Full Text Available The high exigencies required for some structures owing to their responsability or their high cost have originated a new discipline that can be called Reability Engineering, which main aim is to determine the probability afforded by a machine to comply a requirement. This work contains a not fully detailed description of the topics studied by IDEM during those last years, within this field. Within it there are Fracture Statistics, which studies the probability for some structure to undergo plastic deformations, and the probability of the causes to occur, taken into account materials fatigue. It also includes a theoretical development of the fracture statistics, describing the specific-risk-of-fracture functions by means of integral equations, and the determination of their parameters and their uncertainties, when the functions have a known analytical form. Experimental researches range from the most brittle bodies, such as glass, almost brittle ones such as cement paste and to others that can admit plastic deformation, such as certain weldings, enlarging the study to fibro-composites and natural materials such as granite.

    Las altas exigencias requeridas para algunas estructuras de especial responsabilidad o de muy alto coste han dado origen a una nueva disciplina que puede denominarse Ingeniería de la Fiabilidad, cuyo principal objetivo es determinar la probabilidad con que un ingenio puede verificar una exigencia. En este trabajo se presenta una descripción, no muy detallada, de los tópicos tratados por el IDIEM, en estos últimos años, dentro de esta disciplina. Dentro de ella está la Mecánica Estadística de Fractura, que estudia la probabilidad de que una estructura se deforme plásticamente, y la probabilidad de ocurrencia de las causas, teniendo en cuenta la fatiga de los materiales. Se incluye un desarrollo teórico de la mecánica estadística de fractura, describiendo las funciones de riesgo específico de

  8. An Empirical Investigation into the Matching Problems among Game Theoretically Coordinating Parties in a Virtual Organization

    Directory of Open Access Journals (Sweden)

    Muhammad Tanweer Abdullah

    2010-03-01

    Full Text Available

    Virtual organization emerged as a highly flexible structure in response to the rapidly changing environment of 20th century. This organization consists of independently working parties that combine their best possible resources to exploit the emerging market opportunities. There are no formal control and coordination mechanisms employed by the classical hierarchical structures. Parties, therefore, manage their dependencies on each other through mutual understanding and trust.

    Mathematician John Nash, having significant contributions in Game Theory suggests that in every non-cooperative game there is at least one equilibrium point. At this point, according to him, every strategy of the player represents a response to the others’ strategies. Such equilibria could exist in a virtual organization, at which parties coordinate which each other to optimize their performance.

    Coordination/Matching problems are likely to arise among game theoretically coordinating parties in a virtual organization, mainly due to lack of binding agreements. By identifying and resolving these matching problems, virtual organizations could achieve efficiency and better coordination among parties.  

  9. THEORETICAL ASPECTS, EXPERIMENTAL INVESTIGATIONS AND EFFICIENCY IN USAGE OF HIGH-STRENGTH CONCRETE FOR BRIDGE STRUCTURES

    Directory of Open Access Journals (Sweden)

    G. D. Liakhevich

    2014-01-01

    Full Text Available In Belarus concrete with strength up to 60 MPA is used for construction. At the same time high strength concrete with compressive strength above 60 MPA is widely used in all industrially developed countries. High- strength concrete is included in regulatory documents of the European Union and that fact has laid a solid foundation for its application. High strength concrete is produced using highly dispersed silica additives, such as micro-silica and plasticizers (super-plasticizers with a water/cement (w/c ratio not greater than 0.4.Theoretical aspects of high-strength concrete for bridge structures have been studied in the paper. The paper shows a positive impact of highly dispersed additives on structure and physico-mechanical properties of cement compositions, namely: reduction of total porosity of a cement stone in concrete while increasing volumetric concentration and dispersion of a filler; binding of calcium hydroxide with the help of amorphised micro-silica; increased activity of mineral additives during their thin shredding; acceleration of the initial stage of chemical hardening of cement compositions with highly dispersed particle additives that serve as centers of crystallization; “binder-additive” cluster formation due to high surface energy of highly dispersed additive particles; hardening of surface area between a cement stone and aggregates in concrete; high-strength concretes are gaining strength much faster than conventional concretes.Technology of preparation and composition of high-strength concrete using highly dispersed mineral additives and super-plasticizer has been developed in the paper. This concrete will ensure a higher density, wa- ter-and gas tightness, increased resistance to aggressive environment, reduced consumption of concrete and reinforcement, reduced transport and installation weight, increased initial strength, early easing of shutters and preliminary compression, increased length of bridge spans

  10. Theoretical investigations of CO₂ and CH₄ sorption in an interpenetrated diamondoid metal-organic material.

    KAUST Repository

    Pham, Tony

    2014-05-29

    Grand canonical Monte Carlo (GCMC) simulations of CO2 and CH4 sorption and separation were performed in dia-7i-1-Co, a metal-organic material (MOM) consisting of a 7-fold interpenetrated net of Co(2+) ions coordinated to 4-(2-(4-pyridyl)ethenyl)benzoate linkers. This MOM shows high affinity toward CH4 at low loading due to the presence of narrow, close fitting, one-dimensional hydrophobic channels-this makes the MOM relevant for applications in low-pressure methane storage. The calculated CO2 and CH4 sorption isotherms and isosteric heat of adsorption, Qst, values in dia-7i-1-Co are in good agreement with the corresponding experimental results for all state points considered. The experimental initial Qst value for CH4 in dia-7i-1-Co is currently the highest of reported MOM materials, and this was further validated by the simulations performed herein. The simulations predict relatively constant Qst values for CO2 and CH4 sorption across all loadings in dia-7i-1-Co, consistent with the one type of binding site identified for the respective sorbate molecules in this MOM. Examination of the three-dimensional histogram showing the sites of CO2 and CH4 sorption in dia-7i-1-Co confirmed this finding. Inspection of the modeled structure revealed that the sorbate molecules form a strong interaction with the organic linkers within the constricted hydrophobic channels. Ideal adsorbed solution theory (IAST) calculations and GCMC binary mixture simulations predict that the selectivity of CO2 over CH4 in dia-7i-1-Co is quite low, which is a direct consequence of the MOM\\'s high affinity toward both CO2 and CH4 as well as the nonspecific mechanism shown here. This study provides theoretical insights into the effects of pore size on CO2 and CH4 sorption in porous MOMs and its effect upon selectivity, including postulating design strategies to distinguish between sorbates of similar size and hydrophobicity.

  11. Theoretical Investigations on the Elastic and Thermodynamic Properties of Rhenium Phosphide

    Science.gov (United States)

    Wei, Qun; Yan, Haiyan; Zhu, Xuanmin; Lin, Zhengzhe; Yao, Ronghui

    2016-01-01

    Structural, mechanical, and electronic properties of orthorhombic rhenium phosphide (Re2P) are systematically investigated by using first principles calculations. The elastic constants and anisotropy of elastic properties are obtained. The metallic character of Re2P is demonstrated by density of state calculations. The quasi-harmonic Debye model is applied to the study of the thermodynamic properties. The thermal expansion, heat capacities, and Grüneisen parameter on the temperature and pressure have been determined as a function of temperature and pressure in the pressure range from 0 to 100 GPa and the temperature range from 0 to 1600 K.

  12. Field emission properties of capped carbon nanotubes doped by alkali metals:a theoretical investigation

    Institute of Scientific and Technical Information of China (English)

    Jin Lei; Fu Hong-Gang; Xie Ying; Yu Hai-Tao

    2012-01-01

    The electronic structures and field emission properties of capped CNT55 systems with or without alkali metal atom adsorption were systematically investigated by density functional theory calculation.The results indicate that the adsorption of alkali metal on the center site of a CNT tip is energetically favorable.In addition,the adsorption energies increase with the introduction of the electric field.The excessive negative charges on CNT tips make electron emittance much easier and result in a decrease in work function.Furthermore,the inducing effect by positively charged alkali metal atoms can be reasonably considered as the dominant reason for the improvement in field emission properties.

  13. New materials based on carbazole for optoelectronic device applications:Theoretical investigation

    Institute of Scientific and Technical Information of China (English)

    K.Hasnaoui; H.Zgou; M.Hamidi; M.Bouachrine

    2008-01-01

    A quantum-chemical investigation on the structural and optoelectronic properties of two materials based on carbazole is carried out.The purpose is to display the effect of grafting the fluorine atoms on their optoelectronic and pbysico-chemical properties.In addition to solubility in the polar solvents and the modification in geometric parameters,the substitution of fluorine destabilizes the HOMO and LUMO levels,decreases the band gap energy and raises conjugation length.These properties suggest the substituted fluorine compound as a good candidate for optoelectronic applications.

  14. Theoretical investigations on the elastic and thermodynamic properties of rhenium phosphide

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Qun; Zhu, Xuanmin; Lin, Zhengzhe; Yao, Ronghui [Xidian Univ., Xi' an (China). School of Physics and Optoelectronic Engineering; Yan, Haiyan [Baoji Univ. of Arts and Sciences (China). Dept. of Chemistry and Chemical Engineering

    2016-04-01

    Structural, mechanical, and electronic properties of orthorhombic rhenium phosphide (Re{sub 2}P) are systematically investigated by using first principles calculations. The elastic constants and anisotropy of elastic properties are obtained. The metallic character of Re{sub 2}P is demonstrated by density of state calculations. The quasi-harmonic Debye model is applied to the study of the thermodynamic properties. The thermal expansion, heat capacities, and Grueneisen parameter on the temperature and pressure have been determined as a function of temperature and pressure in the pressure range from 0 to 100 GPa and the temperature range from 0 to 1600 K.

  15. Structural and Theoretical Investigation of Anhydrous 3,4,5-Triacetoxybenzoic Acid.

    Science.gov (United States)

    Carvalho, Paulo S; Almeida, Leonardo R; Araújo Neto, João H; Medina, Ana Carolina Q D; Menezes, Antonio C S; Sousa, José E F; Oliveira, Solemar S; Camargo, Ademir J; Napolitano, Hamilton B

    2016-01-01

    A comprehensive investigation of anhydrous form of 3,4,5-Triacetoxybenzoic acid (TABA) is reported. Single crystal X-ray diffraction, Thermal analysis, Fourier Transform Infrared spectroscopy (FTIR) and DFT calculations were applied for TABA characterization. This anhydrous phase crystallizes in the triclinic [Formula: see text] space group (Z' = 1) and its packing shows a supramolecular motif in a classical [Formula: see text] ring formed by acid-acid groups association. The phase stability is accounted in terms of supramolecular architecture and its thermal behaviour. Conformation search at B3LYP/6-311++G(2d,p) level of theory shows the existence of three stable conformers and the most stable conformation was found experimentally. The reactivity of TABA was investigated using the molecular orbital theory and molecular electrostatic potential. The calculation results were used to simulate the infrared spectrum. There is a good agreement between calculated and experimental IR spectrum, which allowed the assignment of the normal vibrational modes. PMID:27355378

  16. Theoretical investigation of ionic effects in actuation and sensing of IPMCs of various geometries

    Science.gov (United States)

    Stalbaum, Tyler; Nelson, Shelby E.; Palmre, Viljar; Kim, Kwang J.

    2015-04-01

    Ionic polymer-metal composite (IPMC) electromechanical and mechanoelectrical phenomena for rectangular and tube-shaped IPMC devices have been examined through simulation and experimental investigation. There is a specific focus on investigating the anion and cation effects in actuation versus sensing. Simulations were performed using COMSOL Multiphysics 4.3b. Sample IPMCs were fabricated in lab in the desired geometries by techniques described herein. The sample sizes were roughly 1 mm thick and 20-25 mm in length. Actuation and sensor experiments were performed with the samples and compared to simulation results, which exhibit good agreement for voltage and tip displacement measurements. Fundamental differences in the electromechanical and mechanoelectrical transductions of IPMCs are highlighted in the simulation results. These results display the negligible effect of anion motion in actuation as compared to during sensing. In actuation, the cation motion is dominated by an electric potential flux, and the anions move only slightly in accordance with the deformed polymer membrane. In sensing, the electric potential is induced by the ionic migration in the polymer, and both cation and anion concentration variations are of similar magnitudes.

  17. Interactions of small gold clusters, Aun (n=1-3), with graphyne: theoretical investigation.

    Science.gov (United States)

    Azizi, Elmira; Tehrani, Zahra Aliakbar; Jamshidi, Zahra

    2014-11-01

    The interactions of gold atom and clusters (Au2 and Au3) with the active sites of graphyne (GY) have been investigated using density functional theory (PBE, PBE-D3, and B3LYP-D3). In order to compare performance of DFT functional (BP86, PBE, TPSSh, B3LYP, PBE-D3, TPSSh-D3, and B3LYP-D3), the interactions of Au2 with various functional groups such as -sp, -sp(2) and aromatic sp(2) carbon atoms, -sp, -sp(2) and aromatic sp(2)-bonds have been investigated and also compared with the ab initio MP2 results. Additionally, the nature of interactions for graphyne-Au2 complexes are interpreted by means of the natural bond orbital (NBO), the quantum theory of atoms in molecules (QTAIM) and energy decomposition analysis (EDA) and compared with those of related graphene-Au2. This study suggests that graphyne shows complex behavior in comparison to those of graphene and could also be useful in modeling of the next generation electronic devices.

  18. Theoretical and experimental investigation into anti-idling A/C system for trucks

    International Nuclear Information System (INIS)

    Highlights: • A mathematical model is developed and verified using a built test-bed. • Thermal and performance characteristics of an anti-idling truck A/C system are investigated. • It is shown that variable speed fans have significant effects on the COP in different conditions. • A point of optimum COP can be found by changing the fans speed for any operating condition. • Anti-idling A/C systems equipped to variable speed control can significantly save environment. - Abstract: In this study, a recently developed truck anti-idling air conditioning (A/C) system is investigated. A mathematical model is developed to simulate the thermodynamic and heat transfer characteristics of the A/C system and calculate the coefficient of performance (COP). Utilizing environmental chambers and a number of measuring equipment, an experimental setup is built to verify the accuracy of the mathematical model and to perform a comprehensive study on the performance of the system for a wide range of operating conditions. A good agreement between the simulation and the experimental data, with a maximum discrepancy of 10.6%, is achieved. The results show a range of 0.5–1.7 for the system COP under a variety of operating condition. The parametric study shows that for any cooling demand, ambient and indoor air temperatures, there is a point of optimum COP that can be achieved by adjusting the condenser and evaporator fans speed

  19. Theoretical investigation of electronic and magnetic properties of HoRh layers

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, Sidi Bouzid, Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Bahmad, L. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); El Moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

    2013-10-15

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the HoRh layers. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two sites of Ho. Magnetic moment considered to lie along (001) axes are computed. The data obtained from the ab initio calculations are then used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange integrals between the magnetic atoms in the same sites are given by using mean field theory. The HTSEs of the magnetic susceptibility of HoRh layers spin-S through the Ising model for HoRh layers, are studied to tenth order series in β=1/k{sub B}T. The critical exponent γ associated with the magnetic susceptibility is deduced for two models. - Highlights: • Ab initio calculations is using to investigate both electronic and magnetic properties of the HoRh layers. • Obtained data from ab initio calculations are used as input for the HTSEs. • The Néel temperature is obtained for HoRh layers.

  20. Theoretical investigation of superconductivity in MgB2-xCx alloys

    Science.gov (United States)

    Sharma, Gargee; Sharma, Smita

    2016-05-01

    In this paper we investigated the superconducting properties of MgB2-xCx alloys where x is the concentration (0.0, 0.03, 0.11 and 0.20). The superconducting state parameters, namely, the electron-phonon coupling strength (λ), Coulomb pseudopotential (μ*), transition temperature (Tc), isotope effect exponent (α) and interaction strength (NoV) of MgB2-xCx alloys have been investigated in the BCS-Eliashberg-McMillan framework, as modified for MgB2-xCx alloys. Pseudo ions with average properties have been considered to replace different types of ions in the system. It is observed that all the superconducting parameters go on decreasing as the concentration of C is increased. The magnitudes of λ and Tc indicate that MgB2-xCx is strong-to-intermediate coupling superconductor. It is also observed that Tc is composition dependent. Present computations yield almost linear variation of Tc with concentration x of C in the MgB2-xCx system, which is in agreement with the experimental data. A linear Tc equation is proposed by fitting the present results.

  1. Structural and Theoretical Investigation of Anhydrous 3,4,5-Triacetoxybenzoic Acid.

    Directory of Open Access Journals (Sweden)

    Paulo S Carvalho

    Full Text Available A comprehensive investigation of anhydrous form of 3,4,5-Triacetoxybenzoic acid (TABA is reported. Single crystal X-ray diffraction, Thermal analysis, Fourier Transform Infrared spectroscopy (FTIR and DFT calculations were applied for TABA characterization. This anhydrous phase crystallizes in the triclinic [Formula: see text] space group (Z' = 1 and its packing shows a supramolecular motif in a classical [Formula: see text] ring formed by acid-acid groups association. The phase stability is accounted in terms of supramolecular architecture and its thermal behaviour. Conformation search at B3LYP/6-311++G(2d,p level of theory shows the existence of three stable conformers and the most stable conformation was found experimentally. The reactivity of TABA was investigated using the molecular orbital theory and molecular electrostatic potential. The calculation results were used to simulate the infrared spectrum. There is a good agreement between calculated and experimental IR spectrum, which allowed the assignment of the normal vibrational modes.

  2. Nonlinear optical switching behavior in the solid state: A theoretical investigation on anils

    KAUST Repository

    Ségerie, Audrey

    2011-09-13

    The linear (π(1)) and second-order nonlinear (π(2)) optical properties of two anil crystals, [N-(4-hydroxy)-salicylidene-amino-4-(methylbenzoate) and N-(3,5-di-tert- butylsalicylidene)-4-aminopyridine, denoted 4A and 4P, respectively], as well as the optical contrasts upon switching between their enol (E) and keto (K) forms, have been investigated by combining the molecular responses calculated using quantum chemistry methods and an electrostatic interaction scheme to account for the local field effects. It is found that intermolecular interactions impact differently the K/E optical contrasts in the two systems, which illustrates the importance of the supramolecular organization on the macroscopic responses. In 4A, the surrounding effects on the (hyper)polarizabilities are similar in the enol and keto forms, leading to optical contrasts very close to those of the isolated molecule. In contrast, an enhancement of the second-order susceptibility is observed in the keto form of 4P, leading to a large π(2)(K)/π(2)(E) contrast. Moreover, the π(2)(4A)/π(2)(4P) ratio for the most stable enol forms is obtained to be in good agreement with previous experimental investigations, which supports the reliability of the computational procedure. © 2011 American Chemical Society.

  3. Gas chromatography-mass spectrometry in the investigation of on-column dehydration of steroid hormones during gas-liquid chromatography.

    Science.gov (United States)

    Trafford, D J; Coldwell, R D; Makin, H L

    1991-01-01

    Some underivatized steroids when injected onto conventional packed columns for gas-liquid chromatography underwent varying degrees of dehydration. This problem was traced to the presence of small pieces of broken glass on the top of the column at the point of injection. This observation provoked an examination of the effect of pre-column dehydration on a number of different types of steroids. Powdered aluminium was placed in the injection liner of a Hewlett-Packard gas chromatograph fitted with an HP1 capillary column connected to a mass selective detector, and injections were made using a new high temperature septumless injection system at temperatures between 200 and 400 degrees C. 5 alpha-androstan-3 alpha-ol, a simple monofunctional C19 steroid chosen as a model to establish optimum conditions, underwent dehydration at injection temperatures greater than 250 degrees C and the product reached a maximum at 400 degrees C when no unchanged steroid was present. Monohydroxylated androgens and oestrogens underwent dehydration at 400 degrees C producing products whose mass spectra indicated they were monenes, although the position of the double bond could not be assigned. Polyfunctional androgens and oestrogens and corticosteroids underwent complex changes producing a number of products some of whose structures could not be determined. The dehydration products had the advantage that they had relatively intense high mass ions and for suitable steroids this might provide enhanced sensitivity of detection during mass fragmentography. In such cases dehydration was reproducible and straight line standard curves were obtained. C27 and C28 secosteroids (vitamins D2 and D3) and some of their metabolites (e.g. 25-hydroxyvitamin D) underwent efficient dehydration, again producing products with intense molecular ions. In the case of 24,25-dihydroxyvitamin D3 and 25,26-dihydroxyvitamin D3, dehydration produced different products which were easily resolved in the chromatographic

  4. Theoretical and Experimental Investigation of the Nonlinear Behavior of an Electrostatically Actuated In-Plane MEMS Arch

    KAUST Repository

    Ramini, Abdallah H.

    2016-05-02

    We present theoretical and experimental investigation of the nonlinear behavior of a clamped-clamped in-plane MEMS arch when excited by a DC electrostatic load superimposed to an AC harmonic load. Experimentally, a case study of in-plane silicon micromachined arch is examined and its mechanical behavior is measured using optical techniques. An algorithm is developed to extract the various parameters, such as the induced axial force and the initial rise, needed to model the behavior of the arch. A softening spring behavior is observed when the excitation is close to the first resonance frequency due to the quadratic nonlinearity coming from the arch geometry and the electrostatic force. Also, a hardening spring behavior is observed when the excitation is close to the third (second symmetric) resonance frequency due to the cubic nonlinearity coming from mid-plane stretching. Dynamic snap-through behavior is also reported for larger range of electric loads. Theoretically, a multi-mode Galerkin reduced order model is utilized to simulate the arch behavior. General agreement is reported among the theoretical and experimental data.

  5. Structure and spectromagnetic properties of the superoxide radical adduct of DMPO in water: elucidation by theoretical investigations.

    Science.gov (United States)

    Houriez, Céline; Ferré, Nicolas; Siri, Didier; Tordo, Paul; Masella, Michel

    2010-09-16

    In the field of spin trapping chemistry, the design of more efficient radical traps can be assisted by the development of theoretical methods able to give a quantitative evaluation of the electron paramagnetic resonance (EPR) spectrum features of the spin-adduct radical, even before initiating the experimental work. The superoxide radical adduct of the 5,5-dimethyl-1-pyrroline-N-oxide nitrone (DMPO-OOH) has been reported in a huge number of papers devoted to the study of the oxidative stress. Here, we present for the first time the theoretical study of DMPO-OOH in an explicit water solution, based on the combined QM/MM//MD protocol we recently proposed, featuring a full coupling between the solute and all the explicit water molecules. Our results show that the DMPO-OOH EPR spectrum, whose interpretation is still debated, can be explained in the light of two sites in chemical exchange, in agreement with the most recent experimental data. Moreover, we demonstrate that each site consists of an equilibrium between the two main 5-membered ring conformations of DMPO-OOH. We provide also an analysis of the solvent contribution to the hyperfine coupling constants (hcc's) as well as an exhaustive study of the possible relationship between the hcc's and the main structural characteristics of DMPO-OOH. Our QM/MM//MD protocol appears thus to be an accurate theoretical tool allowing the investigation of the magnetic properties of large nitroxide spin adducts in complex environments. PMID:20722404

  6. Theoretical investigation of a semiconductor ring laser driven by Chua's oscillator

    Science.gov (United States)

    Takougang Kingni, Sifeu; Woafo, Paul

    2013-06-01

    The modeling and numerical investigation of the dynamical behavior of a semiconductor ring laser (SRL) driven by Chua's oscillator are reported. By increasing the coupling strength between the SRL and Chua's oscillator at a fixed bias current, the SRL exhibits an intermittency route to anti-phase chaos. However, for a fixed value of the coupling strength, we report a period-doubling route to out-of-phase and anti-phase chaos when varying one of the parameters of the Chua's oscillator are reported. We also demonstrate that a SRL driven by the chaotic output of Chua's oscillator generates a more complex chaos compared to the one found in a SRL subject to a sinusoidally modulated current. This new way of modulation of semiconductor lasers would not only bring a general benefit in the physical equipment and reduce their cost but could have an impact for some relevant engineering applications.

  7. A theoretical and experimental investigation on the adsorption of pentacene on the Cu(322) surface

    Science.gov (United States)

    Matos, Jeronimo; Sauvage-Simkin, Michele; Coati, Alessandro; Garreau, Yves; Vlad, Alina; Muller, Kathrin; Bendounan, Azzedine; Kara, Abdelkader

    In this study, complementary techniques including density functional theory (DFT), grazing incidence x-ray diffraction (GIXD), and scanning tunneling microscopy (STM) are used to study the surface distortions induced by the adsorption of pentacene on the stepped Cu(322) surface. GIXD measurements are performed for the clean Cu(322) surface and at various coverages of pentacene, up to one monolayer. For the one monolayer case, reciprocal space maps from GIXD measurement suggest the reconstruction of the steps to double the step width and height, with two pentacene molecules present at each terrace. Complementary DFT calculations are carried out, with and without the self-consistent inclusion of vdW interactions, using the optB88-vdW and PBE functionals. Our investigation illustrates a prototype method for conducting future benchmarking studies to assess the accuracy of the current self-consistent vdW functionals when applied to organic molecule adsorption.

  8. THEORETICAL INVESTIGATION ON BY-ONLY-CURRENT ELECTROMAGNETIC SEPARATION OF INCLUSION FROM MOLTEN METALS

    Institute of Scientific and Technical Information of China (English)

    B.W. Zhang; Z.M. Ren; Y.B. Zhong; K. Deng; K.D. Xu

    2002-01-01

    The electromagnetic field under applied AC and DC current in round and rectangularpipe was systematically investigated, then a concept of "equivalent current density"was proposed for evaluating the inhomogeneous electromagnetic pinch force, and themono-component removal efficiency and the overall removal efficiency of inclusionwere formulated. It is founded that flat pipe is superior to round pipe for the electro-magnetic removal of inclusion, and DC current can get a higher removal efficiencythan AC current due to absence of skin phenomenon. Under usual condition, a re-moval efficiency of 52% for 10μm inclusion or more than 92% for 20μm inclusioncan be achieved by imposing a current density of 3× 106A/m2 in a fiat pipe.

  9. Investigation of the theoretical load alleviation potential using trailing edge flaps controlled by inflow data

    DEFF Research Database (Denmark)

    Fischer, Andreas; Aagaard Madsen, Helge

    2016-01-01

    A novel control concept for fatigue load reduction with trailing edge flaps based on the measurement of the inflow locally on the blade was presented. The investigation was conducted with the aeroelastic code HAWC2. The aerodynamic modelling in the code is based on blade element momentum theory...... in conditions with strong wind shear. The demands for the flap actuator in terms of deflection angles was ±10°. The requirements in terms of the flap deflection velocity depend mainly on the inflow turbulence intensity. The maximum value was±40°s-1 for 20% inflow turbulence intensity. Unsteady aerodynamic...... effects seem to be negligible. Copyright © 2015 John Wiley & Sons, Ltd....

  10. Theoretical Investigation of Supported Utra-Thin Cobalt/Nickel/Iron/Manganese Oxides

    Science.gov (United States)

    Bajdich, Michal; García Melchor, Max; Vojvodic, Alexandra

    In the last decade, a number of experiments have shown that ultra-thin layers of transition metal oxides (TMOs) can be stabilized when interfaced with precious metal supports such as Au(111) and Pt(111) or Ir(100). Moreover, gold supported Co/Ni/Mn-based catalysts have been experimentally proven to exhibit higher oxygen evolution reaction (OER) activities than other metal supported oxide catalysts. However, the synergistic effect of contact with gold support is yet to be fully understood. In this talk, I will report on our recent investigation of thermodynamic stability and and high water reactivity of ultra-thin cobalt oxide nanoislands supported on Au(111). Furthermore, the stability trends, scaling of the metal-support interaction and charge transfer of several Mn/Fe/Co/Ni supported oxides on all FCC(111) metals will be analyzed. The type and role of different edge sites for the OER activity of these nanoislands will be discussed.

  11. An experimental and theoretical investigation on torrefaction of a large wet wood particle.

    Science.gov (United States)

    Basu, Prabir; Sadhukhan, Anup Kumar; Gupta, Parthapratim; Rao, Shailendra; Dhungana, Alok; Acharya, Bishnu

    2014-05-01

    A competitive kinetic scheme representing primary and secondary reactions is proposed for torrefaction of large wet wood particles. Drying and diffusive, convective and radiative mode of heat transfer is considered including particle shrinking during torrefaction. The model prediction compares well with the experimental results of both mass fraction residue and temperature profiles for biomass particles. The effect of temperature, residence time and particle size on torrefaction of cylindrical wood particles is investigated through model simulations. For large biomass particles heat transfer is identified as one of the controlling factor for torrefaction. The optimum torrefaction temperature, residence time and particle size are identified. The model may thus be integrated with CFD analysis to estimate the performance of an existing torrefier for a given feedstock. The performance analysis may also provide useful insight for design and development of an efficient torrefier.

  12. X-band Dielectric Loaded Rf Driven Accelerator Structures Theoretical And Experimental Investigations

    CERN Document Server

    Zou, P

    2001-01-01

    An important area of application of high-power radio frequency (RF) and microwave sources is particle acceleration. A major challenge for the current worldwide research and development effort in linear accelerator is the search for a compact and affordable very-high-energy accelerator technology for the next generation supercolliders. It has been recognized for sometime that dielectric loaded accelerator structures are attractive candidates for the next generation very-high-energy linear accelerators, because they possess several distinct advantages over conventional metallic iris- loaded accelerator structures. However, some fundamental issues, such as RF breakdown in the dielectric, Joule heating, and vacuum properties of dielectric materials, are still the subjects of intense investigation, requiring the validation by experiments conducted at high power levels. An X-band traveling-wave accelerator based on dielectric-lined waveguide has been designed and constructed. Numerical calculation, bench measuremen...

  13. Synthesis, single crystal structure, Hirshfeld surface and theoretical investigations on pyrimidine derivative

    Science.gov (United States)

    Dhandapani, A.; Manivarman, S.; Subashchandrabose, S.

    2016-07-01

    Nonlinear optical organic crystal of ethyl-6-(chloromethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylatemonohydrate (CHMTM) were grown by the slow evaporation technique. Structural characterization was made by X-ray diffraction method, further characterized by FT-IR, FT-Raman, and NMR spectra. The equilibrium geometry and harmonic vibrational wavenumbers were computed using Density Functional Theory (DFT) method. The vibrational assignments were carried out with the help of potential energy distribution (PED) analysis. The intermolecular interactions of the crystal structure were analyzed using Hirshfeld surface and fingerprint analysis. Charge transfer analyzed with the help of NBO analysis. The nonlinear optical properties (NLO) and energy gap (Eg) analysis were also investigated.

  14. Energy shift of collective electron excitations in highly corrugated graphitic nanostructures: Experimental and theoretical investigation

    Energy Technology Data Exchange (ETDEWEB)

    Sedelnikova, O. V., E-mail: o.sedelnikova@gmail.com; Bulusheva, L. G.; Okotrub, A. V. [Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, 3 Acad. Lavrentiev Ave., Novosibirsk 630090 (Russian Federation); Novosibirsk State University, 2 Pirogov Str., Novosibirsk 630090 (Russian Federation); Tomsk State University, 36 Lenina Ave., Tomsk 634050 (Russian Federation); Asanov, I. P. [Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, 3 Acad. Lavrentiev Ave., Novosibirsk 630090 (Russian Federation); Novosibirsk State University, 2 Pirogov Str., Novosibirsk 630090 (Russian Federation); Yushina, I. V. [Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, 3 Acad. Lavrentiev Ave., Novosibirsk 630090 (Russian Federation)

    2014-04-21

    Effect of corrugation of hexagonal carbon network on the collective electron excitations has been studied using optical absorption and X-ray photoelectron spectroscopy in conjunction with density functional theory calculations. Onion-like carbon (OLC) was taken as a material, where graphitic mantle enveloping agglomerates of multi-shell fullerenes is strongly curved. Experiments showed that positions of π and π + σ plasmon modes as well as π → π* absorption peak are substantially redshifted for OLC as compared with those of highly ordered pyrolytic graphite and thermally exfoliated graphite consisted of planar sheets. This effect was reproduced in behavior of dielectric functions of rippled graphite models calculated within the random phase approximation. We conclude that the energy of electron excitations in graphitic materials could be precisely tuned by a simple bending of hexagonal network without change of topology. Moreover, our investigation suggests that in such materials optical exciton can transfer energy to plasmon non-radiatively.

  15. Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethane

    DEFF Research Database (Denmark)

    Jørgensen, Solvejg; Gross, Allan

    2009-01-01

      The reaction mechanisms between ammonia and two secondary organic aerosol (SOA) precursors from ozonolysis of alkenes - namely the secondary ozonide (SOZ) and hydroxyl substituted ester (HSE) have been investigated using quantum mechanics calculations. For the reaction between ammonia and SOZ......, three reaction channels were found (i) an aldehyde, a hydrogen peroxide and an imine, (ii) two aldehydes and a hydroxylamine, (iii) a hydroxyalkyl hydroperoxide and an imine. For the reaction involving the HSE the reaction products are an aldehyde, carboxylic acid and ammonia. The B3LYP method with 6......-311++G(2d,2p) basis set was employed for the geometry optimisation of the stationary points.  Gaussian 2 and Gaussian 3 levels of theory have been used to optimise and refine the energy. From an energetic point of view, it is concluded that the reaction between ammonia and HSE is in favour compared...

  16. Theoretical Investigation on the Adsorption of Ag+ and Hydrated Ag+ Cations on Clean Si(111)Surface

    Institute of Scientific and Technical Information of China (English)

    SHENG Yong-Li; LI Meng-Hua; WANG Zhi-Guo; LIU Yong-Jun

    2008-01-01

    In this paper,the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111)surface were investigated by using cluster(Gaussian 03)and periodic(DMol3)ab initio calculations.Si(111)surface was described with cluster models(Si14H17 and Si22H21)and a four-silicon layer slab with periodic boundary conditions.The effect of basis set superposition error(BSSE)was taken into account by applying the counterpoise correction.The calculated results indicated that the binding energies between hydrated Ag+ cations and clean Si(111)surface are large,suggesting a strong interaction between hydrated Ag+ cations and the semiconductor surface.With the increase of number,water molecules form hydrogen bond network with one another and only one water molecule binds directly to the Ag+ cation.The Ag+ cation in aqueous solution will safely attach to the clean Si(111)surface.

  17. Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethene

    Science.gov (United States)

    Jørgensen, Solvejg; Gross, Allan

    2009-07-01

    The reaction mechanisms between ammonia and two secondary organic aerosol (SOA) precursors from ozonolysis of alkenes - namely the secondary ozonide (SOZ) and hydroxyl substituted ester (HSE) have been investigated using quantum mechanics calculations. For the reaction between ammonia and SOZ, three reaction channels were found (i) an aldehyde, a hydrogen peroxide and an imine, (ii) two aldehydes and a hydroxylamine, (iii) a hydroxyalkyl hydroperoxide and an imine. For the reaction involving the HSE the reaction products are an aldehyde, carboxylic acid and ammonia. The B3LYP method with 6-311++G(2d,2p) basis set was employed for the geometry optimisation of the stationary points. Gaussian 2 and Gaussian 3 levels of theory have been used to optimise and refine the energy. From an energetic point of view, it is concluded that the reaction between ammonia and HSE is in favour compared to the one with the SOZ.

  18. Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethene

    International Nuclear Information System (INIS)

    The reaction mechanisms between ammonia and two secondary organic aerosol (SOA) precursors from ozonolysis of alkenes - namely the secondary ozonide (SOZ) and hydroxyl substituted ester (HSE) have been investigated using quantum mechanics calculations. For the reaction between ammonia and SOZ, three reaction channels were found (i) an aldehyde, a hydrogen peroxide and an imine, (ii) two aldehydes and a hydroxylamine, (iii) a hydroxyalkyl hydroperoxide and an imine. For the reaction involving the HSE the reaction products are an aldehyde, carboxylic acid and ammonia. The B3LYP method with 6-311++G(2d,2p) basis set was employed for the geometry optimisation of the stationary points. Gaussian 2 and Gaussian 3 levels of theory have been used to optimise and refine the energy. From an energetic point of view, it is concluded that the reaction between ammonia and HSE is in favour compared to the one with the SOZ.

  19. Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethene

    Energy Technology Data Exchange (ETDEWEB)

    Jorgensen, Solvejg, E-mail: solvejg@kemi.ku.dk [Copenhagen Center of Atmospheric Research, Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen O (Denmark); Gross, Allan, E-mail: agr@dmi.dk [Research Department, Danish Meteorological Institute, Lyngbyvej 100, DK-2100 Copenhagen O (Denmark)

    2009-07-30

    The reaction mechanisms between ammonia and two secondary organic aerosol (SOA) precursors from ozonolysis of alkenes - namely the secondary ozonide (SOZ) and hydroxyl substituted ester (HSE) have been investigated using quantum mechanics calculations. For the reaction between ammonia and SOZ, three reaction channels were found (i) an aldehyde, a hydrogen peroxide and an imine, (ii) two aldehydes and a hydroxylamine, (iii) a hydroxyalkyl hydroperoxide and an imine. For the reaction involving the HSE the reaction products are an aldehyde, carboxylic acid and ammonia. The B3LYP method with 6-311++G(2d,2p) basis set was employed for the geometry optimisation of the stationary points. Gaussian 2 and Gaussian 3 levels of theory have been used to optimise and refine the energy. From an energetic point of view, it is concluded that the reaction between ammonia and HSE is in favour compared to the one with the SOZ.

  20. Theoretical Investigation of Uniform and Non-uniform Penetrable Sphere Fluid

    Institute of Scientific and Technical Information of China (English)

    ZHOU Shi-Qi

    2006-01-01

    A bridge function approximation is proposed for a single-component fluid consisting of penetrable sphere interacting via a potential that remains finite and constant for center-center distance smaller than the particle diameter and is zero otherwise. The radial distribution function from the Ornstein-Zernike integral equation combined with the present bridge function approximation is in satisfactory agreement with the corresponding simulation data for all of the investigated state points. The presently calculated excess Helmholtz free energy respectively based on virial route and compressibility route is highly self-consistent, and is in very good agreement with simulational results for the case of low temperatures. The present bridge function approximation, combined with the bridge density functional approximation,can reproduce very accurately density profiles of the penetrable sphere fluid confined in a hard spherical cavity for all the cases where simulational results are available.

  1. Experimental and theoretical investigation of semiconductor optical amplifier (SOA) based all-optical switches

    DEFF Research Database (Denmark)

    Nielsen, Mads Lønstrup

    2004-01-01

    , consisting of an SOA and an asymmetric MZI filter, is analyzed in the small-signal regime, and the obtainable modulation bandwidth is expressed analytically. A new optical spectrum approach to small signal analysis is introduced, and is used to assess the bandwidth enhancing effect of different optical......This thesis analyzes semiconductor optical amplifier (SOA) based all-optical switches experimentally and through numerical simulations. These devices are candidates for optical signal processing functionalities such as wavelength conversion, regeneration, and logic processing in future transparent...... optical networks. The factors governing the modulation bandwidth of SOAs are determined, and schemes for reducing detrimental patterning effects are discussed. Three types of SOA-based switches are investigated numerically: so-called standardmode and differential-mode switches, and the filtering assisted...

  2. Theoretical investigation of electronic and magnetic properties of MnAu layers

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, BP 63, 46000, Sidi Bouzid, Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Neel, CNRS et Universite Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Bahmad, L. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco)

    2013-01-15

    Self-consistent ab initio calculations, based on the density functional theory (DFT) approach and using the full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the MnAu layers. Polarized spin and spin-orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn layers. Magnetic moment considered to lie along a axes are computed. The data obtained from the ab initio calculations are then used as input for the high temperature series expansions (HTSEs) calculation to compute other magnetic parameters. The exchange integrals between the magnetic atoms in the same layer and between the magnetic atoms in the bilayers adjacent are given by using mean field theory. The HTSEs of the magnetic susceptibility of MnAu antiferromagnetic spin-S through two model: Ising and XY layers consisting of l=2, 3, 4, 5, 6 and bulk ({infinity}) interacting layers, are studied to sixth order series in {beta}=1/k{sub B}T obtained for free-surface boundary conditions. The effects of finite size on critical-point behavior are studied by extrapolation of the high-temperature series. The Neel temperature T{sub N}(l) as a function of the number of l spin layers is obtained by HTSEs of the magnetic susceptibility series by using the Pade approximant method and by MFT theory. The critical exponent {gamma} associated with the magnetic susceptibility is deduced. T{sub N}(l) for the l-layers are estimated from the divergence of the staggered susceptibility with an exponent for Ising model of {gamma}(1)=2.96, and for XY model of {gamma}(2)=2.82, which is consistent with the basic assumptions of scaling laws. Our estimates for the shift exponent of the Neel temperature for the two models are obtained. - Highlights: Black-Right-Pointing-Pointer ab initio calculations is using to investigate both electronic and magnetic properties of the MnAu layers. Black

  3. Experimental and theoretical investigation of [Al(PCr)(H2O)] complex in aqueous solution

    Science.gov (United States)

    Tenório, Thaís; Lopes, Damiana C. N.; Silva, Andréa M.; Ramos, Joanna Maria; Buarque, Camilla D.

    2014-01-01

    Phosphocreatine is a phosphorylated creatine molecule synthesized in the liver and transported to muscle cells where it is used for the temporary storage of energy. In Alzheimer's disease, the capture of glucose by cells is impaired, which negatively affects the Krebs cycle, leading to problems with the generation of phosphocreatine. Furthermore, the creatine-phosphocreatine system, regulated by creatine kinase, is affected in the brains of Alzheimer's disease patients. Aluminum ions are associated with Alzheimer's disease. Al(III) decreases cell viability and increases the fluidity of the plasma membrane, profoundly altering cell morphology. In this study, one of the complexes formed by Al(III) and phosphocreatine in aqueous solution was investigated by potentiometry, 31P and 27Al NMR, Raman spectroscopy and density functional theory (DFT) calculations. The log KAlPCr value was 11.37 ± 0.03. Phosphocreatine should act as a tridentate ligand in this complex. The 27Al NMR peak at 48.92 ppm indicated a tetrahedral molecule. The fourth position in the arrangement was occupied by a coordinated water molecule. Raman spectroscopy, 31P NMR and DFT calculations (DFT:B3LYP/6-311++G**) indicated that the donor atoms are oxygen in the phosphate group, the nitrogen of the guanidine group and the oxygen of the carboxylate group. Mulliken charges, NBO charges, frontier molecular orbitals, electrostatic potential contour surfaces and mapped electrostatic potential were also examined.

  4. Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes

    Directory of Open Access Journals (Sweden)

    Michael Mananghaya

    2012-01-01

    Full Text Available An important technique to increase the solubility and reactivity of carbon nanotube is through functionalization. In this study, the effects of functionalization of some single-walled carbon nanotubes (SWCNTs were investigated with the aid of density functional theory. The SWCNT model used in the study consists of a finite, (5, 0 zigzag nanotube segment containing 60 C atoms with hydrogen atoms added to the dangling bonds of the perimeter carbons. There are three water-dispersible SWCNTs used in this study that were functionalized with (a formic acid, as a model of carboxylic acid, (b isophthalic acid, as a model aromatic dicarboxylic acid, and (c benzenesulfonic acid, as a model aromatic sulfonic acid. Binding energies of the organic radicals to the nanotubes are calculated, as well as the HOMO-LUMO gaps and dipole moments of both nanotubes and functionalized nanotubes. Binding was found out to be thermodynamically favorable. The functionalization increases the electrical dipole moments and results in an enhancement in the solubility of the nanotubes in water manifested through favorable changes in the free energies of solvation. This should lower the toxicity of nanotubes and improve their biocompatibility.

  5. Theoretical investigation on H abstraction reaction mechanisms and rate constants of Isoflurane with the OH radical

    Science.gov (United States)

    Ren, Hongjiang; Li, Xiaojun

    2015-12-01

    The mechanism of H abstraction reactions for Isoflurane with the OH radical was investigated using density functional theory and G3(MP2) duel theory methods. The geometrical structures of all the species were fully optimised at B3LYP/6-311++G** level of theory. Thermochemistry data were obtained by utilising the high accurate model chemistry method G3(MP2) combined with the standard statistical thermodynamic calculations. Gibbs free energies were used for the reaction channels analysis. All the reaction channels were confirmed throughout the intrinsic reaction coordinate analysis. The results show that two channels were obtained, which correspond to P(1) and P(2) with the respective activation barriers of 63.03 and 54.82 kJ/mol. The rate constants for the two channels over a wide temperature range of 298.15-2000 K were predicted and the calculated data are in agreement with the experimental one. The results show that P(2) is the dominant reaction channel under 800 K and above 800 K, it can be found that P(1) will be more preferable reaction channel.

  6. Theoretical and practical investigation into sustainable metal joining process for the automotive industry

    International Nuclear Information System (INIS)

    Currently there are about 4300 weld points on the average steel vehicle. Errors and problems due to tip damage and wear can cause great losses due to production line downtime. Current industrial monitoring systems check the quality of the nugget after processing 15 cars average once every two weeks. The nuggets are examined off line using a destructive process, which takes approximately 10 days to complete causing a long delay in the production process. In this paper a simulation results using software package, SORPAS, will be presented to determined the sustainability factors in spot welding process including Voltage, Current, Force, Water cooling rates, Material thicknesses and usage. The experimental results of various spot welding processes will be investigated and reported. The correlation of experimental results shows that SORPAS simulations can be used as an off line measurement to reduce factory energy usage. This paper also provides an overview of electrode current selection and its variance over the lifetime of the electrode tip, and describes the proposed analysis system for the selection of welding parameters for the spot welding process, as the electrode tip wears.

  7. Experimental and theoretical investigation of the iron core transformer for the EXTRAP T1 device

    International Nuclear Information System (INIS)

    The possibility of driving the discharge current of the toroidal EXTRAP T1 device, using the iron core transformer, is investigated. It is shown that the breakdown voltage 20 kV can be supplied, along the zero line of the vacuum magnetic field, at a time shorter than 1 μs. this is made possible by the transient build-up of the magnetic field in the iron core laminations. The plasma current rise time is determined by the evolution of the inductance and resistance of the discharge. This enables the plasma current to be built up to an amplitude I(sub)p=50 kA within 10-15 μs and sustained at this value during a steady-state period of 100 μs. The premagnetized iron core of the cross-sectional area 0.16 m2 is sufficient to provide the necessary flux swing, if the saturation induction is not lower than 1 T. It is further concluded that the SiFe lamination is adequate for the present application. However, to reduce the stray field interfering with the zero line of the octupole field, a lamination of thickness d < 0.1 mm with high resistivity should be employed. The interlamination voltage should be reduced by segmenting the core. The steady-state is supplied by an 0.4Ω, 20 kV artificial line consisting of 20 μF capacitive elements. (author)

  8. Theoretical investigation of the band structure of picene single crystals within the GW approximation

    Science.gov (United States)

    Yanagisawa, Susumu; Morikawa, Yoshitada; Schindlmayr, Arno

    2014-01-01

    We investigate the band dispersion and related electronic properties of picene single crystals within the GW approximation for the electronic self-energy. The width of the upper highest occupied molecular orbital (HOMOu) band along the Γ-Y direction, corresponding to the b crystal axis in real space along which the molecules are stacked, is determined to be 0.60 eV and thus 0.11 eV larger than the value obtained from density-functional theory. As in our recent study of rubrene using the same methodology [S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, Phys. Rev. B 88, 115438 (2013)], this increase in the bandwidth is due to the strong variation of the GW self-energy correction across the Brillouin zone, which in turn reflects the increasing hybridization of the HOMOu states of neighboring picene molecules from Γ to Y. In contrast, the width of the lower HOMO (HOMOl) band along Γ-Y remains almost unchanged, consistent with the fact that the HOMOl(Γ) and HOMOl(Y) states exhibit the same degree of hybridization, so that the nodal structure of the wave functions and the matrix elements of the self-energy correction are very similar.

  9. Theoretical Investigation of the Optical Spectra of Organic Compounds in Natural Surrounding

    Science.gov (United States)

    Pomogaev, V. A.; Artyukhov, V. Ya.

    2016-08-01

    The hybrid multiscale approximation based on molecular dynamics, quantum mechanics, and statistical theory is used to generate profiles of electronic vibrational absorption and fluorescence bands of some organic compounds and biological objects whose photophysical properties specifically depend on external conditions. A temperature dependence of the spectrum width and intensity of transition to the long-wavelength band of benzene surrounded by cyclohexane molecules is demonstrated. Statistical broadband absorption spectra for estradiol in ethanol, hexane, and dimethyl sulfoxide have been obtained and analyzed at room temperature together with a wide spectrum of transitions to numerous excited states of Trp-cage miniprotein. The absorption and emission spectra of 9-cyan anthracene have been generated under various thermodynamic conditions. This allows changes in the spectral profile with increasing temperatures and pressure to be detected. A dependence of the tryptophan spectra on the protein microsurrounding is investigated. The possibility of charge transfer from tryptophan residue to the eupatorin molecule trapped by human serum albumin is analyzed. Spectral properties and charge transfer from the excited donor to acceptor states are calculated using the polarizable embedding approach for modeling of surrounding protein structure.

  10. Theoretical investigation of hyperthermal reactions at the gas-liquid interface: O (3P) and squalane.

    Science.gov (United States)

    Kim, Dongwook; Schatz, George C

    2007-06-14

    Hyperthermal collisions (5 eV) of ground-state atomic oxygen [O ((3)P)] with a liquid-saturated hydrocarbon, squalane (C(30)H(62)), have been studied using QM/MM hybrid "on-the-fly" direct dynamics. The surface structure of the liquid squalane is obtained from a classical molecular dynamics simulation using the OPLS-AA force field. The MSINDO semiempirical Hamiltonian is combined with OPLS-AA for the QM/MM calculations. In order to achieve a more consistent and efficient simulation of the collisions, we implemented a dynamic partitioning of the QM and MM atoms in which atoms are assigned to QM or MM regions based on their proximity to "seed" (open-shell) atoms that determine where bond making/breaking can occur. In addition, the number of seed atoms is allowed to increase or decrease as time evolves so that multiple reactive events can be described. The results show that H abstraction is the most important process for all incident angles, with H elimination, double H abstraction, and C-C bond cleavage also being important. A number of properties of these reactive channels, as well as inelastic nonreactive scattering, are investigated, including angular and translational energy distributions, the effect of incident collision angle, variation with depth of the reactive event within the liquid, with the reaction site on the hydrocarbon, and the effect of dynamics before and after reaction (direct reaction versus trapping reaction-desorption).

  11. Theoretical Investigations of Nonlinear Optical Properties of Transition Metal Cluster Anions

    Institute of Scientific and Technical Information of China (English)

    LIU Cai-Ping; SA Rong-Jian; MANG Chao-Yong; LI Qiao-Hong; LI Fu-Jun; WU Ke-Chen

    2008-01-01

    In the framework of density functional theory (DFT), the electronic excitations and nonlinear optical (NLO) properties of six binuelear transition metal cluster anions with the formula of [Ch2M-(μ-Ch)2-M'CN]2-(M = Mo, W; Ch = S, Se; M' = Cu, Ag) have been systemically investigated at both cases of gas phase and DMF solution. The obtained electronic absorption spectra reveal that the element replacements of metals M and ligands Ch have significant influence on the absorptions, especially on the low-lying ones. In addition, the transitions of μ-Ch→M are dominant for the low-lying excitations, whereas the transitions of M'→M as well as Ch→M are mainly responsible for the higher excitations. The calculated molecular first and second hyper- polarizabilities present the remarkable element substitution and solvent effects. The analyses show that the transitions involving μ-Ch→M charge transfer make the critical contributions to the first hyperpolarizability β, and that the charge transfers from the moieties of MCh4 to M'CN as well as those of β-Ch→M and M'→M are responsible for the second hyperpolarizability γ. Moreover, the introduction of solvent leads to the results that the transitions within the moieties of MCh4 and M'CN make larger contributions to the hyperpolafizability, especially to γ.

  12. Do inverse dithienylethenes behave as normal ones? A joint spectroscopic and theoretical investigation.

    Science.gov (United States)

    Aloïse, Stéphane; Sliwa, Michel; Buntinx, Guy; Delbaere, Stéphanie; Perrier, Aurélie; Maurel, François; Jacquemin, Denis; Takeshita, Michinori

    2013-05-01

    We investigate an inverse (I) dithienylethene, the bis(3,5-dimethyl-2-thienyl) perfluorocyclopentene, using absorption, emission and NMR spectroscopies as well as state-of-art first-principles (TDDFT) calculations. First, we find in addition to the expected antiparallel and parallel conformers, a new stable antiparallel conformer , but its energy is too high to be significantly populated at working temperature. More importantly, we demonstrate that, instead of an equal proportion of an AP and a P conformer as in normal (N) diarylethenes, the AP conformer is present in large excess. This result is confirmed by both DFT thermodynamical analysis and temperature-dependent NMR experiments modelized with an ↔ fast interconversion model. With the latter, the relative populations are estimated to be ca. 3/1 for /. Furthermore, the 0-0 energies simulated with a model that accounts for both vibrational and state-specific media effects of the ground and the excited states indicate that and have very similar absorption signatures while only the conformer should give rise to emission. Eventually, within excited state manifold, important topological points along the ring-closure reaction coordinate, and more specifically the unprecedented S1(opt) of the closed isomer, have been identified. PMID:23515439

  13. A theoretical investigation on influences of slab tracks on vertical dynamic responses of railway viaducts

    Science.gov (United States)

    Shi, Li; Cai, Yuanqiang; Wang, Peng; Sun, Honglei

    2016-07-01

    A railway viaduct model consisting of infinite spans of elastically-supported girders carrying a slab track of infinite length is established to investigate the influence of the slabs on the vertical dynamic response of the viaduct, when a moving harmonic point load or a moving sprung wheel is applied. The infinite rail, the discontinuous slabs and girders of identical span lengths are idealized as Euler-Bernoulli beams. The rail fasteners, the cushion layer beneath the slab and the elastic bearings at the girder supports are represented by discretely distributed springs of hysteretic damping. Due to the repetitive nature of the girders, the model can be divided into periodic three-beam units by the span length of the girder, and then solved analytically in the frequency domain using the property of periodic structure. Besides the first natural frequency of the girder with elastic bearings, it is found that the resonance frequency of the slab on the cushion layer has a significant influence on the dynamic response of the track and the girder. Parametric excitations due to the moving wheel periodically passing the discontinuous slabs contribute significantly to the wheel/rail interactions.

  14. Experimental and theoretical investigation of droplet emission from tungsten melt layer

    International Nuclear Information System (INIS)

    Tungsten in form of macrobrush structure is foreseen as one of candidate materials for the ITER divertor and the dome. Melting of tungsten and the following melt motion and melt splashing are expected to be the main mechanisms of damage which determine the lifetime of plasma facing components. New experimental investigations of droplet emission from the W melt layer for the Edge Localised Mode (ELM)-like heat loads have been carried out at the plasma gun facility quasistationary plasma accelerators (QSPA-T). In these experiments the threshold for droplet emission and the distributions of velocity on emission angles and amplitude of the ejected droplets were determined. In the paper the main physical mechanism (the Kelvin-Helmholtz instability) of the melt splashing under the heat loads being applied at QSPA-T and those anticipated after the ITER transients is analyzed. These numerical simulations demonstrated a reasonable agreement with the experimental data on the droplet sizes and droplet velocities and allowed the projections upon the W melt splashing at ITER conditions.

  15. Theoretical Investigation of Creeping Viscoelastic Flow Transition Around a Rotating Curved Pipe

    CERN Document Server

    Hamza, S E E

    2015-01-01

    The study of creeping motion of viscoelastic fluid around a rotating rigid torus is investigated. The analysis of the problem is performed using a second-order viscoelastic model. The study is carried out in terms of the bipolar toroidal system of coordinates where the toroid is rotating about its axis of symmetry (z-axis). The problem is solved within the frame of slow flow approximation. Therefore, all variables in the governing equations are expanded in a power series of angular velocity. A set of successive partial differential equations is obtained. The equations of motion governing the first and second-order are formulated and solved for the first-order only in this paper. However, the solution of the second-order equations will be the subject of a part two of this series of papers. Analytically, Laplace's equation is solved via the usual method of separation of variables. This method shows that, the solution is given in a form of infinite sums over Legendre functions of the first and second kinds. From...

  16. Investigations on Synperiplanar and Antiperiplanar Isomers of Losartan: Theoretical and Experimental NMR Studies.

    Science.gov (United States)

    Kujawski, Jacek; Czaja, Kornelia; Ratajczak, Tomasz; Jodłowska, Elżbieta; Chmielewski, Marcin K

    2015-06-29

    Losartan inhibits the renin-angiotensin-aldosterone system by blocking the angiotensin II receptor. It is commonly used in cardiovascular diseases, such as hypertension. Several publications applied the ab initio and density functional theory methods to investigate the molecule of losartan. Only in one of them were the nuclear magnetic resonance spectra calculations carried out, and their results were correlated with the experimental values. The authors focused their attention on calculations of the anion form of losartan, taking into consideration both its synperiplanar and antiperiplanar configurations. Coefficients of determination and mean absolute deviation parameters were calculated for the experimental and calculated chemical shifts for every used basis set. They showed a noticeably stronger correlation for the anti-isomers than for the syn-isomers. Moreover, the solvation model increased the value of this parameter. The results of calculations confirmed that an anti-conformation of the analyte seems to be the preferred one, and such an orientation might be most potent within the receptor cavity, which is in agreement with the results of previous studies.

  17. Theoretical And Experimental Investigations On The Plasma Of A CO2 High Power Laser

    Science.gov (United States)

    Abel, W.; Wallter, B.

    1984-03-01

    The CO2 high power laser is increasingly used in material processing. This application of the laser has to meet some requirements: at one hand the laser is a tool free of wastage, but at the other hand is to guarantee that the properties of that tool are constant in time. Therefore power, geometry and mode of the beam have to be stable over long intervalls, even if the laser is used in rough industrial environment. Otherwise laser material processing would not be competitive. The beam quality is affected by all components of the laser - by the CO2 plasma and its IR - amplification, by the resonator which at last generates the beam by optical feedback, and also by the electric power supply whose effects on the plasma may be measured at the laser beam. A transversal flow laser has been developed at the Technical University of Vienna in cooperation with VOest-Alpine AG, Linz (Austria). This laser produces 1 kW of beam power with unfolded resonator. It was subject to investigations presented in this paper.

  18. Theoretical and experimental investigations of flow pulsation effects in Coriolis mass flowmeters

    Science.gov (United States)

    Svete, A.; Kutin, J.; Bobovnik, G.; Bajsić, I.

    2015-09-01

    An understanding of the effects of flow pulsations on the dynamic behavior of Coriolis flowmeters is very important for their further development. In order to determine the phase difference between the vibrational signals, which represents the basic measurement effect of Coriolis flowmeters, there are many methods that include the proper filtering of all the signal components, except those with frequencies close to the drive frequency. Therefore, an understanding of the phenomenon of exciting the meter at its first natural frequency is very important. The results of a simple, linear, two-degree-of-freedom, lumped-parameter, dynamic model of a flowmeter show that the flow pulsations can degrade the accuracy of such a flowmeter as a result of indirect excitations of the measuring tube at the first natural frequency through the second-order perturbations by means of the Coriolis forces induced in pulsating flow conditions. In order to experimentally investigate these flow pulsation effects, a prototype of a straight-tube Coriolis mass flowmeter was developed to enable the processing of the response signals logged directly from the flow tube's sensors with the dual quadrature demodulation method, and therefore to provide the information available within the phase-difference data. The experimental results show that the flow pulsations upset the meter at its first natural frequency indirectly, as well as directly at the frequency of the pulsations due to the geometric imperfections of the measuring tube.

  19. Experimental and Theoretical Investigation of Multispecies Oral Biofilm Resistance to Chlorhexidine Treatment.

    Science.gov (United States)

    Shen, Ya; Zhao, Jia; de la Fuente-Núñez, César; Wang, Zhejun; Hancock, Robert E W; Roberts, Clive R; Ma, Jingzhi; Li, Jun; Haapasalo, Markus; Wang, Qi

    2016-01-01

    We investigate recovery of multispecies oral biofilms following chlorhexidine gluconate (CHX) and CHX with surface modifiers (CHX-Plus) treatment. Specifically, we examine the percentage of viable bacteria in the biofilms following their exposure to CHX and CHX-Plus for 1, 3, and 10 minutes, respectively. Before antimicrobial treatment, the biofilms are allowed to grow for three weeks. We find that (a). CHX-Plus kills bacteria in biofilms more effectively than the regular 2% CHX does, (b). cell continues to be killed for up to one week after exposure to the CHX solutions, (c). the biofilms start to recover after two weeks, the percentage of the viable bacteria recovers in the 1 and 3 minutes treatment groups but not in the 10 minutes treatment group after five weeks, and the biofilms fully return to the pretreatment levels after eight weeks. To understand the mechanism, a mathematical model for multiple bacterial phenotypes is developed, adopting the notion that bacterial persisters exist in the biofilms together with regulatory quorum sensing molecules and growth factor proteins. The model reveals the crucial role played by the persisters, quorum sensing molecules, and growth factors in biofilm recovery, accurately predicting the viable bacterial population after CHX treatment. PMID:27325010

  20. Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene

    Science.gov (United States)

    Xiao-Jiao, San; Bai, Han; Jing-Geng, Zhao

    2016-03-01

    We have studied the structural and optical properties of semi-fluorinated bilayer graphene using density functional theory. When the interlayer distance is 1.62 Å, the two graphene layers in AA stacking can form strong chemical bonds. Under an in-plane stress of 6.8 GPa, this semi-fluorinated bilayer graphene becomes the energy minimum. Our calculations indicate that the semi-fluorinated bilayer graphene with the AA stacking sequence and rectangular fluorinated configuration is a nonmagnetic semiconductor (direct gap of 3.46 eV). The electronic behavior at the vicinity of the Fermi level is mainly contributed by the p electrons of carbon atoms forming C=C double bonds. We compare the optical properties of the semi-fluorinated bilayer graphene with those of bilayer graphene stacked in the AA sequence and find that the semi-fluorinated bilayer graphene is anisotropic for the polarization vector on the basal plane of graphene and a red shift occurs in the [010] polarization, which makes the peak at the low-frequency region located within visible light. This investigation is useful to design polarization-dependence optoelectronic devices. Project supported by the Program of Educational Commission of Heilongjiang Province, China (Grant No. 12541131).

  1. Theoretical and experimental investigation on giant magnetoresistive materials with amorphous ferromagnetic layer

    Institute of Scientific and Technical Information of China (English)

    WEN Qi-ye; ZHANG Huai-wu; SONG Yuan-qiang; JIANG Xiang-dong

    2006-01-01

    Pseudo-spin-valve (PSV) sandwiches using amorphous CoNbZr alloy as soft magnetic layer were fabricated by magnetron sputtering. The giant magnetoresistance (GMR) and its dependence on the thickness of magnetic layer were investigated. Anti-parallel magnetization alignments were observed in the samples with very thin CoNbZr thickness (2-4 nm) and a maximum GMR ratio of 6.5% was obtained. The Camley-Barnas semiclassical model was extended for amorphous layer based magnetic sandwiches by considering that the mixed layers exist between the ferromagnetic and nonmagnetic layer. The calculated results agree with the experimental results very well,indicating that the new model gives a more realistic picture of the physical processes that take place in the magnetic sandwiches. Moreover,the calculated results for amorphous sandwiches also clarify that the occurrence of maximum GMR at very small thickness of amorphous layer is ascribed to the short mean-free-path in amorphous materials.

  2. Theoretical investigation of structural, energetic and electronic properties of titanate pyrochlores

    Science.gov (United States)

    Xiao, H. Y.; Wang, L. M.; Zu, X. T.; Lian, Jie; Ewing, Rodney C.

    2007-08-01

    Ab initio total energy calculations using the plane-wave pseudopotential method based on density functional theory were carried out to investigate the structural, energetic and electronic properties of A2Ti2O7 (A = La, Gd and Yb) pyrochlores. It turned out that the formation energies of antisite defects are not linearly dependent on the ratio of the cation radii, and, for the three compositions, the cation antisite formation energy is largest for Gd2Ti2O7 pyrochlore. It was indicated that Gd2Ti2O7 compound is the least likely to form defect fluorite structure, which gives rise to the least resistance to radiation-induced amorphization. DOS analysis showed that stronger interaction exists in the Gd2Ti2O7 compound, and its electronic structure is very different from that of La2Ti2O7 and Yb2Ti2O7. Our calculations suggested that the electronic structure of the A cation and bond type should be taken into account when explaining the response behavior of A2Ti2O7 (A = La, Gd, Yb) pyrochlores to ion irradiation-induced amorphization.

  3. Experimental and Theoretical Investigation of Multispecies Oral Biofilm Resistance to Chlorhexidine Treatment

    Science.gov (United States)

    Shen, Ya; Zhao, Jia; de La Fuente-Núñez, César; Wang, Zhejun; Hancock, Robert E. W.; Roberts, Clive R.; Ma, Jingzhi; Li, Jun; Haapasalo, Markus; Wang, Qi

    2016-06-01

    We investigate recovery of multispecies oral biofilms following chlorhexidine gluconate (CHX) and CHX with surface modifiers (CHX-Plus) treatment. Specifically, we examine the percentage of viable bacteria in the biofilms following their exposure to CHX and CHX-Plus for 1, 3, and 10 minutes, respectively. Before antimicrobial treatment, the biofilms are allowed to grow for three weeks. We find that (a). CHX-Plus kills bacteria in biofilms more effectively than the regular 2% CHX does, (b). cell continues to be killed for up to one week after exposure to the CHX solutions, (c). the biofilms start to recover after two weeks, the percentage of the viable bacteria recovers in the 1 and 3 minutes treatment groups but not in the 10 minutes treatment group after five weeks, and the biofilms fully return to the pretreatment levels after eight weeks. To understand the mechanism, a mathematical model for multiple bacterial phenotypes is developed, adopting the notion that bacterial persisters exist in the biofilms together with regulatory quorum sensing molecules and growth factor proteins. The model reveals the crucial role played by the persisters, quorum sensing molecules, and growth factors in biofilm recovery, accurately predicting the viable bacterial population after CHX treatment.

  4. Theoretical Investigation of Detailed Thermodynamic Character of Possible Difunctional Adducts Model

    Institute of Scientific and Technical Information of China (English)

    CHANG Guan-Ru; ZHOU Li-Xin; CHEN Dong

    2006-01-01

    The B3LYP/6-31G* level of theory was used to optimize trans-[Pt(NH3)(Am)G-L], where Am = quinoline or thiazole and L is chosen as the model for functional groups of peptide side chains, and for adenine and guanine sites of DNA as the ultimate target of platinum anticancer drugs. Bond dissociating energy and stability energy of complexes are chosen to study detailedly ther- modynamic character of possible difunctional adducts model. In order to investigate the influence of a polarizable environment on the energy of the Pt-L bond formation, we adopt a new bonding energy formula brought forward by Lippard and his coworkers: ΔH(Sol) = ΔH(SCF) + ΔG(Solv), which is quite appropriate to compare with what is found in experimental studies. Our calculated results demonstrate that N-containing ligands are more favored in view of thermodynamics both in gas phrase and in solution. However, it is worthly to be noted that addition of solvation free energies result in moderate correction of bonding energy in relative ordering, and the largest ones both present in imidazole ligand, not in guanine ligand. Finally, the nature of bond is analyzed in terms of partial charges distribution based on NBO population.

  5. Experimental and theoretical investigation effect of flavonols antioxidants on DNA damage.

    Science.gov (United States)

    Ensafi, Ali A; Heydari-Soureshjani, E; Jafari-Asl, M; Rezaei, B; Ghasemi, Jahan B; Aghaee, Elham

    2015-08-01

    A new electrochemical biosensor was developed to demonstrate the effect of Acridine Orange (AO) on DNA damage. Then, the biosensor was used to check the inhibitors effect of three flavonols antioxidants (myricetin, fisetin and kaempferol) on DNA damage. Acridine Orange (AO) was used as a damaging agent because it shows a high affinity to nucleic acid and stretch of the double helical structure of DNA. Decreasing on the oxidation signals of adenine and guanine (in the DNA) in the presence of AO were used as probes to study the antioxidants power, using DNA-modified screen printed graphene electrode (DNA/SPGE). The results of our study showed that the DNA-biosensor could be suitable biosensor to investigate the inhibitors ability of the flavonols antioxidants on the DNA damage. The linear dependency was detected in the two regions in the ranges of 1.0-15.0 and 15.0-500.0 pmol L(-1). The detection limit was found 0.5 pmol L(-1) and 0.6 pmol L(-1) for guanine and adenine, respectively. To confirm the electrochemical results, Uv-Vis and fluorescence spectroscopic methods were used too. Finally molecular dynamic (MD) simulation was performed on the structure of DNA in a water box to study any interaction between the antioxidant, AO and DNA.

  6. A Theoretical Investigation of Decay and Energy Transfer Rates and Efficiencies Near Gold Nanospheres

    CERN Document Server

    Marocico, Cristian A; Bradley, A Louise

    2015-01-01

    We consider the effect of Au nanospheres of subwavelength sizes on the decay and energy transfer rates of quantum systems placed in the proximity of these nanospheres. We find that, for the sphere sizes considered in this contribution, the radiative decay rate is barely affected by the presence of the nanosphere, whereas the non-radiative decay rate is greatly enhanced due to energy transfer from the quantum system to the nanosphere, leading to a strong quenching of the emission of the quantum system. The emission wavelength of the quantum emitter and its intrinsic quantum yield play an important role and the impact of both has to be considered together when investigating their effect on the non-radiative decay rate. The energy transfer process from the emitter to the nanosphere has a complicated distance dependence, with a 1/r^6 regime, characteristic of the F\\"orster energy transfer mechanism, but also exhibiting other distance dependence regimes. In the case of a donor-acceptor pair in the presence of a Au...

  7. Theoretical Investigation of the Exotic Structure of the Mirror Nuclei 17Ne and 17N

    Institute of Scientific and Technical Information of China (English)

    LIANG Yu-Jie; LI Xi-Han; DENG Fu-Guo; LIU Zu-Hua; ZHOU Hong-Yu

    2006-01-01

    @@ The exotic structures of the ground state of the mirror nuclei 17Ne and 17N are investigated by means of the asymptotic normalization coefficient (ANC) method to explore the role of the Coulomb interaction. The probabilities of a valence nucleon outside the binding-potential are P = 56.69±2.987.46%for 17Ne and P = 45.51 ±2.325.81% for 17N. The rms radii are 1/2 5.06±0.110.30 fm and 1/2 = 4.24±0.060.16 fm, respectively. The results obtained are nearly independent of the potential parameters. According to the halo occurrence conditions, it is suggested that 17 Ne is a two-proton halo and 17 N is a two-neutron skin. Moreover, two effects of the Coulomb interaction on the exotic structure are analysed. From the present results, the exotic structure of the nucleus in the proton-rich side is more obvious than that of its mirror nucleus because of the Coulomb interaction.

  8. Theoretical investigations of the 12C(α,γ)16OE2 cross section

    International Nuclear Information System (INIS)

    The E2 component of the 12C(α,γ)16O cross section is investigated in three ways: by a microscopic cluster model, by R-matrix fits and by a combination of both. The microscopic calculation leads to an estimate of the S-factor at a typical energy of 300 keV of SE2(300 keV)≈ 50 keV-b for ground-state transitions. Cascade transitions to the 02+ and 21+ excited states of 16O are also studied. Then the S-factor is analyzed in the phenomenological R-matrix theory. We show that the background term plays a crucial role, and cannot be determined without ambiguity. Consequently only an upper limit on the extrapolated S-factor can be obtained [SE2(300 keV)< 190 keV-b]. Finally, we use the microscopic Asymptotic Normalization Constant (ANC) of the 21+ level, well known to be a cluster state to constrain the R-matrix analysis. This procedure strongly reduces the uncertainties on the R-matrix fits, and we end up with a recommended value of SE2(300 keV) = 42 ± 2 keV-b. (author)

  9. Theoretical investigation of coherent synchrotron radiation induced microbunching instability in transport and recirculation arcs

    CERN Document Server

    Tsai, Cheng-Ying; Li, Rui; Tennant, Christopher

    2014-01-01

    The coherent synchrotron radiation (CSR) of a high brightness electron beam traversing a series of dipoles, such as recirculation or transport arcs, may lead to the microbunching instability. We extend and develop a semi-analytical approach of the CSR-induced microbunching instability for a general lattice, based on the previous formulation with 1-D CSR model [Phys. Rev. ST Accel. Beams 5, 064401 (2002)] and apply it to investigate the physical processes of microbunching amplification for two example transport arc lattices. We find that the microbunching instability in transport arcs has a distinguishing feature of multistage amplification (e.g, up to 6th stage for our example arcs in contrast to two stage amplification for a 3-dipole chicane). By further extending the concept of stage gain as proposed by Huang and Kim [Phys. Rev. ST Accel. Beams 5, 074401 (2002)], we developed a method to quantitatively characterize the microbunching amplification in terms of iterative or staged orders that allows the compar...

  10. Experimental and theoretical investigations of mercury adsorption on hematite (1-102) surfaces

    Science.gov (United States)

    Jung, J.; Wilcox, J.; Jew, A. D.; Rupp, E. C.; Brown, G. E.

    2013-12-01

    Fly ash is a primary byproduct of the coal combustion process. The release of fly ash into the environment and its use in consumer products are public health concerns because of the presence of toxic trace metals and metalloids, such as mercury (Hg), selenium (Se), and arsenic (As), which may exist as components of fly ash, partition onto fly ash as it cools, or is lost to the environment through smoke stacks in a vapor phase. Therefore, it is important to understand the components of fly ash and their interaction with trace metals. In this study, calculations using density functional theory (DFT) were carried out in conjunction with experimental studies to investigate the interaction between Hg and hematite, an important mineral component of fly ash. Our experimental study, designed to simulate Hg sorption in a coal-fired power plant exhaust system, involved exposure of the fine fraction of bituminous coal fly ash (≤ 0.1 μm) to methane combustion flue gas, supplemented with SO2, NOx, HCl, and Hg in a packed-bed reactor. Sorption reaction products were characterized by synchrotron-based x-ray fluorescence mapping (s-XRF), x-ray diffraction (XRD), and extended x-ray absorption fine structure (EXAFS) spectroscopy. Preliminary s-XRF results showed that Hg in the sample is correlated with Fe, S, Cl, Br, and to a lesser extent with Se and As. From the XRD analysis, the dominant mineral phases detected were quartz, iron oxide (hematite), and various sulfate-bearing cements. Based on the experimental results, DFT studies were carried out to investigate the adsorption of Hg on hematite (α-Fe2O3) (1-102) surfaces. The two α-Fe2O3 (1-102) surfaces modeled consisted of two different surface terminations: (1) M2-clean, which corresponds to the oxygen terminated r-cut surface with the first layer of cations removed and no hydroxyl group and (2) M2-OH2-OH which has bihydroxylated top oxygen atoms and a second layer of hydroxylated oxygen atoms. These surface terminations

  11. Theoretical investigation of the mechanism of tritiated methane dehydrogenation reaction using nickel-based catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Liang; Li, Jiamao; Deng, Bing; Yang, Yong; Wang, Heyi [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China); Li, Weiyi [School of Physics and Chemistry, Xihua University, Chengdu 610065 (China); Li, Shuo, E-mail: lishuo@cqut.edu.cn [School of Chemical Engineering, Chongqing University of Technology, Chongqing 400054 (China); Tan, Zhaoyi, E-mail: tanzhaoyi@caep.cn [Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900 (China)

    2015-06-15

    Graphical abstract: - Highlights: • Four-step dehydrogenation of CT{sub 4} catalyzed by Ni to form Ni–C by releasing T{sub 2}. • The process of Ni + CT{sub 4} → NiCT{sub 2} + T{sub 2} is more achievable than that of NiCT{sub 2} → NiC + T{sub 2}. • TNiCT → T{sub 2}NiC step is the RDS with the rate constant of k = 2.8 × 10{sup 13} exp(−313,136/RT). • The hydrogen isotope effect value of k{sub H}/k{sub T} is 2.94, and k{sub D}/k{sub T} is 1.39. • CH{sub 4} and CD{sub 4} dehydrogenations are likely to occur, accompanied by the CT{sub 4} cracking. - Abstract: The mechanism of tritiated methane dehydrogenation reaction catalyzed by nickel-based catalyst was investigated in detail by density functional theory (DFT) at the B3LYP/[6-311++G(d, p), SDD] level. The computational results indicated that the dehydrogenation of tritiated methane is endothermic. The decomposition of tritiated methane catalyzed by Ni to form Ni-based carbon (Ni–C) after a four-step dehydrogenation companied with releasing tritium. After the first and second dehydrogenation steps, Ni + CT{sub 4} formed NiCT{sub 2}. After the third and fourth dehydrogenation steps, NiCT{sub 2} formed NiC. The first and second steps of dehydrogenation occurred on both the singlet and triplet states, and the lowest energy route is Ni + CT{sub 4} → {sup 1}COM → {sup 1}TS1 → {sup 3}IM1 → {sup 3}TS2 → {sup 3}IM2. The third and fourth steps of dehydrogenation occurred on both the singlet and quintet states, and the minimum energy reaction pathway appeared to be IM3 → {sup 1}TS4 → {sup 5}IM4 → {sup 5}TS5 → {sup 5}IM5 → {sup 5}pro + T{sub 2}. The fourth step of dehydrogenation TNiCT → T{sub 2}NiC was the rate-determining step of the entire reaction with the rate constant of k{sub 2} = 2.8 × 10{sup 13} exp(−313,136/RT) (in cm{sup 3} mol{sup −1} s{sup −1}), and its activation energy barrier was calculated to be 51.8 kcal/mol. The Ni-catalyzed CH{sub 4} and CD{sub 4} cracking

  12. A theoretical and numerical investigation of travelling wave induction microfluidic pumping in a temperature gradient

    International Nuclear Information System (INIS)

    The phenomenon of induction electrohydrodynamics (EHD) has recently received great attention as a promising driving mechanism for microfluidic pumping due to its miniaturization capability. To obtain a high working efficiency of induction micropumps, a vertical temperature gradient can be imposed along the depth of a pump channel. A travelling wave (TW) potential signal propagating along an electrode array at the channel substrate interacts with this conductive heat flux, resulting in a local free charge distribution inside the bulk fluid. The induced charge wave lags behind the voltage wave in the spatial phase, and this out-of-phase polarization based pumping effect exhibits a single structural dispersion at charge relaxation frequency of the dielectric system. The classical model of electrothermal flow has always been used to numerically obtain the flow field of TW pumps, but the effect of its small temperature gradient approximation has rarely been investigated. In this study, an enhanced treatment for induction EHD modelling is developed, in which the deflection of potential contour lines caused by large temperature gradients is successfully characterized by an advection–diffusion equation, and a more accurate expression of electrothermal body force is derived and introduced to fluid dynamics as a source term of electrical origin. For the calculation of a repulsion-type induction micropump, although both models present similar results in a small thermal gradient, the enhanced one can provide more exact frequency-dependence of the pump performance and spatial distribution of electrostatic force as well as the resulting velocity profile in an excessive heat flux. Furthermore, a model extension for Joule heating induced TW pumping is also presented, and surprisingly matches the unexpected nonlinear fluid flow behaviour at higher conductivities as reported in a pioneering literature. These results can provide valuable insights into induction pumping of lab

  13. Experimental and theoretical investigation of anomalous behavior in rotational bands at high spin

    International Nuclear Information System (INIS)

    High spin states of the barium nuclei have been investigated via the 114Cd(16O,4n)126Ba, 120Sn(12C,4n)128Ba and 124Sn(12C,4n)132Ba reactions. The even spin positive parity yrast band in 126Ba has been excited up to the 16+, and possibly the 18+ state. In addition, another strongly excited band was excited with spins and parities: 7-, 9-, 11-, 13- and 15-. In 128Ba, the even spin positive parity band has been excited up to the 12+ state. Backbending seems to begin at the 12+ state. Two-quasiparticles-plus-rotor bandmixing calculations have been performed in order to explain the backbending and the anomalous negative parity bands observed in 126128Ba and several other nuclei. The test case of 68156Er88 was studied in detail. Good agreement with experimental excitation energies was obtained. The E2 transition rates between the negative parity yrast states were estimated for 156Er. Strongly enhanced rates are found within the states of odd spin, and within the state of even spin. The values of the g-factors were also estimated for the two-quasineutron yrast states in 156Er, showing considerable deviations from the rotational values. The calculation was applied, with very similar results to 56126Ba70. Reasonable fits to the excitation energies were obtained. The case of 46104Pd58 was considered, and very similar results were obtained. The nucleus 80192Hg112 was also studied. No reasonable fit was obtained for the negative parity states. The above evidence suggests that decoupling effects are responsible for the anomalous high spin behavior of the nuclei considered

  14. Theoretical Investigation on Structures and Nonlinear Optical Properties of the Alkalis and Low Coordination Acenes Salt

    International Nuclear Information System (INIS)

    The alkalis and low coordination acenes salts alpha-M at the rate of n-acenes (M = Li, Na and K) salts (n = 1, 2 and 3) were designed to investigate the effect of the increasing atomic number of alkali metals and the number n of conjugated benzenoid rings on the nonlinear optical responses. Alkalis Li, Na and K were selected herein, and both DFT (M05-2X, M06-2X and PBE0) and MP2 methods and 6-311+G(D) basis set are employed to optimize geometrical structures and to calculate the polarizability (alpha/sub 0/) and first hyperpolarizability (beta/sub vec/) of the alpha-M at the rate of n-acenes (M = Li, Na and K) salts (n = 1, 2 and 3). Results show that the alpha/sub 0/ values of alpha-M at the rate of n-acenes (M = Li, Na and K) salts (n = 1, 2 and 3) increase with increasing number of n conjugated benzenoid rings and the atomic number of alkali metals and beta/sub vec/ values of alpha-M at the rate of n-acenes (M = Li, Na and K) salts (n = 1, 2 and 3) are opposite. The beta/sub vec/ values of alpha-M at the rate of n-acenes (M = Li, Na and K) salts (n = 1, 2 and 3) are increasing remarkably (397.6 au. for alpha-Li at the rate of benzene < 1196.5 au. for alpha-Na at the rate of benzene < 1608.6 au. for alpha-K at the rate of benzene and tending to decease with increasing number of n by M06-2X method. Our present research may be favorable to the development of excellent nonlinear optical (NLO) materials. (author)

  15. Theoretical investigation of lead vapor adsorption on kaolinite surfaces with DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xinye [Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096 (China); Huang, Yaji, E-mail: heyyj@seu.edu.cn [Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096 (China); Pan, Zhigang [College of Materials Science and Engineering, Nanjing Tech University, Nanjing 210009 (China); Wang, Yongxing; Liu, Changqi [Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096 (China)

    2015-09-15

    Highlights: • Al surface after dehydroxylation is active while Si surface is inert. • The active sites are the unsaturated Al atoms and O atoms losing H atom. • PbO is the most suitable species for adsorption. • Increasing the activities of Al atoms can enhance the performance of kaolinite. • Produce of amorphous silica is a potential path to enhance the performance of kaolinite. - Abstract: Kaolinite can be used as the in-furnace sorbent/additive to adsorb lead (Pb) vapor at high temperature. In this paper, the adsorptions of Pb atom, PbO molecule and PbCl{sub 2} molecule on kaolinie surfaces were investigated by density functional theory (DFT) calculation. Si surface is inert to Pb vapor adsorption while Al surfaces with dehydroxylation are active for the unsaturated Al atoms and the O atoms losing H atoms. The adsorption energy of PbO is much higher than that of Pb atom and PbCl{sub 2}. Considering the energy barriers, it is easy for PbO and PbCl{sub 2} to adsorb on Al surfaces but difficult to escape. The high energy barriers of de–HCl process cause the difficulties of PbCl{sub 2} to form PbO·Al{sub 2}O{sub 3}·2SiO{sub 2} with kaolinite. Considering the inertia of Si atoms and the activity of Al atoms after dehydroxylation, calcination, acid/alkali treatment and some other treatment aiming at amorphous silica producing and Al activity enhancement can be used as the modification measures to improve the performance of kaolinite as the in-furnace metal capture sorbent.

  16. Theoretical investigation of interaction between a rectangular plate and fractional viscoelastic foundation

    Directory of Open Access Journals (Sweden)

    Chengcheng Zhang

    2014-08-01

    Full Text Available The interaction between plates and foundations is a typical problem encountered in geotechnical engineering. The long-term plate performance is highly dependent on the rheological characteristics of ground soil. Compared with conventional linear rheology, the fractional calculus-based theory is a more powerful mathematical tool that can address this issue. This paper proposes a fractional Merchant model (FMM to investigate the time-dependent behavior of a simply supported rectangular plate on viscoelastic foundation. The correspondence principle involving Laplace transforms was employed to derive the closed-form solutions of plate response under uniformly distributed load. The plate deflection, bending moment, and foundation reaction calculated using the FMM were compared with the results obtained from the analogous elastic model (EM and the standard Merchant model (SMM. It is shown that the upper and lower bound solutions of the FMM can be determined using the EM. In addition, a parametric study was performed to examine the influences of the model parameters on the time-dependent behavior of the plate–foundation interaction problem. The results indicate that a small fractional differential order corresponds to a plate resting on a sandy soil foundation, while the fractional differential order value should be increased for a clayey soil foundation. The long-term performance of a foundation plate can be accurately simulated by varying the values of the fractional differential order and the viscosity coefficient. The observations from this study reveal that the proposed fractional model has the capability to capture the variation of plate deflection over many decades of time.

  17. Theoretical investigation of interaction between a rectangular plate and fractional viscoelastic foundation

    Institute of Scientific and Technical Information of China (English)

    Chengcheng Zhang; Honghu Zhu; Bin Shi; Linchao Liu

    2014-01-01

    The interaction between plates and foundations is a typical problem encountered in geotechnical en-gineering. The long-term plate performance is highly dependent on the rheological characteristics of ground soil. Compared with conventional linear rheology, the fractional calculus-based theory is a more powerful mathematical tool that can address this issue. This paper proposes a fractional Merchant model (FMM) to investigate the time-dependent behavior of a simply supported rectangular plate on visco-elastic foundation. The correspondence principle involving Laplace transforms was employed to derive the closed-form solutions of plate response under uniformly distributed load. The plate deflection, bending moment, and foundation reaction calculated using the FMM were compared with the results obtained from the analogous elastic model (EM) and the standard Merchant model (SMM). It is shown that the upper and lower bound solutions of the FMM can be determined using the EM. In addition, a parametric study was performed to examine the influences of the model parameters on the time-dependent behavior of the plateefoundation interaction problem. The results indicate that a small fractional differential order corresponds to a plate resting on a sandy soil foundation, while the fractional differential order value should be increased for a clayey soil foundation. The long-term performance of a foundation plate can be accurately simulated by varying the values of the fractional differential order and the viscosity coefficient. The observations from this study reveal that the proposed fractional model has the capability to capture the variation of plate deflection over many decades of time.

  18. Polymorphism in chloro derivatives of 1,4-naphthoquinone: Experiment and density functional theoretic investigations

    Science.gov (United States)

    Chaudhari, Dinkar; Gejji, Shridhar P.; Lande, Dipali N.; Chakravarty, Debamitra; Salunke-Gawali, Sunita

    2016-09-01

    Molecular interactions underlying polymorphs of chlorine containing 1,4-naphthoquinone derivatives have been investigated by employing single crystal X-ray, 1H NMR, FTIR and electronic spectra experiments combined with density functional theory. Two polymorphs of 2,3-dichloro-1,4-naphthoquinone possessing (i) triclinic space group P-1(A1 and A3), and (ii) orthorhombic with Pb21a (A2) space group were obtained. The polymorph A3 has two molecules in its asymmetric unit which facilitate Csbnd H⋯O interactions engendeing polymeric planar sheets. The two polymorphs of 2-amino-3-chloro-1,4-naphthoquinone reveal monoclinic forms with Pc (B1) and C2/C (B2) space groups. A tetramer of B2 molecule possess Nsbnd H⋯O interactions. The polymorphs of 2-chloro-3-hydroxy-1,4-naphthoquinone crystallizes in monoclinic space groups Pc (C1) and Pn (C2). Polymeric chain of C2 molecules results via Osbnd H⋯O interactions and the chains further are connected through Csbnd H⋯Cl and π-π stacking interactions those arise from benzenoid and quinonoid centroid. Moreover A3 facilitates the dimer via the halogen bonding interactions. Furthermore hydrogen bonding renders stability to the dimer C2. On the other hand compound B2 does not favor dimer formation. These inferences based on experimental observations are rationalized through the use of the dispersion corrected M06-2x functional based density functional theory. Further time dependent density functional theory has been used to assign the electronic transitions in UV-visible spectra of A3, B2 and C2.

  19. Polycrystalline Mg2Si thin films: A theoretical investigation of their electronic transport properties

    Science.gov (United States)

    Balout, H.; Boulet, P.; Record, M.-C.

    2015-05-01

    The electronic structures and thermoelectric properties of a polycrystalline Mg2Si thin film have been investigated by first-principle density-functional theory (DFT) and Boltzmann transport theory calculations within the constant-relaxation time approximation. The polycrystalline thin film has been simulated by assembling three types of slabs each having the orientation (001), (110) or (111) with a thickness of about 18 Å. The effect of applying the relaxation procedure to the thin film induces disorder in the structure that has been ascertained by calculating radial distribution functions. For the calculations of the thermoelectric properties, the energy gap has been fixed at the experimental value of 0.74 eV. The thermoelectric properties, namely the Seebeck coefficient, the electrical conductivity and the power factor, have been determined at three temperatures of 350 K, 600 K and 900 K with respect to both the energy levels and the p-type and n-type doping levels. The best Seebeck coefficient is obtained at 350 K: the Syy component of the tensor amounts to about ±1000 μV K-1, depending on the type of charge carriers. However, the electrical conductivity is much too small which results in low values of the figure of merit ZT. Structure-property relationship correlations based on directional radial distribution functions allow us to tentatively draw some explanations regarding the anisotropy of the electrical conductivity. Finally, the low ZT values obtained for the polycrystalline Mg2Si thin film are paralleled with those recently reported in the literature for bulk chalcogenide glasses.

  20. Combined experimental and theoretical investigation of interactions between kaolinite inner surface and intercalated dimethyl sulfoxide

    International Nuclear Information System (INIS)

    Graphical abstract: Snapshot of the kaolinite–DMSO system after equilibrium is reached. - Highlights: • Dimethyl sulfoxide arranges a monolayer structure between kaolinite layers. • Weak hydrogen bonds exist between methyl groups of dimethyl sulfoxide and kaolinite silica layer. • Intercalated dimethyl sulfoxide forms strong hydrogen bonds with kaolinite alumina layer. - Abstract: Kaolinite intercalation complex with dimethyl sulfoxide (DMSO) was investigated by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and thermogravimetry–differential scanning calorimetry (TG–DSC) combined with molecular dynamics simulation. The bands assigned to the OH stretching of inner surface of kaolinite were significantly perturbed after intercalation of DMSO into kaolinite. Additionally, the bands attributed to the vibration of gibbsite-like layers of kaolinite shifted to the lower wave number, indicating that the intercalated DMSO were strongly hydrogen bonded to the alumina octahedral surface of kaolinite. The slightly decreased intensity of 1031 cm−1 and 1016 cm−1 band due to the in-plane vibration of Si−O of kaolinite revealed that some DMSO molecules formed weak hydrogen bonds with the silicon tetrahedral surface of kaolinite. Based on the TG result of kaolinite–DMSO intercalation complex, the formula of A12Si2O5(OH)4(DMSO)0.7 was obtained, with which the kaolinite–DMSO complex model was constructed. The molecular dynamics simulation of kaolinite–DMSO complex directly confirmed the monolayer structure of DMSO in interlayer space of kaolinite, where the DMSO arranged almost parallel with kaolinite basal surface with all methyl groups being distributed near the interlayer midplane and oxygen atoms orienting toward to the alumina octahedral surface. The radial distribution function between kaolinite and intercalated DMSO verified the strong hydrogen bonds forming between hydroxyl hydrogen atoms of alumina octahedral surface and

  1. X-band dielectric loaded RF driven accelerator structures: Theoretical and experimental investigations

    Science.gov (United States)

    Zou, Peng

    An important area of application of high-power radio frequency (RF) and microwave sources is particle acceleration. A major challenge for the current worldwide research and development effort in linear accelerator is the search for a compact and affordable very-high-energy accelerator technology for the next generation supercolliders. It has been recognized for sometime that dielectric loaded accelerator structures are attractive candidates for the next generation very-high-energy linear accelerators, because they possess several distinct advantages over conventional metallic iris- loaded accelerator structures. However, some fundamental issues, such as RF breakdown in the dielectric, Joule heating, and vacuum properties of dielectric materials, are still the subjects of intense investigation, requiring the validation by experiments conducted at high power levels. An X-band traveling-wave accelerator based on dielectric-lined waveguide has been designed and constructed. Numerical calculation, bench measurements, and 3-D electromagnetic field simulation of this dielectric loaded accelerator are presented. One critical technical problem in constructing such dielectric loaded accelerator is efficient coupling of RF power into the dielectric-lined circular waveguide. A coupling scheme has been arrived at by empirical methods. Field distribution in this coupling configuration has been studied by numerical simulation. In the conventional iris-loaded accelerator structures, the peak surface electric field E s is in general found to be at least a factor of 2 higher than the axial acceleration field Ea. Because the peak surface electric field causes electric breakdown of the structure, it represents a direct limitation on the maximum acceleration gradient that can be obtained. A novel hybrid dielectric-iris-loaded periodic accelerator structure is proposed to utilize the advantages of both dielectric-lined waveguides and conventional iris-loaded structures. Numerical

  2. Polycrystalline Mg{sub 2}Si thin films: A theoretical investigation of their electronic transport properties

    Energy Technology Data Exchange (ETDEWEB)

    Balout, H. [MADIREL, Aix-Marseille University and CNRS, Avenue Normandie-Niemen, 13397 Marseille (France); Boulet, P., E-mail: pascal.boulet@univ-amu.fr [MADIREL, Aix-Marseille University and CNRS, Avenue Normandie-Niemen, 13397 Marseille (France); Record, M.-C. [IM2NP, Aix-Marseille University and CNRS, Avenue Normandie-Niemen, 13397 Marseille (France)

    2015-05-15

    The electronic structures and thermoelectric properties of a polycrystalline Mg{sub 2}Si thin film have been investigated by first-principle density-functional theory (DFT) and Boltzmann transport theory calculations within the constant-relaxation time approximation. The polycrystalline thin film has been simulated by assembling three types of slabs each having the orientation (001), (110) or (111) with a thickness of about 18 Å. The effect of applying the relaxation procedure to the thin film induces disorder in the structure that has been ascertained by calculating radial distribution functions. For the calculations of the thermoelectric properties, the energy gap has been fixed at the experimental value of 0.74 eV. The thermoelectric properties, namely the Seebeck coefficient, the electrical conductivity and the power factor, have been determined at three temperatures of 350 K, 600 K and 900 K with respect to both the energy levels and the p-type and n-type doping levels. The best Seebeck coefficient is obtained at 350 K: the S{sub yy} component of the tensor amounts to about ±1000 μV K{sup −1}, depending on the type of charge carriers. However, the electrical conductivity is much too small which results in low values of the figure of merit ZT. Structure–property relationship correlations based on directional radial distribution functions allow us to tentatively draw some explanations regarding the anisotropy of the electrical conductivity. Finally, the low ZT values obtained for the polycrystalline Mg{sub 2}Si thin film are paralleled with those recently reported in the literature for bulk chalcogenide glasses. - Graphical abstract: Structure of the polycrystalline thin film of Mg{sub 2}Si. - Author-Highlights: • Polycrystalline Mg{sub 2}Si film has been modelled by DFT approach. • Thermoelectric properties have been evaluated by semi-classical Boltzmann theory. • The structure was found to be slightly disordered after relaxation. • The highest

  3. Experimental and theoretical investigation of semiconductor optical amplifier (SOA)-based all-optical wavelength converters

    Science.gov (United States)

    Dailey, James M.

    evident in the gain. We also discuss our work in optimizing SOA-based all-optical wavelength converters. We compare the use of passive Mach-Zehnder interferometer (AMZI) and Gaussian bandpass filters to optimize the wavelength-converted output eye quality. We conclude that the Gaussian filters provide superior signal quality, but with much lower output power. We also investigate the optimization of an active AMZI through the careful design of the power splitters. We numerically demonstrate significant and robust improvements in eye quality using our design rules, including increases of 21.5 and 4.6 dB in eye extinction and opening.

  4. Polycrystalline Mg2Si thin films: A theoretical investigation of their electronic transport properties

    International Nuclear Information System (INIS)

    The electronic structures and thermoelectric properties of a polycrystalline Mg2Si thin film have been investigated by first-principle density-functional theory (DFT) and Boltzmann transport theory calculations within the constant-relaxation time approximation. The polycrystalline thin film has been simulated by assembling three types of slabs each having the orientation (001), (110) or (111) with a thickness of about 18 Å. The effect of applying the relaxation procedure to the thin film induces disorder in the structure that has been ascertained by calculating radial distribution functions. For the calculations of the thermoelectric properties, the energy gap has been fixed at the experimental value of 0.74 eV. The thermoelectric properties, namely the Seebeck coefficient, the electrical conductivity and the power factor, have been determined at three temperatures of 350 K, 600 K and 900 K with respect to both the energy levels and the p-type and n-type doping levels. The best Seebeck coefficient is obtained at 350 K: the Syy component of the tensor amounts to about ±1000 μV K−1, depending on the type of charge carriers. However, the electrical conductivity is much too small which results in low values of the figure of merit ZT. Structure–property relationship correlations based on directional radial distribution functions allow us to tentatively draw some explanations regarding the anisotropy of the electrical conductivity. Finally, the low ZT values obtained for the polycrystalline Mg2Si thin film are paralleled with those recently reported in the literature for bulk chalcogenide glasses. - Graphical abstract: Structure of the polycrystalline thin film of Mg2Si. - Author-Highlights: • Polycrystalline Mg2Si film has been modelled by DFT approach. • Thermoelectric properties have been evaluated by semi-classical Boltzmann theory. • The structure was found to be slightly disordered after relaxation. • The highest value of Seebeck coefficient reaches

  5. Combined experimental and theoretical investigation of interactions between kaolinite inner surface and intercalated dimethyl sulfoxide

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Shuai [School of Geoscience and Surveying Engineering, China University of Mining & Technology, Beijing 100083 (China); Liu, Qinfu, E-mail: lqf@cumtb.edu.cn [School of Geoscience and Surveying Engineering, China University of Mining & Technology, Beijing 100083 (China); Cheng, Hongfei [School of Geoscience and Surveying Engineering, China University of Mining & Technology, Beijing 100083 (China); Zeng, Fangui [Department of Earth Science and Engineering, Taiyuan University of Technology, Taiyuan 030024 (China)

    2015-03-15

    Graphical abstract: Snapshot of the kaolinite–DMSO system after equilibrium is reached. - Highlights: • Dimethyl sulfoxide arranges a monolayer structure between kaolinite layers. • Weak hydrogen bonds exist between methyl groups of dimethyl sulfoxide and kaolinite silica layer. • Intercalated dimethyl sulfoxide forms strong hydrogen bonds with kaolinite alumina layer. - Abstract: Kaolinite intercalation complex with dimethyl sulfoxide (DMSO) was investigated by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and thermogravimetry–differential scanning calorimetry (TG–DSC) combined with molecular dynamics simulation. The bands assigned to the OH stretching of inner surface of kaolinite were significantly perturbed after intercalation of DMSO into kaolinite. Additionally, the bands attributed to the vibration of gibbsite-like layers of kaolinite shifted to the lower wave number, indicating that the intercalated DMSO were strongly hydrogen bonded to the alumina octahedral surface of kaolinite. The slightly decreased intensity of 1031 cm{sup −1} and 1016 cm{sup −1} band due to the in-plane vibration of Si−O of kaolinite revealed that some DMSO molecules formed weak hydrogen bonds with the silicon tetrahedral surface of kaolinite. Based on the TG result of kaolinite–DMSO intercalation complex, the formula of A1{sub 2}Si{sub 2}O{sub 5}(OH){sub 4}(DMSO){sub 0.7} was obtained, with which the kaolinite–DMSO complex model was constructed. The molecular dynamics simulation of kaolinite–DMSO complex directly confirmed the monolayer structure of DMSO in interlayer space of kaolinite, where the DMSO arranged almost parallel with kaolinite basal surface with all methyl groups being distributed near the interlayer midplane and oxygen atoms orienting toward to the alumina octahedral surface. The radial distribution function between kaolinite and intercalated DMSO verified the strong hydrogen bonds forming between hydroxyl hydrogen

  6. Origin of electronic properties of PbGa{sub 2}Se{sub 4} crystal: Experimental and theoretical investigations

    Energy Technology Data Exchange (ETDEWEB)

    Babuka, T. [Institute of Physics, Jan Dlugosz University in Czestochowa, Al. Armii Krajowej 13/15, 42-200 Czestochowa (Poland); Kityk, I.V. [Faculty of Electrical Engineering, Czestochowa University Technology, Al. Armii Krajowej 17, 42-201 Czestochowa (Poland); Department of Solid State Physics, Eastern European National University, Voli 13 Ave., Lutsk 43205 (Ukraine); Parasyuk, O.V. [Department of Inorganic and Physical Chemistry, Eastern European National University, Voli 13 Ave., Lutsk 43205 (Ukraine); Myronchuk, G. [Department of Solid State Physics, Eastern European National University, Voli 13 Ave., Lutsk 43205 (Ukraine); Khyzhun, O.Y. [Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, Kyiv 03142 (Ukraine); Fedorchuk, A.O. [Lviv National University of Veterinary Medicine and Biotechnologies, Department of Inorganic and Organic Chemistry, Pekarska St. 50, 79010 Lviv (Ukraine); Makowska-Janusik, M., E-mail: m.makowska@ajd.czest.pl [Institute of Physics, Jan Dlugosz University in Czestochowa, Al. Armii Krajowej 13/15, 42-200 Czestochowa (Poland)

    2015-06-05

    Graphical abstract: In the presented work the structural and electronic properties of the PbGa{sub 2}Se{sub 4} single crystal were investigated experimentally as well as theoretically. The XPS spectra, Urbach’s rule and steepness parameters of PbGa{sub 2}Se{sub 4} single crystal have been investigated for the first time. The quantum chemical calculations were also never performed before for the studied structure. The theoretically obtained data help to explain the properties of material. - Highlights: • Urbach’s rule and steepness parameters for PbGa{sub 2}Se{sub 4} crystals explored for the first time. • Non-reactivity of the PbGa{sub 2}Se{sub 4} surface was established by XPS. • DFT approach shows its efficiency to describe electronic properties of PbGa{sub 2}Se{sub 4}. • Electronic parameters are affected by existence of electron–phonon interaction. - Abstract: The PbGa{sub 2}Se{sub 4} crystal is a promising material for optoelectronic applications. It is caused by coexistence of the large polarized Pb cations and a huge contribution of anharmonic phonon subsystem caused by chalcogenide anions. In the present work the electronic and optical properties of the mentioned material were studied theoretically as well as experimentally by optical and X-ray photoelectron spectroscopy methods. The DFT approach has been used for the quantum chemical electronic properties calculations. Urbach rule and steepness parameters of the PbGa{sub 2}Se{sub 4} crystal have been evaluated for the first time. These parameters and Urbach energies increase with increasing temperature of the samples that is typical for the semiconducting materials. The XPS measurements of the investigated crystal reveal that all the spectral features are originated from core-level states of the constituent elements. Simultaneously these results also confirm non-reactivity of the PbGa{sub 2}Se{sub 4} surface. However, the titled single crystal possesses a number of intrinsic structural

  7. A theoretical investigation on the parametric instability excited by X-mode polarized electromagnetic wave at Tromsø

    Science.gov (United States)

    Wang, Xiang; Cannon, Patrick; Zhou, Chen; Honary, Farideh; Ni, Binbin; Zhao, Zhengyu

    2016-04-01

    Recent ionospheric modification experiments performed at Tromsø, Norway, have indicated that X-mode pump wave is capable of stimulating high-frequency enhanced plasma lines, which manifests the excitation of parametric instability. This paper investigates theoretically how the observation can be explained by the excitation of parametric instability driven by X-mode pump wave. The threshold of the parametric instability has been calculated for several recent experimental observations at Tromsø, illustrating that our derived equations for the excitation of parametric instability for X-mode heating can explain the experimental observations. According to our theoretical calculation, a minimum fraction of pump wave electric field needs to be directed along the geomagnetic field direction in order for the parametric instability threshold to be met. A full-wave finite difference time domain simulation has been performed to demonstrate that a small parallel component of pump wave electric field can be achieved during X-mode heating in the presence of inhomogeneous plasma.

  8. Theoretical and experimental investigations of quasi-continuous wave diode arrays side-pumped Yb:YAG slab laser

    Institute of Scientific and Technical Information of China (English)

    Wu Hai-Sheng; Yan Ping; Gong Ma-Li; Liu Qiang

    2004-01-01

    An analytical model of quasi-continuous wave (quasi-CW) diode array side-pumped slab laser for Yb:YAG oscillator in long-pulse free-running has been developed based on the CW model. In this model we first introduce a new parameter,pump pulse width, and make the model available for use in the quasi-CW model. We also give an analytical equation of laser delay time to calculate the laser pulse width. A detailed model is also presented for a new structure laser design, taking account of the geometry of Yb:YAG slab. A quasi-CW diode array side-pumped Yb:YAG slab laser is investigated theoretically and experimentally. Experiments yield a quasi-CW output energy up to 20.36 mJ with the laser pulse width of 654.55μs at 1049 nm when the diode arrays operate at 25 Hz and 1 ms pulse width. The crystal dimensions are 3 mm×8 mm× 1 mm and the doping density is 10 at.%. The experimental results are in good agreement with the predictions of the theoretical model.

  9. Theoretical investigation of the effect of hydrogen addition on the formation and properties of soliton in direct current argon plasma

    International Nuclear Information System (INIS)

    In this study the effect of hydrogen addition on the formation and properties of soliton in direct-current (DC) argon plasma is theoretically investigated. By coupling fluid equations with Poisons equation for such multi-component plasma, the Mach number and amplitude of the soliton are determined following pseudo potential method. Addition of hydrogen in argon discharge leads to the decrease of electron, Ar+ ion density while a reverse trend was observed for ArH+ and hydrogen like ions. It was found that presence of hydrogen like ions in argon plasma affects the formation of soliton with its amplitude significantly decreases as concentration of hydrogen increases. On the other hand, increase in ion to electron temperature ratios of the lighter ions in the discharge also has a significant influence on the amplitude and formation of soliton. The inverse relation between solitons width and amplitude is found to be consistent for the entire range of study

  10. Theoretical investigation on crystal structure, detonation performance and thermal stability of a high density cage hexanitrohexaazaisowurtzitane derivative

    Indian Academy of Sciences (India)

    Li Xiao-Hong; Cui Hong-Ling; Li Li-Ben; Zhang Xian-Zhou

    2013-07-01

    Density functional theory calculations were performed to study the new polynitro cage compound with the similar framework of HNIW. IR spectrum, heat of formation and thermodynamic properties were predicted. The bond dissociation energies and bond orders for the weakest bonds were analysed to investigate the thermal stability of the title compound. The detonation and pressure were evaluated by using the Kamlet-Jacobs equations based on the theoretical density and condensed HOFs. In addition, the results show that there exists an essentially linear relationship between the WBIs of N-NO2 bonds and the charges -QNO2 on the nitro groups. The crystal structure obtained by molecular mechanics belongs to P21/C space group, with lattice parameters Z = 4, a = 12.3421 Å, b = 24.6849 Å, c = 20.4912 Å, = 1.896 g cm-3. The designed compound has high thermal stability and good detonation properties and is a promising high energy density compound.

  11. A Theoretical investigation on HC Mixtures as Possible Alternatives to R134a in Vapor Compression Refrigeration

    Directory of Open Access Journals (Sweden)

    Feiza Memet

    2014-07-01

    Full Text Available This paper provides a theoretical comparison of the performance of refrigerants in use in a vapor comparison cycle. It is about the phase-out of R134a from actual refrigeration system, comparison being performed for this chemical and two more ecological mixtures: R290/R600a described as (30/70 and (40/60. Were investigated effects of condensation temperatures and evaporation temperatures on performance measures as COP (Coefficient of Performance and VCC (volumetric cooling capacity. COP is a measure of the performance of the refrigeration cycle, while VCC is an indicator of compressor size. Results of this study will reveal that R290/R600a (30/70 is a good option when it is about substitution of R134a, from energy efficiency point of view, in terms of COP. R290/R600a (40/60 has VCC values bellow the ones of R134a, but comparable.

  12. Theoretical investigation on the steady-state natural circulation characteristics of a new type of pressurized water reactor

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    This article presents a theoretical investigation on the steady-state natural circulation characteristics of a new type of pressurized water reactor. Through numerically solving the one-dimensional steady-state single-phase conservative equations for the primary circuit and the steady-state two-phase drift-flux conservative equations for the secondary side of the steam generator, the natural circulation characteristics were studied. On the basis of the preliminary calculation analysis, it was found that natural circulation mass flow rate was proportional to the exponential function of the power and that the value of the exponent is related to the operating conditions of the secondary side of the steam generator. The higher the outlet pressure of the secondary side of the steam generator, the higher the primary natural circulation mass flow rate. The larger height difference between the core center and the steam generator center is favorable for the heat removal capacity of the natural circulation.

  13. Theoretical Investigation of Peak-Delay Force Reduction for Caissons Exposed to Non-breaking Short-Crested Waves

    DEFF Research Database (Denmark)

    Burcharth, H. F.; Liu, Z.

    In nature coastal structures are exposed to oblique short-crested waves. The effect of wave incident angle on total wave force on a long caisson are twofold. The one is the force reduction due to the reduction of instantaneous point pressure on the caisson, named point-pressure force reduction....... The other is the force reduction due to the fact that the peak pressures do not occur simultaneously along the caisson, named peak-delay force reduction. These two reduction effects can also be expected with short-crested waves, as the short-crestedness of waves means the spreading of wave energy over...... on the peak-delay force reduction of caissons exposed to non-breaking short-crested waves. Battjes (1982) has investigated theoretically the peak-delay force reduction of shortcrested waves with only one frequency component. Such a force reduction factor cannot be applied because in nature waves are composed...

  14. Martensitic transformation in Heusler alloys Mn{sub 2}YIn (Y=Ni, Pd and Pt): Theoretical and experimental investigation

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Hongzhi, E-mail: luo_hongzhi@163.com [School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Liu, Bohua; Xin, Yuepeng; Jia, Pengzhong; Meng, Fanbin [School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Liu, Enke; Wang, Wenhong; Wu, Guangheng [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

    2015-12-01

    The martensitic transformation and electronic structure of Heusler alloys Mn{sub 2}YIn (Y=Ni, Pd, Pt) have been investigated by both first-principles calculation and experimental investigation. Theoretical calculation reveals that, the energy difference ΔE between the tetragonal martensitic phase and cubic austenitic phase increases with Y varying from Ni to Pt in Mn{sub 2}YIn. Thus a structural transition from cubic to tetragonal is most likely to happen in Heusler alloy Mn{sub 2}PtIn. A single Heusler phase can be obtained in both Mn{sub 2}PtIn and Mn{sub 2}PdIn. A martensitic transformation temperature of 615 K has been identified in Mn{sub 2}PtIn. And in Mn{sub 2}PdIn, the austenitic phase is stable and no martensitic transformation is observed till 5 K. This indicates there may exist a positive relation between ΔE and martensitic transformation temperature. Calculated results show that Mn{sub 2}YIn are all ferrimagnets in both austenitic and martensitic phases. The magnetic properties are mainly determined by the antiparallel aligned Mn spin moments. These findings can help to develop new FSMAs with novel properties. - Highlights: • Positive relation between ΔE and martensitic transformation temperature has been observed. • Heusler alloy Mn{sub 2}PdIn has been synthesized successfully and investigated. • Martensitic transformation in Heusler alloys can be predicted by first -principles calculations.

  15. Molecular structure investigation and spectroscopic studies on 2,3-difluorophenylboronic acid: a combined experimental and theoretical analysis.

    Science.gov (United States)

    Karabacak, Mehmet; Kose, Etem; Atac, Ahmet; Ali Cipiloglu, M; Kurt, Mustafa

    2012-11-01

    This work presents the characterization of 2,3-difluorophenylboronic acid (abbreviated as 2,3-DFPBA, C(6)H(3)B(OH)(2)F(2)) by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by FT-IR, FT-Raman UV-Vis, (1)H and (13)C nuclear magnetic resonance (NMR) techniques. The FT-IR spectrum (4000-400 cm(-1)) and the FT-Raman spectrum (3500-10 cm(-1)) in the solid phase were recorded for 2,3-DFPBA. The (1)H and (13)C NMR spectra were recorded in DMSO solution. The UV-Vis absorption spectra of the 2,3-DFPBA that dissolved in water and ethanol were recorded in the range of 200-400 nm. There are four possible conformers for this molecule. The computational results diagnose the most stable conformer of the 2,3-DFPBA as the trans-cis form. The structural and spectroscopic data of the molecule were obtained for all four conformers from DFT (B3LYP) with 6-311++G (d,p) basis set calculations. The theoretical wavenumbers were scaled and compared with experimental FT-IR and FT-Raman spectra. The complete assignments were performed on the basis of the experimental results and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method, interpreted in terms of fundamental modes. We obtained good consistency between experimental and theoretical spectra. (13)C and (1)H NMR chemical shifts of the molecule were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, absorption wavelengths, HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. Finally the calculation results were analyzed to simulate infrared, Raman, NMR and UV spectra of the 2,3-DFPBA which show good agreement with observed spectra. PMID:22902933

  16. Theoretical investigation of heat balance in direct injection (DI) diesel engines for neat diesel fuel and gasoline fumigation

    International Nuclear Information System (INIS)

    The main purpose of the presented study is to evaluate energy balance theoretically in direct injection (DI) diesel engines at different conditions. To analyze energy balance, a zero-dimensional multi-zone thermodynamic model has been developed and used. In this thermodynamic model, zero-dimensional intake and exhaust approximations given by Durgun, zero-dimensional compression and expansion model given by Heywood and quasi-dimensional phenomenological combustion model developed by Shahed and then improved Ottikkutti have been used and developed with new approximations and assumptions. By using the developed model, complete diesel engine cycle, engine performance parameters and exhaust emissions can be determined easily. Also, by using this model energy balance can be analyzed for neat diesel fuel and for light fuel fumigation easily. In the presented study, heat balance has been investigated theoretically for three different engines and various numerical applications have been conducted. In the numerical applications two different turbocharged DI diesel engines and a naturally aspirated DI diesel engine have been used. From these numerical applications, it is determined that, what portion of available fuel energy is converted to useful work, what amount of fuel energy is lost by exhaust gases or lost by heat transfer. In addition, heat balance has been analyzed for gasoline fumigation and some numerical results have been given. Brake effective power and brake specific fuel consumption increase and brake effective efficiency decreases for gasoline fumigation for turbocharged diesel engines used in numerical applications. Combustion duration increases with increasing fumigation ratio and thus heat transfer to the walls increases. Because exhaust temperature increases, exhaust losses also increases for fumigation case

  17. Theoretical and experimental investigations of nanosecond 177.3 nm deep-ultraviolet light by second harmonic generation in KBBF

    Science.gov (United States)

    Yang, F.; Wang, Z.; Zhou, Y.; Li, F.; Xu, J.; Xu, Y.; Cheng, X.; Lu, Y.; Bo, Y.; Peng, Q.; Cui, D.; Zhang, X.; Wang, X.; Zhu, Y.; Xu, Z.

    2009-08-01

    We have presented theoretical and experimental investigations of nanosecond (ns) deep-ultraviolet (DUV) 177.3 nm radiation by means of second harmonic generation (SHG) from a frequency-tripled Nd:YAG laser (355 nm, 49 ns and 10 kHz) in KBe2BO3F2 (KBBF) nonlinear crystal for the first time. A DUV KBBF-SHG numerical model, accounting for linear absorption, pump depletion, beam spatial birefringent walk-off and diffraction, is performed in the Gaussian approximation of spatial and temporal profiles. In the experiment, a maximum average output power of 14.1 mW at 177.3 nm was obtained. The dependence of 177.3 nm output power on the 355 nm pump power was simulated. The calculated results are in good agreement with the measured data. We used the model further to investigate the optical conversion efficiency, pulse width, beam spatial intensity profile and beam quality factor of the generated 177.3 nm light, in particular the effect of beam birefringent walk-off.

  18. An Undergraduate Column Chromatography Experiment.

    Science.gov (United States)

    Danot, M.; And Others

    1984-01-01

    Background information, list of materials needed, and procedures used are provided for an experiment designed to introduce undergraduate students to the theoretical and technical aspects of column chromatography. The experiment can also be shortened to serve as a demonstration of the column chromatography technique. (JN)

  19. Tautomerism in o-hydroxyanilino-1,4-naphthoquinone derivatives: Structure, NMR, HPLC and density functional theoretic investigations

    Science.gov (United States)

    Bhand, Sujit; Patil, Rishikesh; Shinde, Yogesh; Lande, Dipali N.; Rao, Soniya S.; Kathawate, Laxmi; Gejji, Shridhar P.; Weyhermüller, Thomas; Salunke-Gawali, Sunita

    2016-11-01

    Structure and spectral characteristics of 'Ortho' ((E)-4-hydroxy-2-(2‧-(4‧-R)-hydroxyphenyl)-imino)-naphthalen-1(2H)-one) and 'para' (2-(2‧-(4‧-R)-hydroxyphenyl)-amino)-1,4-naphthoquinone) tautomers of o-hydroxyanilino-1,4-naphthoquinone derivatives (Rdbnd H, 1A; sbnd CH3, 2A; and -Cl, 3A) are investigated using the 1H, 13C, DEPT, gDQCOSY, gHSQCAD NMR, HPLC, cyclic voltammetry techniques combined with the density functional theory. The compound 2A crystallizes in monoclinic space group P21/c. wherein the polymer chain is facilitated via Osbnd H⋯O and Csbnd H⋯O intermolecular hydrogen bonding. Marginal variations in bond distances in quinonoid and aminophenol moieties render structural flexibility to these compounds those in solution exist as exist in 'ortho - para' tautomers. 1H and 13C NMR spectra in DMSO-d6 showed two sets of peaks in all compounds; whereas only the para tautomer of for 1A and 2A, the para tautomer is predominant in CD3CN solution. Further the ortho-para interconversion is accompanied by a large up-field signals for C(3)sbnd H(3) in their 1H and 13C NMR spectra. These inferences are corroborated by the density functional theoretic calculations.

  20. Ligand effect on the NMR, vibrational and structural properties of tetra- and hexanuclear ruthenium hydrido clusters: a theoretical investigation.

    Science.gov (United States)

    Del Rosal, I; Jolibois, F; Maron, L; Philippot, K; Chaudret, B; Poteau, R

    2009-03-28

    Structural and spectroscopic properties of tetranuclear ruthenium hydrido clusters, and to a less extent, of hexanuclear ruthenium hydrido clusters, are investigated theoretically. Some of these (H)(n)Ru(k)(L)(m) (k = 4, 6) clusters were experimentally synthesized and characterized. Non-existing structures are also considered in order to examine the role of ligands on their structure, vibrational spectra and (1)H NMR chemical shifts. The calculated properties are found in very good agreement with experimental data, when available. Beyond the intrinsic interest elicited by transition metal clusters, these compounds are also considered in this paper as relevant to diamagnetic ruthenium nanoparticles as well as building blocks of hcp surfaces, which is the ruthenium nanoparticle lattice. On the basis of the very good agreement between experiments and theory, the structural and spectroscopic properties of several model clusters are also predicted in order to bring additional data which may help to analyze the spectral signature of ruthenium nanoparticles. A particular emphasis is put on (1)H NMR, which is of high practical importance for characterizing the presence of hydrides in ruthenium clusters and nanoparticles. Several topics are discussed: the structural preference of surface hydrides for terminal-, edge-bridging or face-capping coordination modes, hydrides adsorption energies, the possible presence of interstitial hydrogen atoms, the dependence of (1)H chemical shifts on ligands and on electron counting. PMID:19274293

  1. Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reduction reaction

    Science.gov (United States)

    Dong, Huilong; Lin, Bin; Gilmore, Keith; Hou, Tingjun; Lee, Shuit-Tong; Li, Youyong

    2015-12-01

    The design and discovery of high-performance metal-free catalytic materials for oxygen reduction reaction (ORR) electrocatalysis is vital for the development of fuel cells. By performing density functional theory (DFT) calculations, we investigate the potential applications of SiC2 siligraphene (g-SiC2) as metal-free ORR catalyst. The g-SiC2 exhibits higher adsorption affinity for the O2 molecule and other ORR intermediates than the traditional Pt (111), and shows good tolerance against CO poisoning. The detailed LH and ER mechanisms in catalyzing ORR by g-SiC2 are simulated and discussed, both in acidic and alkaline environment. We find that, in alkaline environment, the g-SiC2 presents a very low activation barrier (0.16 eV) for the rate determining step (RDS) and shows no overpotential at the equilibrium potential. Our theoretical simulations validate that the siligraphene with alternatively arranged Si and C atoms holds great potential as ORR catalyst in alkaline environment.

  2. Theoretical investigation of the competitive mechanism between dissociation and ionization of H₂⁺ in intense field.

    Science.gov (United States)

    Yao, Hongbin; Zhao, Guangjiu

    2014-10-01

    The competitive mechanism between dissociation and ionization of hydrogen molecular ion in intense field has been theoretically investigated by using an accurate non-Born-Oppenheimer method. The relative yield of fragments indicates that the dissociation and ionization channels are competitive with the increasing laser intensity from 5.0 × 10(13) to 2.0 × 10(14) W/cm(2). In the case of intensity lower than 1.0 × 10(14) W/cm(2), the dissociation channel is dominant, with a minor contribution from ionization. The mechanism of dissociation includes the contributions from the bond softening, bond hardening, below-threshold dissociation, and above-threshold dissociation, which are strongly dependent on the laser intensity and initial vibrational state. Furthermore, the ionization dominates over the dissociation channel at the highest intensity of 2.0 × 10(14) W/cm(2). The reasonable origin of ionization is ascribed as the above-threshold Coulomb explosion, which has been demonstrated by the space-time dependent ionization rate. Moreover, the competition mechanism between dissociation and ionization channels are displayed on the total kinetic energy resolved (KER) spectra, which could be tested at current experimental conditions.

  3. Theoretical and experimental investigations on corrosion control of 65Cu–35Zn brass in nitric acid by two thiophenol derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Ebrahimzadeh, M.; Gholami, M.; Momeni, M. [Metallurgical and Materials Engineering Department, Faculty of Engineering, Ferdowsi University of Mashhad, Mashhad 91775-1111 (Iran, Islamic Republic of); Kosari, A., E-mail: Akosari.ali@gmail.com [Metallurgical and Materials Engineering Department, Faculty of Engineering, Ferdowsi University of Mashhad, Mashhad 91775-1111 (Iran, Islamic Republic of); Moayed, M.H. [Metallurgical and Materials Engineering Department, Faculty of Engineering, Ferdowsi University of Mashhad, Mashhad 91775-1111 (Iran, Islamic Republic of); Davoodi, A. [Materials Engineering Department, Hakim Sabzevari University, Sabzevar 391 (Iran, Islamic Republic of)

    2015-03-30

    Highlights: • Two organic compounds were studied as corrosion inhibitor for brass. • Three equivalent circuits were used to fit the impedance spectra. • Langmuir isotherm was used to determine the inhibitor adsorption type. • An increase in corrosion resistance of brass in the range of 20–35 was detected. • Correlation between quantum chemical and experimental efficiencies was acquired. - Abstract: Inhibitive performance of two thiophenol derivatives namely 4-aminothiophenol (4-ATP) and 4-amino phenol disulfide (4-APD) on corrosion behavior of 65Cu–35Zn brass in 0.5 M HNO{sub 3} was investigated. Potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) and also quantum chemical study were used. 4-APD showed higher efficiency at low temperatures while for higher temperatures the 4-ATP is more efficient. The inhibitors obey Langmuir isotherm and its adsorption is both chemical and physical type. Quantum chemical study reveals that the benzene ring, S and N atoms can be suitable sites for adsorption onto surface. Finally, an acceptable correlation between the theoretical and experimental inhibitor efficiency was acquired.

  4. Theoretical and experimental investigation on the sudden unbalance and rub-impact in rotor system caused by blade off

    Science.gov (United States)

    Wang, Cun; Zhang, Dayi; Ma, Yanhong; Liang, Zhichao; Hong, Jie

    2016-08-01

    Blade loss from a running turbofan rotor will introduce sudden unbalance into the dynamical system, and as a consequence leads to the rub-impact, the asymmetry of rotor and a series of interesting dynamic characteristics. The paper focuses on the theoretical study on the sudden unbalance and rub-impact caused by blade loss, in particular investigates the response of the rotor on a rotor test rig with sudden unbalance and rub-impact device designed respectively. The results reveal that the sudden unbalance will induce impact effect on the rotor, and critical speed frequency is excited in frequency spectrum. Meantime, the impact effect is more obvious for the rotor operating above critical speed. The influence of rub-impact is considered as additional constraint to the rotor, analyzed by the theory of time-varying system for the first time, and the results are evaluated by experimental tests. The study shows that great attention should be paid to the dynamical design for the overhung rotor system, additional constraint and corresponding analysis method in rub-impact need to be intensively studied.

  5. Transition Metal Complexes of Calix[4]arene: Theoretical Investigations into Small Guest Binding within the Host Cavity.

    Science.gov (United States)

    Murphy, Paul; Dalgarno, Scott J; Paterson, Martin J

    2016-02-11

    The ability to selectively detect or store small molecules, such as gases, is of enormous commercial potential. Calixarenes have been studied extensively as host molecules; however, recent synthetic advances have seen the formation of new polymetallic calixarene clusters, which have not yet been explored for such purposes. We therefore present a theoretical study, using Density Functional Theory, to thoroughly investigate the binding preferences of calix[4]arene, with a variety of transition metal cations coordinated to the calixarene tetraphenolic pocket, toward a series of important small molecules, H2S, SO2, H2O, O2, H2, N2, N2O, CO2, NH3, and HCN. It was found that the inclusion of a metal atom at the lower-rim of the calixarene caused significant strengthening of binding energy with all of the small molecules in our study as compared to metal-free calixarene. The guests, SO2 and NH3, were found to bind strongest with H2 binding weakest. Our calculations predict that simply introducing metal coordination of any type to calix[4]arene will make the largest difference to the binding energies. Subsequently changing the type, oxidation state, or the spin state of the metal coordinated to the calixarene tetraphenolic pocket was found to have a lesser effect on these. PMID:26783648

  6. The impact of Dust Storms on both Solar Radiation and Sky temperature in Tabouk Saudi Arabia, theoretical Investigations

    Science.gov (United States)

    Maghrabi, Abdullrahman

    2016-04-01

    Dust particles affect both solar and terrestrial radiation by scattering and absorption and are therefore considered to be a significant climate-forcing factor. Dust storms are a very frequent phenomenon in Saudi Arabia. Several dust storm events occurred in Tabouk, northern region of Saudi Arabia, during the period between 2014-2015. In this study, simulations using the SMART model were conducted to investigate how the dusty conditions affected the solar irradiances during these events. Additionally, theoretical simulations were carried out using MODTRAN program to examine the changes in the infrared sky temperature during dusty conditions. The Atmospheric Optical Depth (AOD) measurements at (500 nm) were used as an input into both programs. The analysis showed that the dusty conditions significantly decrease the global and direct irradiances and increase the diffuse component compared with clear sky days. Also it was found that the dust storms increase the sky temperature in the atmospheric window (8-14 μm) such that the window emissions resembled those of a blackbody and the atmospheric window was almost closed.

  7. The effect of moisture on the structures and properties of lead halide perovskites: a first-principles theoretical investigation.

    Science.gov (United States)

    Zhang, Lei; Ju, Ming-Gang; Liang, WanZhen

    2016-08-17

    With efficiencies exceeding 20% and low production costs, lead halide perovskite solar cells (PSCs) have become potential candidates for future commercial applications. However, there are serious concerns about their long-term stability and environmental friendliness, heavily related to their commercial viability. Herein, we present a theoretical investigation based on the ab initio molecular dynamics (AIMD) simulations and the first-principles density functional theory (DFT) calculations to investigate the effects of sunlight and moisture on the structures and properties of MAPbI3 perovskites. AIMD simulations have been performed to simulate the impact of a few water molecules on the structures of MAPbI3 surfaces terminated in three different ways. The evolution of geometric and electronic structures as well as the absorption spectra has been shown. It is found that the PbI2-terminated surface is the most stable while both the MAI-terminated and PbI2-defective surfaces undergo structural reconstruction, leading to the formation of hydrated compounds in a humid environment. The moisture-induced weakening of photoabsorption is closely related to the formation of hydrated species, and the hydrated crystals MAPbI3·H2O and MA4PbI6·2H2O scarcely absorb the visible light. The electronic excitation in the bare and water-absorbed MAPbI3 nanoparticles tends to weaken Pb-I bonds, especially those around water molecules, and the maximal decrease of photoexcitation-induced bond order can reach up to 20% in the excited state in which the water molecules are involved in the electronic excitation, indicating the accelerated decomposition of perovskites in the presence of sunlight and moisture. This work is valuable for understanding the mechanism of chemical or photochemical instability of MAPbI3 perovskites in the presence of moisture. PMID:27499005

  8. A theoretical investigation of radiative effects and microphysical processes involved in the interaction of aerosol particulates in the atmosphere and validation of the theoretical results with the INDOEX observations

    International Nuclear Information System (INIS)

    A theoretical approach, which is based on certain physical assumptions and quantum physical concepts, has been extended to investigate the radiative effects and the microphysical properties involved in the interaction of aerosol particulates in the atmosphere which may have important climatic effect. The theoretical findings are used to validate some of the observations of Indian Ocean Experiment (INDOEX) during its First Field Phase-98 (FFP-98) and Intense Field Phase-99 (IFP-99). The aerosol optical depth and the radiative forcing of the surface and the top of the atmosphere are computed and the results are found to have a good correspondence with the INDOEX results

  9. Ion and gas chromatography mass spectrometry investigations of organophosphates in lithium ion battery electrolytes by electrochemical aging at elevated cathode potentials

    Science.gov (United States)

    Weber, Waldemar; Wagner, Ralf; Streipert, Benjamin; Kraft, Vadim; Winter, Martin; Nowak, Sascha

    2016-02-01

    The electrochemical aging of commercial non-aqueous lithium hexafluorophosphate (LiPF6)/organic carbonate solvent based lithium ion battery electrolyte has been investigated in view of the formation of ionic and non-ionic alkylated phosphates. Subject was a solvent mixture of ethylene carbonate/ethyl methyl carbonate EC:EMC (1:1, by wt.) with 1 M LiPF6 (LP50 Selectilyte™, BASF). The analysis was carried out by ion chromatography coupled with electrospray ionization mass spectrometry (ESI-MS) for ionic compounds and (headspace) gas chromatography mass spectrometry ((HS)-GC-MS) for non-ionic compounds. The electrochemical aging was performed by galvanostatic charge/discharge cycling and potentiostatic experiments with LiNi0.5Mn1.5O4 (LMNO) as cathode material at increased cut-off potentials (>4.5 V vs. Li/Li+). A strong dependence of the formation of organophosphates on the applied electrode potential was observed and investigated by quantitative analysis of the formed phosphates. In addition, new possible "fingerprint" compounds for describing the electrolyte status were investigated and compared to existing compounds.

  10. MULTISCALE ATOMISTIC SIMULATION OF METAL-OXYGEN SURFACE INTERACTIONS: METHODOLOGICAL DEVELOPMENT, THEORETICAL INVESTIGATION, AND CORRELATION WITH EXPERIMENT - FINAL REPORT

    Energy Technology Data Exchange (ETDEWEB)

    PI: Yang, Judith C., Mechanical Eng. & Materials Science, University of Pittsburgh; Co-PI: McGaughey, Alan, Mechanical Eng., Carnegie Mellon University; Sinnott, Susan and Phillpot, Simon, Materials Science & Eng., University of Florida

    2007-09-30

    input parameters were systematically altered to observe how various physical processes impact morphologies. It was noted that potential gradients, developed to simulate medium-range substrate mediated interactions such as strain, and the probability of an adatom attaching to an island, have the largest effect on island morphologies. Nanorods, and round, square and dendritic shapes have all been observed (see section 2E) which correlate well with experimental observations of the wide range of oxide morphologies produced during in situ oxidation of Cu thin films. The people involved in the development and utilization of TFOx included a post-doc, Dr. Rich McAfee, and a graduate student, Ms. Xuetian Han. Both joined this program in August 2002. Dr. McAfee has been at Brashear Co., in Pittsburgh, PA since June 2004. To allow TFOx to be accessible to the rest of the scientific community, a web-site describing TFOx has been developed: www.tfox.org. No unexpended funds are expected at the completion of the current funding cycle. For in-depth development of the theoretical effort, the Principle Investigator (PI) proposed in the initial grant to collaborate with Dr. Maria Bartelt at Lawrence Livermore National Lab (LLNL). A graduate student, Dr. Guangwen Zhou, was supported within this DOE program for several months, where he was to collaborate with Dr. Bartelt. Unfortunately, Dr. Bartelt became very ill during this time and passed away in 2003. The focus of Dr. Zhou's thesis work (completed in December, 2003) was the wide variety of oxide nanostructures (e.g., nano-rods, domes, and pyramids) that form during oxidation of Cu thin films in situ. His primary contribution while supported on this DOE grant was the demonstration that the elastic strain relief model, as developed by Tersoff and Tromp to explain nanorod formation in Ge/Si system, explains Cu2O nano-rod formation when Cu(100) is oxidized around 600C. Validation of this model requires surface and interface energies

  11. Theoretical investigations on two-phase flow instability in parallel channels under axial non-uniform heating

    International Nuclear Information System (INIS)

    Highlights: • We developed a model based on homogeneous flow model to analyze two-phase flow instability in parallel channels. • The influence of axial non-uniform heating on the system stability has been investigated. • Influences of various factors on system instability under cosine heat flux have been studied. • The system under top-peaked heat flux is the most stable system. - Abstract: Two-phase flow instability in parallel channels heated by axial non-uniform heat flux has been theoretically studied in this paper. The system control equations of parallel channels were established based on the homogeneous flow model in two-phase region. Semi-implicit finite-difference scheme and staggered mesh method were used to discretize the equations, and the difference equations were solved by chasing method. Cosine, bottom-peaked and top-peaked heat fluxes were used to study the influence of non-uniform heating on two-phase flow instability of the parallel channels system. The marginal stability boundaries (MSB) of parallel channels and three-dimensional instability spaces (or instability reefs) under different heat flux conditions have been obtained. Compared with axial uniform heating, axial non-uniform heating will affect the system stability. Cosine and bottom-peaked heat fluxes can destabilize the system stability in high inlet subcooling region, while the opposite effect can be found in low inlet subcooling region. However, top-peaked heat flux can enhance the system stability in the whole region. In addition, for cosine heat flux, increasing the system pressure or inlet resistance coefficient can strengthen the system stability, and increasing the heating power will destabilize the system stability. The influence of inlet subcooling number on the system stability is multi-valued under cosine heat flux

  12. Bonding, Structure, and Stability of Clusters: Some Surprising Results from an Experimental and Theoretical Investigation in Gas Phase

    Directory of Open Access Journals (Sweden)

    Melissa S. Caetano

    2013-01-01

    Full Text Available Structure and stability of clusters in the ground state were analyzed at the theoretical and experimental levels. Our experimental and theoretical findings showed that the clusters in gas phase tend to form mainly planar rings of four members. The symmetry and the small dipole moment in these specific configurations suggested that their stability could be associated with an alignment of the water molecules, maximizing attractive electrostatic interactions caused by changes in the charge distribution of the clusters.

  13. Investigation of a fusion technique for the determination of total sulfur in geological samples by ion chromatography

    Energy Technology Data Exchange (ETDEWEB)

    Stallings, E.A.; Candelaria, L.M.; Gladney, E.S.

    1988-06-01

    The authors have encountered the need for a rapid, accurate, precise, and sensitive method for measuring total sulfur in large numbers of geological samples. Numerous environmental studies of sulfur deposition due to sulfur dioxide emission from combustion and industry are currently under way. Several techniques for measuring total sulfur in soils and other silicate materials have been published including neutron activation analysis, thermal neutron capture prompt ..gamma..-ray spectrometry, inductively coupled plasma atomic emission spectrometry, isotope dilution mass spectrometry, X-ray fluorescence, turbidimetry, ion chromatography (IC), iodimetric titration, and fluorometry. However, none of these methods is completely satisfactory for routine analysis of large numbers of samples. Many have levels of detection that are inadequate for measuring low levels of total sulfur (<100 ..mu..g/g) often encountered in soils. Several utilize only aqueous extracts of the soils and do not provide a total sulfur determination. Others require extensive sample preparation, are susceptible to loss of sulfur during oxidation, or produce incomplete conversion of sulfur species to sulfate. The objective of this work was to evaluate the accuracy of IC determination of sulfate for Na/sub 2/O/sub 2/ soil fusions by comparing the results obtained for reference materials with literature values reported for other techniques. They were also interested in determining if this fusion method would be rapid enough to handle large numbers of samples.

  14. Numerical investigation into the effects of ordered particle packing and slip flow on the performance of chromatography.

    Science.gov (United States)

    Yan, Xiaohong; Wang, Qiuwang

    2013-05-01

    The pressure drop and the plate height of chromatography columns packed with particles in the face-centered cubic, the body-centered cubic and the simple cubic configurations are calculated by a volume averaging method model. It is found that the Kozeny-Carman equation provides a reasonable prediction of the pressure drop when particles are in the face-centered cubic configuration, but overestimates the pressure drop when particles are in the body-centered cubic and the simple cubic configurations. The face-centered cubic configuration has the advantage to provide a smaller longitudinal dispersion coefficient than the body-centered cubic, the simple cubic, and the random configurations. The pressure drop and the plate height for slip flow through particles in the face-centered cubic configuration are lower than that for no-slip flow. The values of the smallest reduced plate height of columns packed with particles in the face-centered cubic configuration for no-slip flow and slip flow are about 0.084 and 0.059, respectively. The plate height of the ordered particle packing structures is smaller and the effect of slip flow on the plate height is less remarkable than results reported in literature.

  15. Theoretical Investigation of Dynamic Properties of Magnetic Molecule Systems as Probed by NMR and Pulsed Fields Experiments

    Energy Technology Data Exchange (ETDEWEB)

    Rousochatzakis, Ioannis [Iowa State Univ., Ames, IA (United States)

    2005-12-17

    The field of molecular magnetism[l-6] has become a subject of intense theoretical and experimental interest and has rapidly evolved during the last years. This inter-disciplinary field concerns magnetic systems at the molecular or "nanoscopic" level, whose realization has become feasible due to recent advances in the field of chemical synthesis. The present theoretical work provides a first step towards exploiting the possibilities that are offered by probing magnetic molecules using external magnetic fields with high sweep rates. These probes, apart for providing information specific to magnetic molecules, offer the possibility of conducting a detailed study of the relaxational behavior of interacting spin systems as a result of their coupling with a "heat bath" and in particular the excitations of the host lattice. Development of a broad theoretical framework for dealing with relaxational phenomena induced by dynamical magnetic fields is indeed a worthy goal.

  16. Probing the early stages of salt nucleation—Experimental and theoretical investigations of sodium/potassium thiocyanate cluster anions

    Science.gov (United States)

    Deng, S. H. M.; Kong, Xiang-Yu; Wang, Xue-Bin

    2015-01-01

    Due to the fast solvent evaporation in electrospray ionization (ESI), the concentration of initially dilute electrolyte solutions rapidly increases to afford the formation of supersaturated droplets and generation of various pristine anhydrous salt clusters in the gas phase. The size, composition, and charge distributions of these clusters, in principle, witness the nucleation evolution in solutions. Herein, we report a microscopic study on the initial stage of nucleation and crystallization of sodium/potassium thiocyanate salt solutions simulated in the ESI process. Singly charged M x (SCN)x + 1 - , doubly charged M y (SCN)y + 2 2 - (M = Na, K), and triply charged K z (SCN)z + 3 3 - anion clusters (x, y, and z stand for the number of alkali atoms in the singly, doubly, and triply charged clusters, respectively) were produced via electrospray of the corresponding salt solutions and were characterized by negative ion photoelectron spectroscopy (NIPES). The vertical detachment energies (VDEs) of these sodium/potassium thiocyanate cluster anions were obtained, and theoretical calculations were carried out for the sodium thiocyanate clusters in assisting spectral identification. The measured VDEs of singly charged anions M x (SCN)x + 1 - (M = Na and K) demonstrate that they are superhalogen anions. The existence of doubly charged anions M y (SCN)y + 2 2 - (y = 2x, x ≥ 4 and 3 for M = Na and K, respectively) and triply charged anions K z (SCN)z + 3 3 - (z = 3x, x ≥ 6) was initially discovered from the photoelectron spectra for those singly charged anions of M x (SCN)x + 1 - with the same mass-to-charge ratio (m/z), and later independently confirmed by the observation of their distinct mass spectral distributions and by taking their NIPE spectra for those pure multiply charged anions with their m/z different from the singly charged species. For large clusters, multiply charged clusters were found to become preferred, but at higher temperatures, those multiply charged

  17. Theoretical and experimental investigation of drug-polymer interaction and miscibility and its impact on drug supersaturation in aqueous medium.

    Science.gov (United States)

    Baghel, Shrawan; Cathcart, Helen; O'Reilly, Niall J

    2016-10-01

    Amorphous solid dispersions (ASDs) have the potential to offer higher apparent solubility and bioavailability of BCS class II drugs. Knowledge of the solid state drug-polymer solubility/miscibility and their mutual interaction are fundamental requirements for the effective design and development of such systems. To this end, we have carried out a comprehensive investigation of various ASD systems of dipyridamole and cinnarizine in polyvinylpyrrolidone (PVP) and polyacrylic acid (PAA) at different drug loadings. Theoretical and experimental examinations (by implementing binary and ternary Flory-Huggins (F-H) theory) related to drug-polymer interaction/miscibility including solubility parameter approach, melting point depression method, phase diagram, drug-polymer interaction in the presence of moisture and the effect of drug loading on interaction parameter were performed. The information obtained from this study was used to predict the stability of ASDs at different drug loadings and under different thermal and moisture conditions. Thermal and moisture sorption analysis not only provided the composition-dependent interaction parameter but also predicted the composition dependent miscibility. DPM-PVP, DPM-PAA and CNZ-PAA systems have shown molecular level mixing over the complete range of drug loading. For CNZ-PVP, the presence of a single Tg at lower drug loadings (10, 20 and 35%w/w) indicates the formation of solid solution. However, drug recrystallization was observed for samples with higher drug weight fractions (50 and 65%w/w). Finally, the role of polymer in maintaining drug supersaturation has also been explored. It has been found that drug-polymer combinations capable of hydrogen-bonding in the solution state (DPM-PVP, DPM-PAA and CNZ-PAA) are more effective in preventing drug crystallization compared to the drug-polymer systems without such interaction (CNZ-PVP). The DPM-PAA system outperformed all other ASDs in various stability conditions (dry-state, in

  18. Theoretical and experimental investigation of drug-polymer interaction and miscibility and its impact on drug supersaturation in aqueous medium.

    Science.gov (United States)

    Baghel, Shrawan; Cathcart, Helen; O'Reilly, Niall J

    2016-10-01

    Amorphous solid dispersions (ASDs) have the potential to offer higher apparent solubility and bioavailability of BCS class II drugs. Knowledge of the solid state drug-polymer solubility/miscibility and their mutual interaction are fundamental requirements for the effective design and development of such systems. To this end, we have carried out a comprehensive investigation of various ASD systems of dipyridamole and cinnarizine in polyvinylpyrrolidone (PVP) and polyacrylic acid (PAA) at different drug loadings. Theoretical and experimental examinations (by implementing binary and ternary Flory-Huggins (F-H) theory) related to drug-polymer interaction/miscibility including solubility parameter approach, melting point depression method, phase diagram, drug-polymer interaction in the presence of moisture and the effect of drug loading on interaction parameter were performed. The information obtained from this study was used to predict the stability of ASDs at different drug loadings and under different thermal and moisture conditions. Thermal and moisture sorption analysis not only provided the composition-dependent interaction parameter but also predicted the composition dependent miscibility. DPM-PVP, DPM-PAA and CNZ-PAA systems have shown molecular level mixing over the complete range of drug loading. For CNZ-PVP, the presence of a single Tg at lower drug loadings (10, 20 and 35%w/w) indicates the formation of solid solution. However, drug recrystallization was observed for samples with higher drug weight fractions (50 and 65%w/w). Finally, the role of polymer in maintaining drug supersaturation has also been explored. It has been found that drug-polymer combinations capable of hydrogen-bonding in the solution state (DPM-PVP, DPM-PAA and CNZ-PAA) are more effective in preventing drug crystallization compared to the drug-polymer systems without such interaction (CNZ-PVP). The DPM-PAA system outperformed all other ASDs in various stability conditions (dry-state, in

  19. Gas Chromatography.

    Science.gov (United States)

    Karasek, Francis W.; And Others

    1984-01-01

    This review covers fundamental developments in gas chromatography during 1982 and 1983. Literature is considered under these headings: columns; liguid phases; solid supports; sorption processes and solvents; open tubular column gas chromatography; instrumentation; high-resolution columns and applications; other techniques; qualitative and…

  20. Using Affinity Chromatography to Investigate Novel Protein-Protein Interactions in an Undergraduate Cell and Molecular Biology Lab Course

    Science.gov (United States)

    Belanger, Kenneth D.

    2009-01-01

    Inquiry-driven lab exercises require students to think carefully about a question, carry out an investigation of that question, and critically analyze the results of their investigation. Here, we describe the implementation and assessment of an inquiry-based laboratory exercise in which students obtain and analyze novel data that contribute to our…

  1. Multiscale atomistic simulation of metal-oxygen surface interactions: methodological development, theoretical investigation, and correlation with experiment

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Judith C. [University of Pittsburgh

    2015-01-09

    The purpose of this grant is to develop the multi-scale theoretical methods to describe the nanoscale oxidation of metal thin films, as the PI (Yang) extensive previous experience in the experimental elucidation of the initial stages of Cu oxidation by primarily in situ transmission electron microscopy methods. Through the use and development of computational tools at varying length (and time) scales, from atomistic quantum mechanical calculation, force field mesoscale simulations, to large scale Kinetic Monte Carlo (KMC) modeling, the fundamental underpinings of the initial stages of Cu oxidation have been elucidated. The development of computational modeling tools allows for accelerated materials discovery. The theoretical tools developed from this program impact a wide range of technologies that depend on surface reactions, including corrosion, catalysis, and nanomaterials fabrication.

  2. Investigation of a new core-shell particle column for ion-pair reversed-phase liquid chromatography analysis of oligonucleotides.

    Science.gov (United States)

    Biba, Mirlinda; Welch, Christopher J; Foley, Joe P

    2014-08-01

    A new core-shell particle column showed excellent performance and durability for separation of short (∼21-mer) ribonucleic acid (RNA) oligonucleotides by ion-pair reversed-phase liquid chromatography (IP-RPLC). Previously investigated core-shell C18 columns showed excellent peak shapes and separations of closely eluting impurities by IP-RPLC. However, these columns showed only modest long-term stability at the neutral pH and elevated column temperatures of ≥60°C, typically used for IP-RPLC analysis of oligonucleotides. The newly introduced SunShell C18 column provided separations comparable to the previously evaluated core-shell columns, but with significantly improved long-term column stability when operated at neutral pH and elevated column temperature.

  3. Ion chromatography electrospray ionization mass spectrometry method development and investigation of lithium hexafluorophosphate-based organic electrolytes and their thermal decomposition products.

    Science.gov (United States)

    Kraft, Vadim; Grützke, Martin; Weber, Waldemar; Winter, Martin; Nowak, Sascha

    2014-08-01

    A method based on the coupling of ion chromatography (IC) and electrospray ionization mass spectrometry (ESI-MS) for the separation and determination of thermal decomposition products of LiPF6-based organic electrolytes is presented. The utilized electrolytes, LP30 and LP50, are commercially available and consist of 1mol/l LiPF6 dissolved in ethylene carbonate/dimethyl carbonate and ethylene carbonate/ethyl methyl carbonate, respectively. For the separation method development three ion chromatographic columns with different capacity and stationary phase were used and compared. Besides the known hydrolysis products of lithium hexafluorophosphate, several new organophosphates were separated and identified with the developed IC-ESI-MS method during aging investigations of the electrolytes. The chemical structures were elucidated with IC-ESI-MS/MS. PMID:24939088

  4. Design theory and experimental investigation of the low frequency and high power rare earth magnetostrictive flextensional transducer (I). Theoretical part

    Institute of Scientific and Technical Information of China (English)

    HE Xiping; SUN Jincai; LI Bin

    2001-01-01

    The energy relationships among all the elements, by which the magnetostrictive transducers are manufactured, in Finite Element Method (FEM) are analyzed, then the expressions of FEM dynamics equations and performances formulas for magnetostrictive transducers are derived. The vibrating modes of the class VII transducer and its shell vibration are calculated theoretically and the results point out that there is a breathing mode and if the transducer works at this mode, the transducer will vibrate with a greater volume speed and source level.

  5. Experimental and theoretical investigations on isotope selective excitation in multi-step laser photoionisation schemes: a spectral simulation approach

    International Nuclear Information System (INIS)

    Multi-step laser excitation of atoms in the vapor phase results in preferential excitation of one isotope in comparison to the other isotopes. When the laser power is just sufficient to saturate the transition, the degree of selectivity depends only on the spectroscopic parameters such as the isotope shift of the constituent isotopes, hyperfine structure (in case of odd isotopes), linewidth of the excitation laser, Doppler width of the atoms and the photoionisation scheme used. Isotope selectivity is an important parameter useful for estimating the efficacy of a photoionisation scheme to selectively excite (and ionise) to the desired degree. From the basic principles of laser spectroscopy, few generalised conclusions can be made about the effect of spectroscopic parameters on the isotopic selectivity. However, in several cases the isotopic selectivity is a result of complex interplay of these parameters. In order to use the multi-step photoionisation schemes for selective excitation of the isotopes, a simple qualitative understanding is not sufficient. Therefore, it is necessary to quantitatively estimate the effect of these parameters on the selective excitation of the isotope of interest. We have developed a new theoretical model 'spectral simulation method' for the calculation of isotopic selectivity. The model is based on the classical line shapes of the atomic transitions for the estimation of the wing overlap of unwanted isotopes at the resonance frequency of the isotope of interest. The model has been applied to several atomic systems and is found to be in good agreement with other theoretical and experimental results. In the present report we describe various details of this new theoretical model and some of the studies carried out for the calculation of isotopic selectivity using this model. (author)

  6. Effect of Gap Size on Coating Extrusion of Pb-GF Composite Wire by Theoretical Calculation and Experimental Investigation

    Institute of Scientific and Technical Information of China (English)

    Wenbin FANG; Hongfei SUN; Erde WANG; Yaohong GENG

    2005-01-01

    A new method using lead coated glass fiber to produce continuous wire for battery grid of electric vehicles (EVs)and hybrid electric vehicles (HEVs) was introduced. Under equal flow, both the maximum and minimum theoretical value of gap size were studied and estimation equation was established. The experimental results show that the gap size is a key parameter for the continuous coating extrusion process. Its maximum value (Hmax) is 0.24 mm and the minimum one (Hmin) is 0.12 mm. At a gap size of 0.18 mm, the maximum of metal extrusion per unit of time and optimal coating speed could be obtained.

  7. Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene

    Science.gov (United States)

    de Sousa, Sara M. R.; Fernandes, Sergio A.; De Almeida, Wagner B.; Guimarães, Luciana; Abranches, Paula A. S.; Varejão, Eduardo V. V.; Nascimento, Clebio S., Jr.

    2016-02-01

    The present letter reports, for the first time, results from a theoretical analysis of the inclusion process involving the prilocaine into the p-sulfonic acid calix[6]arene. Structure and stabilization energies were calculated, in both gas and aqueous phases, using a sequential methodology based on semiempirical and Density Functional Theory (DFT) calculations. From the results, a qualitative structure property relationship could be established with some main structural features being relevant for inclusion complex stabilization: (i) the hydrogen bonds established between guest and host molecules, (ii) the dispersion effect and (iii) the inclusion mode of guest molecule into the host cavity.

  8. Theoretical and Experimental Investigation of Flexural Wave Propagating in a Periodic Pipe with Fluid-Filled Loading

    Institute of Scientific and Technical Information of China (English)

    WEN Ji-Hong; SHEN Hui-Jie; YU Dian-Long; WEN Xi-Sen

    2010-01-01

    @@ Based on the Bragg scattering mechanism of phononic crystals(PCs),a periodic composite material pipe with fluid loading is designed and studied.The band structure of the flexural wave in the periodic pipe is calculated with the transfer matrix(TM)method.A periodic piping experimental system is designed,and the vibration experiment is performed to validate the attenuation ability of the periodic pipe structure.Finally,a finiteelement pipe model is constructed using the MSC-Actran software,and the calculated results match well with the vibration experiment.The errors between the theoretical calculation results and the vibration experimental results are analyzed.

  9. Of Chains and Rings: Synthetic Strategies and Theoretical Investigations for Tuning the Structure of Silver Coordination Compounds and Their Applications

    Directory of Open Access Journals (Sweden)

    Tünde Vig Slenters

    2010-05-01

    Full Text Available Varying the polyethyleneglycol spacer between two (iso-nicotinic groups of the ligand systems, a large structural variety of silver coordination compounds was obtained, starting with zero-dimensional ring systems, via one-dimensional chains, helices and double-helices to two-dimensional polycatenanes. Theoretical calculations help to understand their formation and allow predictions in some cases. These structures can be tuned by careful design of the ligand, the use of solvent and the counter ions, influencing also other important properties such as light stability and solubility. The latter is important in the context of biomedical applications, using silver compounds as antimicrobial agents.

  10. Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations

    Energy Technology Data Exchange (ETDEWEB)

    Bhaskaran-Nair, Kiran; Shelton, William A. [Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Valiev, Marat; Kowalski, Karol, E-mail: karol.kowalski@pnnl.gov [William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352 (United States); Deng, S. H. M.; Wang, Xue-Bin, E-mail: xuebin.wang@pnnl.gov [Physical Sciences Division, Pacific Northwest National Laboratory, K8-88, P.O. Box 999, Richland, Washington 99352 (United States)

    2015-12-14

    The photophysics of the Green Fluorescent Protein (GFP) chromophore is critically dependent on its local structure and on its environment. Despite extensive experimental and computational studies, there remain many open questions regarding the key fundamental variables that govern this process. One outstanding problem is the role of autoionization as a possible relaxation pathway of the excited state under different environmental conditions. This issue is considered in our work through combined experimental and theoretical studies of microsolvated clusters of the deprotonated p-hydroxybenzylidene-2,3-dimethylimidazolinone anion (HBDI{sup −}), an analog of the GFP chromophore. Through selective generation of microsolvated structures of predetermined size and subsequent analysis of experimental photoelectron spectra by high level ab initio methods, we are able to precisely identify the structure of the system, establish the accuracy of theoretical data, and provide reliable description of auto-ionization process as a function of hydrogen-bonding environment. Our study clearly illustrates the first few water molecules progressively stabilize the excited state of the chromophore anion against the autodetached neutral state, which should be an important trait for crystallographic water molecules in GFPs that has not been fully explored to date.

  11. Probing microhydration effect on the electronic structure of the GFP chromophore anion. Photoelectron spectroscopy and theoretical investigations

    Energy Technology Data Exchange (ETDEWEB)

    Bhaskaran-Nair, Kiran [Louisiana State Univ., Baton Rouge, LA (United States); Valiev, Marat [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Atmospheric Science and Global Change Div. (ASGC); Deng, Shihu [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Shelton, William A. [Louisiana State Univ., Baton Rouge, LA (United States); Kowalski, Karol [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Atmospheric Science and Global Change Div. (ASGC); Wang, Xue B. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2015-12-14

    The photophysics of Green Fluorescent Protein (GFP) chromophore is critically dependent on its local structure and on its environment. Despite extensive experimental and computational studies, there remain many open questions regarding the key fundamental variables that govern this process. One outstanding problem is the role of autoionization as a possible relaxation pathway of the excited state under different environmental conditions. This issue is considered in our work through combined experimental and theoretical studies of microsolvated clusters of the deprotonated p-hydroxybenzylidene-2,3-dimethylimidazolinone anion (HBDI⁻), an analog of GFP chromophore. Through selective generation of microsolvated structures of predetermined size and subsequent analysis of experimental photoelectron spectra by high level ab-initio methods we are able to precisely identify the structure of the system, establish the accuracy of theoretical data, and provide reliable description of auto-ionization process as a function of hydrogen-bonding environment. Our study clearly illustrates the first few water molecules progressively stabilize the excited state of the chromophore anion against the autodetached neutral state, which should be an important trait for crystallographic water molecules in GFPs that has not been fully explored to date.

  12. Theoretical investigation on the inclusion of TCDD with {beta}-cyclodextrin by performing QM calculations and MD simulations

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Wenxiao [Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, Shandong University, Jinan 250100 (China); Zhang, Dongju, E-mail: zhangdj@sdu.edu.cn [Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, Shandong University, Jinan 250100 (China); Zhan, Jinhua [Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, Shandong University, Jinan 250100 (China)

    2011-09-15

    Highlights: {yields} We study the inclusion mechanism of TCDD with {beta}-CD by theoretical methods. {yields} Clearly, the formation of inclusion complex is an energetically driven process. {yields} The inclusion complex can be detected by IR and Raman techniques. {yields} The results imply that {beta}-CD may be used as a host molecule to enrich TCDD molecules. - Abstract: The rapid enrichment and detection of trace polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) are currently challenging issues in the field of environmental science. In this paper, by performing quantum chemistry (QM) calculations and molecular dynamics (MD) simulations, we studied the inclusion complexation of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), a representative PCDD molecule, with {beta}-cyclodextrin ({beta}-CD), one of the widely used compounds in supramolecular chemistry. The calculated results reveal that the stable inclusion complex can be formed in both the gas phase and solvent, which proposes that {beta}-CD may serve as a potential substrate enriching TCDD. The calculated vibrational spectra indicate that the infrared (IR) and Raman spectroscopy may be suitable for the detection of {beta}-CD-modified TCDD. The present theoretical results may be informative to environmental scientists who are devoting themselves to developing effective methods for detection and treatment of POPs.

  13. Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations

    Science.gov (United States)

    Bhaskaran-Nair, Kiran; Valiev, Marat; Deng, S. H. M.; Shelton, William A.; Kowalski, Karol; Wang, Xue-Bin

    2015-12-01

    The photophysics of the Green Fluorescent Protein (GFP) chromophore is critically dependent on its local structure and on its environment. Despite extensive experimental and computational studies, there remain many open questions regarding the key fundamental variables that govern this process. One outstanding problem is the role of autoionization as a possible relaxation pathway of the excited state under different environmental conditions. This issue is considered in our work through combined experimental and theoretical studies of microsolvated clusters of the deprotonated p-hydroxybenzylidene-2,3-dimethylimidazolinone anion (HBDI-), an analog of the GFP chromophore. Through selective generation of microsolvated structures of predetermined size and subsequent analysis of experimental photoelectron spectra by high level ab initio methods, we are able to precisely identify the structure of the system, establish the accuracy of theoretical data, and provide reliable description of auto-ionization process as a function of hydrogen-bonding environment. Our study clearly illustrates the first few water molecules progressively stabilize the excited state of the chromophore anion against the autodetached neutral state, which should be an important trait for crystallographic water molecules in GFPs that has not been fully explored to date.

  14. Games and Diabetes: A Review Investigating Theoretical Frameworks, Evaluation Methodologies, and Opportunities for Design Grounded in Learning Theories.

    Science.gov (United States)

    Lazem, Shaimaa; Webster, Mary; Holmes, Wayne; Wolf, Motje

    2016-03-01

    Here we review 18 articles that describe the design and evaluation of 1 or more games for diabetes from technical, methodological, and theoretical perspectives. We undertook searches covering the period 2010 to May 2015 in the ACM, IEEE, Journal of Medical Internet Research, Studies in Health Technology and Informatics, and Google Scholar online databases using the keywords "children," "computer games," "diabetes," "games," "type 1," and "type 2" in various Boolean combinations. The review sets out to establish, for future research, an understanding of the current landscape of digital games designed for children with diabetes. We briefly explored the use and impact of well-established learning theories in such games. The most frequently mentioned theoretical frameworks were social cognitive theory and social constructivism. Due to the limitations of the reported evaluation methodologies, little evidence was found to support the strong promise of games for diabetes. Furthermore, we could not establish a relation between design features and the game outcomes. We argue that an in-depth discussion about the extent to which learning theories could and should be manifested in the design decisions is required. PMID:26337753

  15. Games and Diabetes: A Review Investigating Theoretical Frameworks, Evaluation Methodologies, and Opportunities for Design Grounded in Learning Theories.

    Science.gov (United States)

    Lazem, Shaimaa; Webster, Mary; Holmes, Wayne; Wolf, Motje

    2016-03-01

    Here we review 18 articles that describe the design and evaluation of 1 or more games for diabetes from technical, methodological, and theoretical perspectives. We undertook searches covering the period 2010 to May 2015 in the ACM, IEEE, Journal of Medical Internet Research, Studies in Health Technology and Informatics, and Google Scholar online databases using the keywords "children," "computer games," "diabetes," "games," "type 1," and "type 2" in various Boolean combinations. The review sets out to establish, for future research, an understanding of the current landscape of digital games designed for children with diabetes. We briefly explored the use and impact of well-established learning theories in such games. The most frequently mentioned theoretical frameworks were social cognitive theory and social constructivism. Due to the limitations of the reported evaluation methodologies, little evidence was found to support the strong promise of games for diabetes. Furthermore, we could not establish a relation between design features and the game outcomes. We argue that an in-depth discussion about the extent to which learning theories could and should be manifested in the design decisions is required.

  16. Optimal electron irradiation as a tool for functionalization of MoS{sub 2}: Theoretical and experimental investigation

    Energy Technology Data Exchange (ETDEWEB)

    Karmakar, Debjani, E-mail: karmakar.debjani@gmail.com; Padma, N.; Ghosh, M.; Kaur, M.; Chandrasekhar Rao, T. V. [Technical Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Halder, Rumu; Abraham, Geogy [Material Science Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Vaibhav, K. [Computer Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Bhattacharya, D. [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

    2015-04-07

    We demonstrate the utility of electron irradiation as a tool to enhance device functionality of graphene-analogous MoS{sub 2}. With the help of first-principles based calculations, vacancy-induced changes of various electronic properties are shown to be a combined result of crystal-field modification and spin-orbital coupling. A comparative theoretical study of various possible vacancy configurations both in bulk and monolayer MoS{sub 2} and related changes in their respective band-structures help us to explain plausible irradiation induced effects. Experimentally, various structural forms of MoS{sub 2} in bulk, few layered flakes, and nanocrystals are observed to exhibit important modification of their magnetic, transport, and vibrational properties, following low doses of electron irradiation. While irradiated single crystals and nanocrystals show an enhanced magnetization, transport properties of few-layered devices show a significant increase in their conductivity, which can be very useful for fabrication of electronic devices. Our theoretical calculations reveal that this increase in n-type conductivity and magnetization can be correlated with the presence of sulfur and molybdenum vacancies.

  17. Theoretical investigation on the inclusion of TCDD with β-cyclodextrin by performing QM calculations and MD simulations

    International Nuclear Information System (INIS)

    Highlights: → We study the inclusion mechanism of TCDD with β-CD by theoretical methods. → Clearly, the formation of inclusion complex is an energetically driven process. → The inclusion complex can be detected by IR and Raman techniques. → The results imply that β-CD may be used as a host molecule to enrich TCDD molecules. - Abstract: The rapid enrichment and detection of trace polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) are currently challenging issues in the field of environmental science. In this paper, by performing quantum chemistry (QM) calculations and molecular dynamics (MD) simulations, we studied the inclusion complexation of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), a representative PCDD molecule, with β-cyclodextrin (β-CD), one of the widely used compounds in supramolecular chemistry. The calculated results reveal that the stable inclusion complex can be formed in both the gas phase and solvent, which proposes that β-CD may serve as a potential substrate enriching TCDD. The calculated vibrational spectra indicate that the infrared (IR) and Raman spectroscopy may be suitable for the detection of β-CD-modified TCDD. The present theoretical results may be informative to environmental scientists who are devoting themselves to developing effective methods for detection and treatment of POPs.

  18. Theoretical and experimental investigation of magnetoelectric effect for bending-tension coupled modes in magnetostrictive-piezoelectric layered composites

    Science.gov (United States)

    Hasanyan, D.; Gao, J.; Wang, Y.; Viswan, R.; Li, M.; Shen, Y.; Li, J.; Viehland, D.

    2012-07-01

    In this paper, we discuss a theoretical model with experimental verification for the resonance enhancement of magnetoelectric (ME) interactions at frequencies corresponding to bending-tension oscillations. A dynamic theory of arbitrary laminated magneto-elasto-electric bars was constructed. The model included bending and longitudinal vibration effects for predicting ME coefficients in laminate bar composite structures consisting of magnetostrictive, piezoelectric, and pure elastic layers. The thickness dependence of stress, strain, and magnetic and electric fields within a sample are taken into account, as such the bending deformations should be considered in an applied magnetic or electric field. The frequency dependence of the ME voltage coefficients has obtained by solving electrostatic, magnetostatic, and elastodynamic equations. We consider boundary conditions corresponding to free vibrations at both ends. As a demonstration, our theory for multilayer ME composites was then applied to ferromagnetic-ferroelectric bilayers, specifically Metglas-PZT ones. A theoretical model is presented for static (low-frequency) ME effects in such bilayers. We also performed experiments for these Metglas-PZT bilayers and analyzed the influence of Metglas geometry (length and thickness) and Metglas/PZT volume fraction on the ME coefficient. The frequency dependence of the ME coefficient is also presented for different geometries (length, thickness) of Metglas. The theory shows good agreement with experimental data, even near the resonance frequency.

  19. Spectroscopic and theoretical investigations of vibrational frequencies in binary unsaturated transition-metal carbonyl cations, neutrals, and anions.

    Science.gov (United States)

    Zhou, M; Andrews, L; Bauschlicher, C W

    2001-07-01

    Figure 18 presents the C-O stretching vibrational frequencies of the first-row transition-metal monocarbonyl cations, neutrals, and anions in solid neon; similar diagrams have been reported for neutral MCO species in solid argon, but three of the early assignments have been changed by recent work and one new assignment added. The laser-ablation method produces mostly neutral atoms with a few percent cations and electrons for capture to make anions; in contrast, thermal evaporation gives only neutral species. Hence, the very recent neon matrix investigations in our laboratory provide carbonyl cations and anions for comparison to neutrals on a level playing field. Several trends are very interesting. First, for all metals, the C-O stretching frequencies follow the order cations > neutrals > anions with large diagnostic 100-200 cm-1 separations, which is consistent with the magnitude of the metal d to CO pi * donation. Second, for a given charge, there is a general increase in C-O stretching vibrational frequencies with increasing metal atomic number, which demonstrates the expected decrease in the metal to CO pi * donation with increasing metal ionization potential. Some of the structure in this plot arises from the extra stability of the filled and half-filled d shell and from the electron pairing that occurs at the middle of the TM row; the plot resembles the "double-humped" graph found for the variation in properties across a row of transition metals. For the anions, the variation with metal atom is the smallest since all of the metals can easily donate charge to the CO ligand. Third, for the early transition-metal Ti, V, and Cr families, the C-O stretching frequencies decrease when going down the family, but the reverse relationship is observed for the late transition-metal Fe, Co, and Ni families. In most of the present discussion, we have referred to neon matrix frequencies; however, the argon matrix frequencies are complementary, and useful information can be

  20. Theoretical investigations on magnetic entropy change in amorphous and crystalline systems: Applications to RAg (R=Tb, Dy, Ho) and GdCuAl

    Energy Technology Data Exchange (ETDEWEB)

    Ranke, P.J. von, E-mail: von.ranke@uol.com.br [Instituto de Física, Universidade do Estado do Rio de Janeiro – UERJ, Rua São Francisco Xavier, 524, 20550-013 RJ (Brazil); Nóbrega, E.P. [Instituto de Física, Universidade do Estado do Rio de Janeiro – UERJ, Rua São Francisco Xavier, 524, 20550-013 RJ (Brazil); Caldas, A. [Sociedade Unificada de Ensino Superior e Cultura, SUESC, 20211-351 Rio de Janeiro, RJ (Brazil); Alho, B.P. [Instituto de Aplicação Fernando Rodrigues da Silveira, Universidade do Estado do Rio de Janeiro, Rua Santa Alexandrina, 288, 20260-232 RJ (Brazil); Ribeiro, P.O.; Alvarenga, T.S.T.; Lopes, P.H.O.; Sousa, V.S.R. de [Instituto de Física, Universidade do Estado do Rio de Janeiro – UERJ, Rua São Francisco Xavier, 524, 20550-013 RJ (Brazil); Carvalho, A. Magnus G. [Laboratório Nacional de Luz Síncrotron, CNPEM, 13083-970 Campinas, SP (Brazil); Oliveira, N.A. de [Instituto de Física, Universidade do Estado do Rio de Janeiro – UERJ, Rua São Francisco Xavier, 524, 20550-013 RJ (Brazil)

    2014-11-15

    We report theoretical investigations on the magnetic entropy changes in amorphous systems through two different assumptions. In the first assumption, the HPZ-anisotropic model is considered to deal with the random direction of magnetic moments, where the amorphous RAg (R=Tb, Dy and Ho) were used as prototypes systems. In the second assumption, the amorphisation is parameterized through the exchange interaction distribution and GdCuAl, in amorphous and crystalline structures, were considered as prototypes systems. Comparisons between the magnetic entropy changes under amorphisation and under the usual magnetic field variation were performed. The model reveals the dependence of refrigerant capacity on the amorphisation parameter, and an optimum amorphisation parameter was calculated. - Highlights: • Theoretical investigation on RAg (R=Tb, Dy and Ho) and GdCuAl amorphous alloys. • Magnetic entropy changes in GdCuAl in both amorphous and crystalline structures. • The refrigerant capacity was compared in both amorphous and crystalline phases.

  1. Detailed theoretical investigation and comparison of the cascadability of conventional and gain-clamped SOA gates in multi wavelength optical networks

    DEFF Research Database (Denmark)

    Wolfson, David

    1999-01-01

    A detailed theoretical investigation of the cascadability of GC-SOAs and SOAs in WDM networks is presented. The analysis shows that the cascadability of SOAs is limited by degradation of both extinction ratio and ASE accumulation, whereas the cascadability for GC-SOAs mainly is limited by an accu......A detailed theoretical investigation of the cascadability of GC-SOAs and SOAs in WDM networks is presented. The analysis shows that the cascadability of SOAs is limited by degradation of both extinction ratio and ASE accumulation, whereas the cascadability for GC-SOAs mainly is limited...... by an accumulation af ASE. This result is superior cascadability of GC-SOAs at a channel bit rate of 2,5 Gbit/s in systems with up to at least 16 channels even when compared to short cavity SOA gates....

  2. Investigation on the Dynamic Performance of the Tripod-Ball Sliding Joint with Clearance in a CRANK-SLIDER Mechanism. Part 1. Theoretical and Experimental Results

    Science.gov (United States)

    JIA, X.; JIN, D.; JI, L.; ZHANG, J.

    2002-05-01

    Clearance is inevitable in the kinematic joints of mechanisms. In this paper, the dynamic behavior of a crank-slider mechanism with clearance in its tripod-ball sliding joint is investigated theoretically and experimentally. The mathematical model of this new-type of joint is established, and the new concepts of basal system and active system are put forward. Based on the mode-change criterion established in this paper, the consistent equations of motion in full-scale are derived by using Kane method. The experimental rig was set up to measure the effects of the clearance on the dynamic response. The dynamic responses including additional motion, input torque and acceleration have been obtained, and the effects of the clearance size and driving speed have also been investigated by both analytical and experimental means. Corresponding experimental studies verify the theoretical results satisfactorily.

  3. Theoretical and experimental investigation of the mode-spacing of fiber Bragg grating Fabry-Perot cavity

    Institute of Scientific and Technical Information of China (English)

    Wenhua Ren; Peilin Tao; Zhongwei Tan; Yan Liu; Shuisheng Jian

    2009-01-01

    The mode-spacing of the fiber Bragg grating Fabry-Perot(FBG F-P)cavity is calculated by using the effective cavity length which contains the effective length of the FBG.The expression of the effective length,defined by using the phase-time delay,is obtained and simplified as a function of the peak reflectivity at the Bragg wavelength,the band edges,and the first zero-reflectivity wavelength.The effective length is discussed from the energy penetration depth point of view.Three FBG F-P cavities are fabricated in order to validate the effective length approach.The experimental data fits well with the theoretical predictions.The limitation of this method is also pointed out and the improved approach is proposed.

  4. Theoretical investigations for optimizing screw connections at tubes in oil fields; Theoretische Untersuchungen fuer die Optimierung von Verschraubungen an Oelfeldrohren

    Energy Technology Data Exchange (ETDEWEB)

    Teodoriu, C. [Texas A and M Univ., College Station, TX (United States); Klaws, M.; Reinicke, K.M. [Technische Univ. Clausthal (Germany). Inst. fuer Erdoel- und Erdgastechnik

    2008-10-23

    In the year 1965, the equation for the determination of the screw connection moment at drill pipes was developed. The advancements of the drilling technologies enable a more exact view to this equation. The Institute of Petroleum Engineering (Clausthal Zellerfeld, Federal Republic of Germany) shows possibilities in order to seize problems and to point out solutions. Under this aspect, the authors of the contribution under consideration report on theoretical fundaments. For the regarded screw connection it is shown that the exact determination of the coefficients of friction of specific thread fats is the key to the determination of an optimal screw connection moment. An improved equation is presented for the determination of the screw connection moment. This improved equation enables answers to the following questions: (a) How and why do drill pipes break under arctic conditions?; (b) Why does it come to leakages with casing connections?.

  5. Theoretical and experimental investigations of HF oscillation excitation in an ion collective accelerator based on the Doppler effect

    International Nuclear Information System (INIS)

    The studies on the two-beam method for acceleration of the HF field ions, excited by an electron beam on the normal and Doppler effects, are presented. The dynamics of exciting the eigen waves of the periodic slowing down structure by relativistic ion beam on the Doppler anomalous effect is theoretically studied. The instability stabilization mechanisms are considered and the analytical expressions for the electron beam energy transfer efficiency to the excited wave are presented. The description of the experimental acceleration bench, created for verifying the possibility of accelerating the protons up to 3 A by the energy up to 8 MeV is set forth. The double resonance on the anomalous and normal Doppler effects by an electron beam interaction with a spiral slowing down structure is experimentally studied. Increase in the efficiency of the accelerating HF field excitation is identified

  6. Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

    Science.gov (United States)

    Khan, Shehryar; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef; Odelius, Michael

    2015-01-01

    The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H2O)-, Gd(III)DTPA(H2O)2-, and Gd(III)(H2O)83+ in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

  7. Theoretical investigation of the local and global components of the neutron-noise fields in a boiling water reactor

    International Nuclear Information System (INIS)

    In view of recent experimental work the neutron noise in a BWR is believed to be separable into a local and a global component. It is the existence of the local component which makes possible the measurement of steam-velocity by correlating the signals of axially placed incore neutron detectors. The authors use a one-dimensional (axial) model of the core and solve the two group diffusion equations satisfied by the neutron-noise. The solution is shown to be composed of two terms which can be identified as the theoretical counterparts of the components found in experiments. The properties of the two terms are discussed in the special case of an axially propagating disturbance of the moderator density (steam content). (Auth.)

  8. Investigation of structure, vibrational and NMR spectra of oxycodone and naltrexone: A combined experimental and theoretical study

    Science.gov (United States)

    Tavakol, Hossein; Esfandyari, Maryam; Taheri, Salman; Heydari, Akbar

    2011-08-01

    In this work, two important opioid antagonists, naltrexone and oxycodone, were prepared from thebaine and were characterized by IR, 1H NMR and 13C NMR spectroscopy. Moreover, computational NMR and IR parameters were obtained using density functional theory (DFT) at B3LYP/6-311++G** level of theory. Complete NMR and vibrational assignment were carried out using the observed and calculated spectra. The IR frequencies and NMR chemical shifts, determined experimentally, were compared with those obtained theoretically from DFT calculations, showed good agreements. The RMS errors observed between experimental and calculated data for the IR absorptions are 85 and 105 cm -1, for the 1H NMR peaks are 0.87 and 0.17 ppm and for those of 13C NMR are 5.6 and 5.3 ppm, respectively for naltrexone and oxycodone.

  9. A theoretical investigation on anomalous switching of single-stranded deoxyribonucleic acid (ssDNA) monolayers by water vapor

    Institute of Scientific and Technical Information of China (English)

    赵新军; 高志福; 蒋中英

    2015-01-01

    In this paper, we use a molecular theory to study the anomalous switching of ssDNA monolayers. Here, both ssDNA–water and water–water hydrogen bonds and their explicit coupling to the ssDNA conformations are considered. We find that hydrogen bonding becomes a key element in inducing the anomalous switching of ssDNA monolayers. This finding accords well with the experimental observations. Based on our theoretical model, we predict that the anomalous switching induced by water vapor will be applicable to a wide range of hydrogen bonds polymers, and ssDNA–water hydrogen bonds and water–water hydrogen bonds hybridization will lead to the hydrogen-bond network formation of 3D ssDNA monolayers.

  10. Developing a Theoretical Framework Using a Nursing Perspective to Investigate Perceived Health in the "Sandwich Generation" Group.

    Science.gov (United States)

    Oulevey Bachmann, Annie; Danuser, Brigitta; Morin, Diane

    2015-10-01

    Coexisting workloads from professional, household and family, and caregiving activities for frail parents expose middle-aged individuals, the so-called "Sandwich Generation", to potential health risks. Current trends suggest that this situation will continue or increase. Thus SG health promotion has become a nursing concern. Most existing research considers coexisting workloads a priori pathogenic. Most studies have examined the association of one, versus two, of these three activities with health. Few studies have used a nursing perspective. This article presents the development of a framework based on a nursing model. We integrated Siegrist's Effort-Reward Imbalance middle-range theory into "Neuman Systems Model". The latter was chosen for its salutogenic orientation, its attention to preventive nursing interventions and the opportunity it provides to simultaneously consider positive and negative perceptions of SG health and SG coexisting workloads. Finally, it facilitated a theoretical identification of health protective factors.

  11. A FRAP model to investigate reaction-diffusion of proteins within a bounded domain: a theoretical approach

    CERN Document Server

    Tsibidis, George D

    2008-01-01

    Temporally and spatially resolved measurements of protein transport inside cells provide important clues to the functional architecture and dynamics of biological systems. Fluorescence Recovery After Photobleaching (FRAP) technique has been used over the past three decades to measure the mobility of macromolecules and protein transport and interaction with immobile structures inside the cell nucleus. A theoretical model is presented that aims to describe protein transport inside the nucleus, a process which is influenced by the presence of a boundary (i.e. membrane). A set of reaction-diffusion equations is employed to model both the diffusion of proteins and their interaction with immobile binding sites. The proposed model has been designed to be applied to biological samples with a Confocal Laser Scanning Microscope (CLSM) equipped with the feature to bleach regions characterised by a scanning beam that has a radially Gaussian distributed profile. The proposed model leads to FRAP curves that depend on the o...

  12. Theoretical analysis and experimental investigation on flexural performance of steel reinforced ultrahigh toughness cementitious composite (RUHTCC) beams

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    UHTCC (ultrahigh toughness cementitious composite), which is a kind of ultrahigh toughness cemen- titious composites material, exhibits pseudo strain hardening feature when subjected to tension load, and has enormous ductility and prominent crack dispersal ability. Accordingly, UHTCC can improve mechanical behavior of ordinary concrete structure especially its durability, and has been regarded as historical breakthrough to traditional cementitious materials. In this paper, the study focuses on flexure behavior of steel reinforced beam made of UHTCC. Based on the plane section assumption, along with two equilibrium equations of force and moment, the formulae to calculate the flexural load capability for the reinforced ultrahigh toughness cementitious composite (RUHTCC) beam were developed under the assumption that the compression stress- strain relationship in the UHTCC material is a bilinear model. Following this, the simplified formulae were further evolved by effective rectangle stress distribution approach in order to facilitate design of practical engineering. Two effective parameters introduced in effective rectangle approach were determined. The mathematical expressions to evaluate limited rein- forcement ratio, flexural stiffness as well as ductility index were proposed, too. Last, two series of dif- ferent reinforcement ratios of the RUHTCC beams were tested in four-point flexure loading. For com- parison purposes, ordinary RC (reinforced concrete) beams also were prepared. Both moment curva- ture curves and load mid-span displacement curves were recorded and compared with the theoretical calculations. A good agreement between them was found, which validates the proposed theoretical formulae. For ductility index, a slightly big difference between the experimental values and the calcu- lated ones exists. The experimental results show that, compared to control RC beams, the RUHTCC beam can improve both flexural capacity and ductility index, and the degree of

  13. The Potential of Isotope Ratio Mass Spectrometry (IRMS) and Gas Chromatography-IRMS Analysis of Triacetone Triperoxide in Forensic Explosives Investigations.

    Science.gov (United States)

    Bezemer, Karlijn D B; Koeberg, Mattijs; van der Heijden, Antoine E D M; van Driel, Chris A; Blaga, Cornelia; Bruinsma, Jildert; van Asten, Arian C

    2016-09-01

    Studying links between triacetone triperoxide (TATP) samples from crime scenes and suspects can assist in criminal investigations. Isotope ratio mass spectrometry (IRMS) and gas chromatography (GC)-IRMS were used to measure the isotopic compositions of TATP and its precursors acetone and hydrogen peroxide. In total, 31 TATP samples were synthesized with different raw material combinations and reaction conditions. For carbon, a good differentiation and a linear relationship were observed for acetone-TATP combinations. The extent of negative (δ(13) C) fractionation depended on the reaction yield. Limited enrichment was observed for the hydrogen isotope (δ(2) H) values of the TATP samples probably due to a constant exchange of hydrogen atoms in aqueous solution. For oxygen (δ(18) O), the small isotopic range and excess of water in hydrogen peroxide resulted in poor differentiation. GC-IRMS and IRMS data were comparable except for one TATP sample prepared with high acid concentration demonstrating the potential of compound-specific isotope analysis. Carbon IRMS has practical use in forensic TATP investigations. PMID:27356279

  14. Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in small water and HCl clusters.

    Science.gov (United States)

    Samanta, Amit K; Czakó, Gábor; Wang, Yimin; Mancini, John S; Bowman, Joel M; Reisler, Hanna

    2014-08-19

    Water is one of the most pervasive molecules on earth and other planetary bodies; it is the molecule that is searched for as the presumptive precursor to extraterrestrial life. It is also the paradigm substance illustrating ubiquitous hydrogen bonding (H-bonding) in the gas phase, liquids, crystals, and amorphous solids. Moreover, H-bonding with other molecules and between different molecules is of the utmost importance in chemistry and biology. It is no wonder, then, that for nearly a century theoreticians and experimentalists have tried to understand all aspects of H-bonding and its influence on reactivity. It is somewhat surprising, therefore, that several fundamental aspects of H-bonding that are particularly important for benchmarking theoretical models have remained unexplored experimentally. For example, even the binding strength between two gas-phase water molecules has never been determined with sufficient accuracy for comparison with high-level electronic structure calculations. Likewise, the effect of cooperativity (nonadditivity) in small H-bonded networks is not known with sufficient accuracy. An even greater challenge for both theory and experiment is the description of the dissociation dynamics of H-bonded small clusters upon acquiring vibrational excitation. This is because of the long lifetimes of many clusters, which requires running classical trajectories for many nanoseconds to achieve dissociation. In this Account, we describe recent progress and ongoing research that demonstrates how the combined and complementary efforts of theory and experiment are enlisted to determine bond dissociation energies (D0) of small dimers and cyclic trimers of water and HCl with unprecedented accuracy, describe dissociation dynamics, and assess the effects of cooperativity. The experimental techniques rely on IR excitation of H-bonded X-H stretch vibrations, measuring velocity distributions of fragments in specific rovibrational states, and determining product

  15. Impact of the column hardware volume on resolution in very high pressure liquid chromatography non-invasive investigations.

    Science.gov (United States)

    Gritti, Fabrice; McDonald, Thomas; Gilar, Martin

    2015-11-13

    The impact of the column hardware volume (≃ 1.7 μL) on the optimum reduced plate heights of a series of short 2.1 mm × 50 mm columns (hold-up volume ≃ 80-90 μL) packed with 1.8 μm HSS-T3, 1.7 μm BEH-C18, 1.7 μm CSH-C18, 1.6 μm CORTECS-C18+, and 1.7 μm BEH-C4 particles was investigated. A rapid and non-invasive method based on the reduction of the system dispersion (to only 0.15 μL(2)) of an I-class Acquity system and on the corrected plate heights (for system dispersion) of five weakly retained n-alkanophenones in RPLC was proposed. Evidence for sample dispersion through the column hardware volume was also revealed from the experimental plot of the peak capacities for smooth linear gradients versus the corrected efficiency of a weakly retained alkanophenone (isocratic runs). The plot is built for a constant gradient steepness irrespective of the applied flow rates (0.01-0.30 mL/min) and column lengths (2, 3, 5, and 10 cm). The volume variance caused by column endfittings and frits was estimated in between 0.1 and 0.7 μL(2) depending on the applied flow rate. After correction for system and hardware dispersion, the minimum reduced plate heights of short (5 cm) and narrow-bore (2.1mm i.d.) beds packed with sub-2 μm fully and superficially porous particles were found close to 1.5 and 0.7, respectively, instead of the classical h values of 2.0 and 1.4 for the whole column assembly.

  16. Learning curves, taking instructions, and patient safety: using a theoretical domains framework in an interview study to investigate prescribing errors among trainee doctors

    Directory of Open Access Journals (Sweden)

    Duncan Eilidh M

    2012-09-01

    Full Text Available Abstract Background Prescribing errors are a major source of morbidity and mortality and represent a significant patient safety concern. Evidence suggests that trainee doctors are responsible for most prescribing errors. Understanding the factors that influence prescribing behavior may lead to effective interventions to reduce errors. Existing investigations of prescribing errors have been based on Human Error Theory but not on other relevant behavioral theories. The aim of this study was to apply a broad theory-based approach using the Theoretical Domains Framework (TDF to investigate prescribing in the hospital context among a sample of trainee doctors. Method Semistructured interviews, based on 12 theoretical domains, were conducted with 22 trainee doctors to explore views, opinions, and experiences of prescribing and prescribing errors. Content analysis was conducted, followed by applying relevance criteria and a novel stage of critical appraisal, to identify which theoretical domains could be targeted in interventions to improve prescribing. Results Seven theoretical domains met the criteria of relevance: “social professional role and identity,” “environmental context and resources,” “social influences,” “knowledge,” “skills,” “memory, attention, and decision making,” and “behavioral regulation.” From critical appraisal of the interview data, “beliefs about consequences” and “beliefs about capabilities” were also identified as potentially important domains. Interrelationships between domains were evident. Additionally, the data supported theoretical elaboration of the domain behavioral regulation. Conclusions In this investigation of hospital-based prescribing, participants’ attributions about causes of errors were used to identify domains that could be targeted in interventions to improve prescribing. In a departure from previous TDF practice, critical appraisal was used to identify additional domains

  17. Theoretical and Experimental Investigation of a 4 K Single-Stage Stirling Type Pulse Tube Cryocooler with Precooling

    Science.gov (United States)

    Li, Z. P.; Chen, J.; Gan, Z. H.; Qiu, L. M.

    2010-04-01

    The efficiency of 4 K Stirling type pulse tube cryocoolers (SPTC) is rather low compared with that of 80 K SPTCs. Real gas effects and low specific heat capacity ratio of regenerator matrix to helium near 4 K are the main reasons that lead to the low efficiency of 4 K SPTC. A single-stage Stirling type PTC precooled by a two-stage G-M type PTC is developed to study the performance of 4 K Stirling type PTC with a focus on the performance of the regenerator working at 4 K-10 K. In order to reduce loss associated with real gas effects, relatively low average pressure was used. Gd2O2S (GOS) was used as regenerator matrix to replace HoCu2 around 4 K to decrease the regenerator loss caused by ineffective heat transfer between regenerator matrix and helium. A systematic comparison between the two types of regenerator matrix was made theoretically and experimentally including effect of frequency, average pressure and precooling temperature. Performance of the linear compressor is also presented in this paper.

  18. Thermodynamic properties and solidification kinetics of intermetallic Ni7Zr2 alloy investigated by electrostatic levitation technique and theoretical calculations

    International Nuclear Information System (INIS)

    The thermodynamic properties, including the density, volume expansion coefficient, ratio of specific heat to emissivity of intermetallic Ni7Zr2 alloy, have been measured using the non-contact electrostatic levitation technique. These properties vary linearly with temperature at solid and liquid states, even down to the obtained maximum undercooling of 317 K. The enthalpy, glass transition, diffusion coefficient, shear viscosity, and surface tension were obtained by using molecular dynamics simulations. Ni7Zr2 has a relatively poor glass forming ability, and the glass transition temperature is determined as 1026 K. The inter-diffusivity of Ni7Zr2 alloy fitted by Vogel–Fulcher–Tammann law yields a fragility parameter of 8.49, which indicates the fragile nature of this alloy. Due to the competition of increased thermodynamic driving force and decreased atomic diffusion, the dendrite growth velocity of Ni7Zr2 compound exhibits double-exponential relationship to the undercooling. The maximum growth velocity is predicted to be 0.45 m s−1 at the undercooling of 335 K. Theoretical analysis reveals that the dendrite growth is a diffusion-controlled process and the atomic diffusion speed is only 2.0 m s−1

  19. Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide

    Science.gov (United States)

    Balachandran, V.; Janaki, A.; Nataraj, A.

    2014-01-01

    The Fourier-Transform infrared and Fourier-Transform Raman spectra of thiophene-2-carbohydrazide (TCH) was recorded in the region 4000-400 cm-1 and 3500-100 cm-1. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of TCH were carried out by DFT (B3LYP) method with 6-311++G(d,p) as basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. Stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV spectrum was measured in different solvent. The energy and oscillator strength are calculated by Time Dependant Density Functional Theory (TD-DFT) results. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The complete assignments were performed on the basis of the potential energy distribution (PED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method. Finally the theoretical FT-IR, FT-Raman, and UV spectra of the title molecule have also been constructed.

  20. Theoretical Investigation on Excitation, Ionization and Capture in H(1s, 2s) + H(1s, 2s) Collisions

    Institute of Scientific and Technical Information of China (English)

    CHEN Lan-Fang; ZHU Xiao-Long; MA Xin-Wen; LIU Ling; HE Bin; WANG Jian-Guo; Ratko JANEV

    2008-01-01

    @@ Cross sections of electron-loss in H(1s)+ H(1s) collisions and total collisional destruction of H(2s) in H(1s) + H(2s) collisions are calculated by four-body classical-trajectory Monte Carlo (CTMC) method and compared with previous theoretical and experimental data over the energy range of 4-100 keV. For the former a good agreement is obtained within different four-body CTMC calculations, and for the incident energy Ep > 10 keV, comparison with the experimental data shows a better agreement than the results calculated by the impact parameter approx-imation. For the latter, our theory predicts the correct experimental behaviour, and the discrepancies between our results and experimental ones are less than 30%. Based on the successive comparison with experiments, the cross sections for excitation to H(2p), single- and double-ionization and H- formation in H(2s)+H(2s) collisions are calculated in the energy range of 4-100 keV for the first time, and compared with those in H(1s)+H(1s) and H(1s)+H(2s) collisions.

  1. π-Extended diketopyrrolopyrrole-porphyrin arrays: one- and two-photon photophysical investigations and theoretical studies.

    Science.gov (United States)

    Alam, Md M; Bolze, F; Daniel, C; Flamigni, L; Gourlaouen, C; Heitz, V; Jenni, S; Schmitt, J; Sour, A; Ventura, B

    2016-08-21

    A complete one- and two-photon spectroscopic and photophysical characterization of three diketopyrrolopyrrole (DPP)-porphyrin conjugates is reported. The increased conjugation introduced by the incremental addition of one, two and four DPP units on the meso porphyrin positions strongly affects the optical properties of the systems. Ground and triplet excited state absorption spectra show a gradual broadening and bathochromic shift and a trend to lower energies is also observed for both fluorescence and phosphorescence emission. Interestingly, the fluorescence quantum yield increases along the series, leading to remarkable NIR emission properties for the larger derivatives. Unlike the model porphyrin, all derivatives exhibit high two-photon absorption activity. An increase in two-photon absorption cross-section in the regions 800-840 nm and 910-930 nm is observed moving from one DPP to two DPP appended units, with a value of the order of 4000 GM at 910 nm for the latter system. The four compounds show high efficiency in generating singlet oxygen, with yields ranging from 0.7 to 0.5, envisaging favourable applications in both one- and two-photon photodynamic therapies. A detailed theoretical exploration of both linear (absorption and emission) and non-linear (two-photon absorption) properties proposes an analysis of the experimental spectra and a comprehensive interpretation of the two-photon activity within the series of compounds. PMID:27439678

  2. Progress in theoretical, experimental, and computational investigations in turbid tissue phantoms and human teeth using laser infrared photothermal radiometry

    Science.gov (United States)

    Mandelis, Andreas

    2002-03-01

    This paper reviews and describes the state-of-the-art in the development of frequency-domain infrared photothermal radiometry (FD-PTR) for biomedical and dental applications. The emphasis is placed on the measurement of the optical and thermal properties of tissue-like materials using FD-PTR. A rigorous three-dimensional thermal-wave formulation with three-dimensional diffuse and coherent photon-density-wave sources is presented, and is applied to data from model tissue phantoms and dental enamel samples. The combined theoretical, experimental and computational methodology shows good promise with regard to its analytical ability to measure optical properties of turbid media uniquely, as compared to PPTR, which exhibits uniqueness problems. From data sets obtained with calibrated test phantoms, the reduced optical scattering and absorption coefficients were found to be within 20% and 10%, respectively, from the independently derived values using Mie scattering theory and spectrophotometric measurements. Furthermore, the state-of-the-art and recent developments in applications of laser infrared FD-PTR to dental caries research is described, with examples and histological studies from carious dental tissue. The correlation of PTR signals with modulated dental luminescence is discussed as a very promising potential quantitative methodology for the clinical diagnosis of sub-surface incipient dental caries. The application of the turbid-medium thermal-wave model to the measurement of the optical absorption and scattering coefficients of enamel is also presented.

  3. Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

    Energy Technology Data Exchange (ETDEWEB)

    Khan, Shehryar, E-mail: sherkhan@fysik.su.se; Odelius, Michael, E-mail: odelius@fysik.su.se [Department of Physics, Stockholm University, AlbaNova University Center, S-106 91 Stockholm (Sweden); Kubica-Misztal, Aleksandra [Institute of Physics, Jagiellonian University, ul. Reymonta 4, PL-30-059 Krakow (Poland); Kruk, Danuta [Faculty of Mathematics and Computer Science, University of Warmia and Mazury in Olsztyn, Sloneczna 54, Olsztyn PL-10710 (Poland); Kowalewski, Jozef [Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm (Sweden)

    2015-01-21

    The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H{sub 2}O){sup −}, Gd(III)DTPA(H{sub 2}O){sup 2−}, and Gd(III)(H{sub 2}O){sub 8}{sup 3+} in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

  4. Theoretical investigations into spectral and non-linear optical properties of brucine and strychnine using density functional theory.

    Science.gov (United States)

    Islam, Nasarul; Niaz, Saba; Manzoor, Taniya; Pandith, Altaf Hussain

    2014-10-15

    The density functional theoretical (DFT) computations were performed at the B3LYP/6-311G++(d, p) level to calculate the equilibrium geometry, vibrational wave numbers, intensities, and various other molecular properties of brucine and strychnine, which were found in satisfactory agreement with the experimental data. The out-of-phase stretching modes of aromatic rings and carbonyl stretching modes in combination with CH stretching modes at stereogenic centers generate VCD signals, which are remarkably efficient configuration markers for these chiral molecular systems. NBOs analysis reveals that the large values of second order perturbation energy (47.24kcal/mol for brucine and 46.93kcal/mol for strychnine) confirms strong hyperconjugative interaction between the orbital containing the lone pair of electron of nitrogen and the neighboring CO antibonding orbital. The molecular electrostatic potential map of strychnine molecule, with no polar groups other than the lone keto group, shows less polarization, which accounts for its lower susceptibility towards electrophilic attack as compared to brucine.

  5. Theoretical investigations on the geometric and electronic structures of polyacetylene molecule under the influence of external electric field

    Directory of Open Access Journals (Sweden)

    2009-11-01

    Full Text Available The geometric and electronic structures of all-trans polyacetylene (PA molecule in neutral, cationic, and anionic states have been studied theoretically by density functional theory method at the B3LYP/6-31+G* level. The results show that both the geometric and electronic structures of the PA molecule are sensitive to the external electric field (EF. For neutral PA molecule, with the increase of EF, the carbon-carbon single bonds are shortened while the carbon-carbon double bonds are elongated. The energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (LUMO-HOMO gap decreases with the EF increasing. For cationic PA molecule, the carbon-carbon single bonds and carbon-carbon double bonds on the high potential side are elongated and shortened, respectively. While, the carboncarbon single bonds and carbon-carbon double bonds on the low potential side are shortened and elongated, respectively. Contrary to the neutral PA case, the LUMO-HOMO gap increases with the EF increasing. Contrast to the case of cationic PA, the evolution of carbon-carbon bond lengths for the anionic PA molecule under the external EF reverses. The LUMO-HOMO gap of the anionic PA molecule decreases with the increase of external EF. In addition, the spatial distributions of the HOMO and LUMO under the influence of external EF are also discussed for the PA molecule in neutral, cationic, and anionic states.

  6. Theoretical thermal-hydraulic investigations of the operational and safety features of the cold D2-moderator for SINQ

    International Nuclear Information System (INIS)

    In order to be able to investigate the behaviour of the gas-liquid mixture in the rather complex vessel and pipe system of the cold D2-moderator with heat exchanger and ballast volume, a computational model of the system has been set up. The model was first benchmarked against experimental data from the cold moderator mockup for the second cold source at the ILL Grenoble. It was then used to predict operational parameters such as pressure, velocity, moisture content and others of the system under normal conditions with the anticipated distribution of heat influx. Finally, the case of total loss of insulating vacuum was investigated. (author)

  7. Theoretical investigation of active sites at the corners of Mgcl 2 crystallites in supported ziegler-natta catalysts

    KAUST Repository

    Correa, Andrea

    2012-05-08

    We present a theoretical study on possible models of catalytic active species corresponding to Ti-chloride species adsorbed at the corners of MgCl 2 crystallites. First we focused our efforts on the interaction between prototypes of three industrially relevant Lewis bases used as internal donors (1,3-diethers, alkoxysilanes and succinates) and MgCl 2 units at the corner of a MgCl 2 crystallite. Our calculations show that the energetic cost to extract MgCl 2 units at the corner of (104) edged MgCl 2 crystallites is not prohibitive, and that Lewis bases added during catalyst preparation make this process easier. After removal of one MgCl 2 unit, a short (110) stretch joining the (104) edges is formed. Adsorption of TiCl 4 on the generated vacancy originates a Ti-active species. In the second part of this manuscript, we report on the stereo- and regioselective behavior of this model of active species in the absence as well as in the presence of the three Lewis bases indicated above. Surface reconstruction due to the additional adsorption of an extra MgCl 2 layer is also considered. We show that, according to experimental data, Lewis bases coordinated in the proximity of the active Ti center confer a remarkable stereoselectivity. Moreover, surface reconstruction as well as donor coordination would improve regioselectivity by disfavoring secondary propene insertion. While still models of possible active species, our results indicate that defects, corners and surface reconstruction should be considered as possible anchoring sites for the catalytically active Ti-species. © 2012 American Chemical Society.

  8. Effect of TiO2 particles on normal and resonance Raman spectra of coumarin 343: a theoretical investigation.

    Science.gov (United States)

    Yang, Linzhi; Wu, Wenpeng; Zhao, Yi

    2015-04-28

    It is well known that interfacial structures and charge transfer in dye-sensitized solar cells are extremely important for the enhancement of cell efficiency. Here, the normal Raman spectra (NRS) and resonance Raman spectra (RRS) of a C343-sensitized TiO2 cluster (Ti9O18) are theoretically predicted from combined electronic structure calculations and a vibrationally-resolved spectral method to reveal the relationship between interfacial geometries and excited-state dynamics. The results show that although the NRS of free C343 and the C343-TiO2 cluster correspond to the vibrational motions of C343 in a high frequency domain, their mode frequencies show obvious differences due to the interaction of the TiO2 cluster on C343, and several new Raman active fingerprint modes, such as bidentate chelating bonding modes, can be used to determine interfacial geometries. However, the resonance Raman activities of low-frequency modes are significantly enhanced and several modes from the TiO2 cluster can be observed, consistent with experimental measurements. Furthermore, the RRS from a locally excited state and a charge transfer state of C343-TiO2 are dramatically different, for instance, new Raman active modes with 1212 cm(-1), 1560 cm(-1) and 1602 cm(-1), corresponding to the motions of CH2 rocking, C=C/C-N/C=O stretching and C=O/C=C stretching, appear from the charge transfer state. The obtained information on mode-specific reorganization energies from these excited states is greatly helpful to understand and control interfacial electron transfer.

  9. Theoretical Investigation into the Feasibility to Deposit RF Energy Centrally in the Head-and-Neck Region

    NARCIS (Netherlands)

    Paulides, M.M.; Vossen, S.H.J.A.; Zwamborn, A.P.M.; Rhoon, G.C. van

    2005-01-01

    Purpose: To investigate the ability to deposit radiofrequency energy centrally in the neck as a function of antenna positions, number of antennas, and operating frequency. Methods and Materials: Power absorption (PA) distributions in a realistic model of the head-and-neck anatomy are calculated in w

  10. Theoretical Investigation of the Feasibility to Deposit RF Energy Centrally in the Head-and-Neck Region

    NARCIS (Netherlands)

    M.M. Paulides (Margarethus); S.H.J.A. Vossen; A.P.M. Zwamborn; G.C. van Rhoon (Gerard)

    2005-01-01

    textabstractPurpose: To investigate the ability to deposit radiofrequency energy centrally in the neck as a function of antenna positions, number of antennas, and operating frequency. Methods and Materials: Power absorption (PA) distributions in a realistic model of the head-and-neck anatomy are cal

  11. Theoretical and experimental investigations of coherent phonon dynamics in sapphire crystal using femtosecond time-resolved coherent anti-Stokes Raman scattering

    Institute of Scientific and Technical Information of China (English)

    Du Xin; Zhang Ming-Fu; He Xing; Meng Qing-Kun; Song Yun-Fei; Yang Yan-Qiang; Han Jie-Cai

    2011-01-01

    We report on the theoretical and the experimental investigations of the coherent phonon dynamics in sapphire crystal using the femtosecond time-resolved coherent anti-Stokes Raman scattering (fs-CARS) technique.The temporal chirped white-light continuum (WLC) is used for the Stokes pulse,therefore we can perform the selective excitation of the phonon modes without using a complicated laser system.The expected quantum beat phenomenon is clearly observed.The theoretical formulas consist very well with the experimental results.The dephasing times of the excited phonon modes,the wavenumber difference,and the phase shift between the simultaneously excited modes are obtained and discussed.This work opens up a way to study directly high-frequency coherent phonon dynamics in bulk crystals on a femtosecond time scale and is especially helpful for understanding the nature of coherent phonons.

  12. Theoretical Investigation on the Substituent Effect of Halogen Atoms at the C8 Position of Adenine: Relative Stability, Vibrational Frequencies, and Raman Spectra of Tautomers.

    Science.gov (United States)

    Chen, Yan-Li; Wu, De-Yin; Tian, Zhong-Qun

    2016-06-16

    We have theoretically investigated the substituent effect of adenine at the C8 position with a substituent X = H, F, Cl, and Br by using the density functional theory (DFT) at the B3LYP/6-311+G(d, p) level. The aim is to study the substituent effect of halogen atoms on the relative stability, vibrational frequencies, and solvation effect of tautomers. Our calculated results show that for substituted adenine molecules the N9H8X tautomer to be the most stable structure in gas phase at the present theoretical level. Here N9H8X denotes the hydrogen atom binds to the N9 position of imidazole ring and X denotes H, F, Cl, and Br atoms. The influence of the induced attraction of the fluorine substituent is significantly larger than chlorine and bromine ones. The halogen substituent effect has a significant influence on changes of vibrational frequencies and Raman intensities.

  13. Theoretical physics

    International Nuclear Information System (INIS)

    The 1988 progress report of the theoretical Physics Center (Ecole Polytechnique, France), is presented. The research activities are carried out in the fields of the supersymmetry theory, the dynamic systems theory, the statistical mechanics, the plasma physics and the random media. Substantial improvements are obtained on dynamical system investigations. In the field theory, the definition of the Gross-Neveu model is achieved. However the construction of the non-abelian gauge theories and the conformal theories are the main research activities. Concerning Astrophysics, a three-dimensional gravitational code is obtained. The activities of each team, and the list of the published papers, congress communications and thesis are given

  14. Investigation of different extraction procedures for the determination of major and trace elements in coal by ICP-AES and ion chromatography

    Directory of Open Access Journals (Sweden)

    Tasić Aleksandra M.

    2016-01-01

    Full Text Available This paper presents the extraction of major and trace elements from a coal sample, in deionized water, by using three different extraction techniques. Rotary mixing and ultrasonic extraction were examined for different extraction times, while the microwave assisted extraction was performed at different temperatures. Metal concentrations (Na, K, Ca, Mg, Al, Fe, Mn, Be, Cd, Co, Cr, Hg, As, Ni, Se, Sb and Pb in a solution were determined by employing the inductively coupled plasma atomic emission spectrometry; whereas the results obtained for Na, K, Ca and Mg were compared employing ion chromatography. Comparing the rotary and ultrasonic-assisted extraction it is shown that the former is more efficient for the determination of Fe, Na and Pb, whereas the latter one has proven more efficient for the determination of Co and Cr ions. Microwave-assisted extraction has proven the most efficient method for any elements tested in coal. In addition, sequential extraction of elements was done using microwave digestion. The results of sequential extraction experiments indicated associations of investigated elements with a mineral phase and organic matrix. Sequential extraction provided information on possible leaching of As, Cd, Co, Cr, Ni, Pb, Fe and Mn in environmental conditions. [Projekat Ministarstva nauke Republike Srbije, br. 172030

  15. Robust Method Using Online Steric Exclusion Chromatography-Ultraviolet-Inductively Coupled Plasma Mass Spectrometry To Investigate Nanoparticle Fate and Behavior in Environmental Samples.

    Science.gov (United States)

    Al-Sid-Cheikh, Maya; Pédrot, Mathieu; Bouhnik-Le Coz, Martine; Dia, Aline; Davranche, Mélanie; Neaime, Chrystelle; Grasset, Fabien

    2015-10-20

    The foundation of nanoscience is that the properties of materials change as a function of their physical dimensions, and nanotechnology exploits this premise by applying selected property modifications for a specific benefit. However, to investigate the fate and effect of the engineered nanoparticles on toxic metal (TM) mobility, the analytical limitations in a natural environment remain a critical problem to overcome. Recently, a new generation of size exclusion chromatography (SEC) columns developed with spherical silica is available for pore sizes between 5 and 400 nm, allowing the analysis of nanoparticles. In this study, these columns were applied to the analysis of metal-based nanoparticles in environmental and artificial samples. The new method allows quantitative measurements of the interactions among nanoparticles, organic matter, and metals. Moreover, because of the new nanoscale SEC, our method allows the study of these interactions for different size ranges of nanoparticles and weights of organic molecules with a precision of 1.2 × 10(-2) kDa. The method was successfully applied to the study of nanomagnetite spiked in complex matrixes, such as sewage sludge, groundwater, tap water, and different artificial samples containing Leonardite humic acid and different toxic metals (i.e., As, Pb, Th). Finally, our results showed that different types of interactions, such as adsorption, stabilization, and/or destabilization of nanomagnetite could be observed using this new method. PMID:26383030

  16. Further investigation of a peptide extraction method with mesoporous silica using high-performance liquid chromatography coupled with tandem mass spectrometry.

    Science.gov (United States)

    Du, Yan; Wu, Dapeng; Guan, Yafeng

    2016-06-01

    Mobil Composition of Matter No. 41 (MCM-41) was the most frequently used mesoporous silica material to extract peptides from complex biological samples. However, there were confusing extraction conditions and large extraction efficiency variance among related reports, which resulted from unclear understanding about the interaction between the material and peptides. In this study, the extraction mechanism was investigated with one set of tryptic peptides by using high-performance liquid chromatography coupled with triple quadrupole mass spectrometry. Generally, hydrophobic interaction and electrostatic attraction were two major driving forces for extraction of peptides, while electrostatic repulsion greatly weakened the interaction between the material and peptides with isoelectric points below the pH. With most peptides positively charged and MCM-41 slightly negatively charged, most efficient extraction was obtained at pH 3, and it was proved that electrostatic and hydrophobic interaction acted in synergy for extraction of all the peptides. A mixed solution of acetonitrile with buffers of high pH or ion strength was demonstrated to be favorable for elution, which performed much better than the commonly used eluate (mixture of acetonitrile with 0.1% trifluoroacetic acid). Finally, under optimum conditions, it was found that extraction efficiency of MCM-41 for protein digest and human serum was greatly improved. PMID:27059091

  17. Kinetics and thermodynamics of the reaction between the •OH radical and adenine – a theoretical investigation

    DEFF Research Database (Denmark)

    Milhøj, Birgitte Olai; Sauer, Stephan P. A.

    2015-01-01

    The accessibility of all possible reaction paths for the reaction between the nucleobase adenine and the •OH radical is investigated through quantum chemical calculations of barrier heights and rate constants at the wB97X-D/6-311++G(2df,2pd) level with Eckart tunneling corrections. First the...... Pople and Dunning basis sets, all of which have been employed in similar investigations in the literature. Improved energies are obtained through single point calculations with CCSD(T) and the same basis sets, and reaction rate constants are calculated for all methods both without tunneling corrections...... and with the Wigner, Bell and Eckart corrections. Compared to CCSD(T)//BHandHLYP/aug-cc-pVTZ reference results, the wB97XD/6-311++G(2df,2pd) method combined with Eckart tunneling corrections provides a sensible compromise between accuracy and time. Using this method all sub-reactions of the reaction...

  18. A Theoretical Investigation on the Reaction Mechanism of the C9H+ 12·Side-chain Decomposition

    Institute of Scientific and Technical Information of China (English)

    CHENG,Xueli; ZHAO,Yanyun; LI,Feng; ZHANG,Dongsheng

    2009-01-01

    n-Phenylpropane cation C9H+·12 serves as a prototype to investigate the reaction mechanisms of alkylbenzene cations.The decomposition reactions of C9H+·12 system have been studied extensively at the B3LYP/6-311 + + G**level with Gaussian 98 program package.All reaction channels were fully investigated with the vibrational mode analysis to confirm the transition states and with electron population analysis to discuss the electron redistribution,and to elucidate the reaction mechanism.The reaction mechanism shows that there is a non-barrier channel of C9H+·12→C7H+7+C2H·5,which is thermodynamically most favorable.

  19. Theoretical investigation on ratiometric two-photon fluorescent probe for Zn2+ detection based on ICT mechanism

    Science.gov (United States)

    Huang, Shuang; Yang, Bao-Zhu; Ren, Ai-Min

    2016-06-01

    OPA (one-photon absorption), TPA (two-photon absorption) and fluorescence properties of a free ligand L upon coordination with Zn2+, and the regeneration with CN- were investigated in theory. According to our research, OPA spectra of ligand L show red-shift binding with Zn2+ while blue-shift with CN-. The fluorescence spectra and TPA wavelength are shifted in the same situation as those of OPA spectra. The value of TPA cross-section decreased at first, and then increased to 1813 GM for [L-Zn(CN)4]2-. Intramolecular charge transfer (ICT) mechanism was investigated by natural bond orbital (NBO) analysis. It demonstrates that L is hopeful to be a good ratiometric fluorescent probe for zinc ion detection in solution, and it can regenerate after CN- was introduced.

  20. A Theoretical Investigation on the Reaction Mechanism of the C8H+·10 Side-Chain Decomposition Processes

    Institute of Scientific and Technical Information of China (English)

    CHENG Xue-Li; ZHAO Yan-Yun; LI Feng

    2008-01-01

    The dissociation of ethylbenzene cation C8H+·10 served as a prototype to investigate the decompasition mechanisms of alkylbenzene cations.The reactions of C8H+·10 decomposition reaction system have been studied extensively at the B3L YP/6-311++G** level with Gaussion 98 package.The chain reaction of C8H+·10 dissociation is initiated by C-H bond rupture.All reaction channels were fully investigated with the vibrational mode analysis to confirm the transition states and reveal the reaction mechanism.The energetically most favorable pathway is C8H+·10→TS4→·P2+H· and the channel ieading to C8H+·10 and C2H4 is also competitive.

  1. Theoretical investigations of electronic structure and magnetism in Zr{sub 2}CoSn full-Heusler compound

    Energy Technology Data Exchange (ETDEWEB)

    Birsan, A. [National Institute of Materials Physics, Atomistilor Str., No. 105 bis PO Box MG-7, 077125 Magurele (Romania); University of Bucharest, Faculty of Physics, Atomistilor Str., No. 105 PO Box MG-11, 077125 Magurele (Romania); Kuncser, V. [National Institute of Materials Physics, Atomistilor Str., No. 105 bis PO Box MG-7, 077125 Magurele (Romania)

    2015-08-15

    The half-metallic properties of a new and promising full-Heusler compound, Zr{sub 2}CoSn, are investigated by means of ab initio calculations within the Density Functional Theory framework. It was shown that the ferromagnetic ordered Hg{sub 2}CuTi-type crystal structure is energetically the most favorable for this compound. The total magnetic moment is 3 μ{sub B}/f.u. and follows a typical Slater–Pauling dependence. The half metallicity disappears if the unit cell volume is contracted by more than 5%. - Highlights: • Electronic structure and magnetic properties of Zr{sub 2}CoSn were investigated. • The calculated equilibrium lattice parameter is a=6.76 Å • The total magnetic moment of Zr{sub 2}CoSn is 3 μ{sub B}/f.u. • Full spin polarization is at the ground state.

  2. Theoretical Investigation of the Performance of a Novel Loop Heat Pipe Solar Water Heating System for Use in Beijing, China

    OpenAIRE

    ZHAO, Xudong; Wang, Zhangyuan; Tang, Qi

    2010-01-01

    Abstract A novel loop heat pipe (LHP) solar water heating system for typical apartment buildings in Beijing was designed to enable effective collection of solar heat, distance transport, and efficient conversion of solar heat into hot water. Taking consideration of the heat balances occurring in various parts of the loop, such as the solar absorber, heat pipe loop, heat exchanger and storage tank, a computer model was developed to investigate the thermal performance of the system. ...

  3. Experimental and Theoretical Investigations of Magnetic Exchange Pathways in Structurally Diverse Iron(III) Schiff-Base Complexes.

    Science.gov (United States)

    Herchel, Radovan; Nemec, Ivan; Machata, Marek; Trávníček, Zdeněk

    2015-09-01

    The synthesis, and the structural and magnetic properties, of the following new iron(III) Schiff base complexes with the {O',N,O″}-chelating ligand H2L (2-hydroxyphenylsalicylaldimine) are reported: K[FeL2]·H2O (1), (Pr3NH)[FeL2]·2CH3OH (2), [FeL(bpyO2) (CH3OH)][FeL2]·CH3OH (3), [Fe2L3(CH3OH)]·2CH3OH·H2O (4), and [{Fe2L2}(μ-OH)2{FeL(bpyO2)}2][BPh4]2·2H2O (5), where Pr3NH(+) represents the tripropylammonium cation and bpyO2 stands for 2,2'-bipyridine-N-dioxide. A thorough density functional theory (DFT) study of magnetic interactions (the isotropic exchange) at the B3LYP/def-TZVP level of theory was employed, and calculations have revealed superexchange pathways through intramolecular/intermolecular noncovalent contacts (π-π stacking, C-H···O and O-H···O hydrogen bonds, diamagnetic metal cations) and/or covalent bonds ((μ-O(Ph), μ-OH) or bis(μ-O(Ph)) bridging modes), which helped us to postulate trustworthy spin Hamiltonians for magnetic analysis of experimental data. Within the reported family of compounds 1-5, the mediators of the antiferromagnetic exchange can be sorted by their increasing strength as follows: π-π stacking (J(DFT) = -0.022 cm(-1)/J(mag) = -0.025(4) cm(-1) in 2) < C-H···O contacts and π-π stacking (J(DFT) = -0.19 cm(-1)/J(mag) = -0.347(9)cm(-1) in 1) < O-H···O hydrogen bonds (J(DFT) = -0.53 cm(-1)/J(mag) = -0.41(1) cm(-1) in 3) < bis(μ-O(Ph)) bridge (J(DFT) = -13.8 cm(-1)/J(mag) = -12.3(9) cm(-1) in 4) < (μ-O(Ph), μ-OH) bridge (J(DFT) = -18.0 cm(-1)/J(mag) = -17.1(2) cm(-1) in 5), where J(DFT) and J(mag) are the isotropic exchange parameters derived from DFT calculations, and analysis of the experimental magnetic data, respectively. The good agreement between theoretically calculated and experimentally derived isotropic exchange parameters suggests that this procedure is applicable also for other chemical and structural systems to interpret magnetic data properly. PMID:26262499

  4. Experimental and theoretical investigation of a pyridine containing Schiff base: Hirshfeld analysis of crystal structure, interaction with biomolecules and cytotoxicity

    Science.gov (United States)

    Chithiraikumar, S.; Neelakantan, M. A.

    2016-03-01

    A pyridine containing Schiff base (E)-2-methoxy-6-(((pyridin-2-ylmethyl)imino)methyl) phenol (L) was isolated in single crystals. The molecular structure of L was studied by FT-IR, NMR, UV-Vis techniques, single crystal XRD analysis and computationally by DFT method. L prefers enol form in the solid state. Electronic spectrum of L was recorded in different organic solvents to investigate the dependence of tautomerism on solvent types. The polar solvents facilitate the proton transfer by decreasing the activation energy needed for transition state. Potential energy curve for the intramolecular proton transfer in the ground state is generated in gas and solution phases. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots were investigated. The percentages of various interactions were analyzed by fingerprint plots of Hirshfeld surface. The interaction of L with CT DNA was investigated under physiological conditions using UV-Vis spectroscopy, fluorescence quenching and molecular docking methods. Molecular docking studies reveal that binding of L to the groove of B-DNA is through hydrogen bonding and hydrophobic interactions. The in vitro cytotoxicity of L was carried out in two different human tumor cell lines, MCF 7 and MIA-Pa-Ca-2 exhibits moderate activity.

  5. Theoretical and experimental investigations of ferrofluids for guiding and detecting liquids in the subsurface. FY 1997 annual report

    International Nuclear Information System (INIS)

    Ferrofluids are stable colloidal suspensions of magnetic particles in various carrier liquids with high saturation magnetizations, which can be manipulated in virtually any fashion, defying gravitational or viscous forces in response to external magnetic fields. In this report, the authors review the results of their investigation of the potential of ferrofluids (1) to accurately and effectively guide reactants (for in-situ treatment) or barrier liquids (low-viscosity permeation grouts) to contaminated target zones in the subsurface using electromagnetic forces, and (2) to trace the movement and position of liquids injected in the subsurface using geophysical methods. They investigate the use of ferrofluids to enhance the efficiency of in-situ treatment and waste containment through (a) accurate guidance and delivery of reagent liquids to the desired subsurface contamination targets and/or (b) effective sweeping of the contaminated zone as ferrofluids move from the application point to an attracting magnet/collection point. They also investigate exploiting the strong magnetic signature of ferrofluids to develop a method for monitoring of liquid movement and position during injection using electromagnetic methods. The authors demonstrated the ability to induce ferrofluid movement in response to a magnetic field, and measured the corresponding magnetopressure. They demonstrated the feasibility of using conventional magnetometry for detecting subsurface zones of various shapes containing ferrofluids for tracing liquids injected for remediation or barrier formation. Experiments involving spherical, cylindrical and horizontal slabs showed a very good agreement between predictions and measurements

  6. Theoretical and experimental investigations of ferrofluids for guiding and detecting liquids in the subsurface. FY 1997 annual report

    Energy Technology Data Exchange (ETDEWEB)

    Moridis, G.J.; Borglin, S.E.; Oldenburg, C.M.; Becker, A.

    1998-03-01

    Ferrofluids are stable colloidal suspensions of magnetic particles in various carrier liquids with high saturation magnetizations, which can be manipulated in virtually any fashion, defying gravitational or viscous forces in response to external magnetic fields. In this report, the authors review the results of their investigation of the potential of ferrofluids (1) to accurately and effectively guide reactants (for in-situ treatment) or barrier liquids (low-viscosity permeation grouts) to contaminated target zones in the subsurface using electromagnetic forces, and (2) to trace the movement and position of liquids injected in the subsurface using geophysical methods. They investigate the use of ferrofluids to enhance the efficiency of in-situ treatment and waste containment through (a) accurate guidance and delivery of reagent liquids to the desired subsurface contamination targets and/or (b) effective sweeping of the contaminated zone as ferrofluids move from the application point to an attracting magnet/collection point. They also investigate exploiting the strong magnetic signature of ferrofluids to develop a method for monitoring of liquid movement and position during injection using electromagnetic methods. The authors demonstrated the ability to induce ferrofluid movement in response to a magnetic field, and measured the corresponding magnetopressure. They demonstrated the feasibility of using conventional magnetometry for detecting subsurface zones of various shapes containing ferrofluids for tracing liquids injected for remediation or barrier formation. Experiments involving spherical, cylindrical and horizontal slabs showed a very good agreement between predictions and measurements.

  7. Theoretical investigation of the mechanical and thermodynamics properties of Nb{sub 3}Ga superconductor under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Wenyan, E-mail: tianwy503@163.com [College of Electronics and Information Engineering, Taiyuan University of Science and Technology, Taiyuan 030024 (China); Chen, Haichuan [College of Electrical Engineering and Information Technology, Xihua University, Chengdu 610039 (China)

    2015-11-05

    The mechanical and thermodynamics properties of Nb{sub 3}Ga under pressure have been studied and analyzed using first-principles combined with quasi-harmonic Debye model. The calculated lattice parameter of the ground state is in well agreement with the experimental data. The pressure dependence of a/a{sub 0} and V/V{sub 0} are investigated, the bulk modulus B{sub 0} and its pressure derivative B{sup ′} are found to be 164.5 GPa and 3.936, respectively. The elastic constants under pressure are obtained and the polycrystalline elastic moduli of Nb{sub 3}Ga are calculated derived from the single-crystal elastic constants. The results show that Nb{sub 3}Ga is stable and behaves in a ductile manner up to 40 GPa. In addition, the elastic anisotropy, Vickers hardness as well as the melting temperature of Nb{sub 3}Ga are investigated. Finally, the pressure and temperature dependence of the thermodynamic properties are also been obtained in the ranges of 0–40 GPa and 0–1000 K through the quasi-harmonic Debye model. - Highlights: • The physical properties of Nb{sub 3}Ga were investigated. • The bulk modulus B{sub 0} and its pressure derivative B{sup ′} are found to be 164.5 GPa and 3.936. • The Nb{sub 3}Ga is stable and behaves in a ductile manner up to 40 GPa. • The temperature dependence of the thermodynamic properties is obtained. • The 3D figures of the Young's modulus for Nb{sub 3}Ga are obtained under pressure.

  8. Theoretical investigation of the broad one-photon absorption line-shape of a flexible symmetric carbazole derivative.

    Science.gov (United States)

    Liu, Yanli; Cerezo, Javier; Santoro, Fabrizio; Rizzo, Antonio; Lin, Na; Zhao, Xian

    2016-08-17

    The one-photon absorption spectrum of a carbazole derivative has been studied by employing density functional response theory combined with a mixed quantum/classical (QC) approach to simulate the spectral shape. In a first step of our analysis we employed the vertical gradient (VG) vibronic model to investigate the role of Franck-Condon (FC) profiles of the first ten electronic excited states of the system, underlying most of the range of the experimental spectrum. We then focussed on the first six excited states covering the low-energy region of the spectrum, and investigated the effect of inter-state electronic couplings on the spectral shapes within Herzberg-Teller (HT) theory. Furthermore, in order to introduce the broadening effects due to the two inter-ring torsions, we employed a QC approach, adopting VG vibronic models for high-frequency modes and computing the contribution of the torsions to the spectrum from the distribution of the excitation energies along a two-dimensional relaxed potential energy. Finally, we estimated the solvent inhomogeneous broadening by computing the solvent reorganization energy using a polarizable continuum model. Our calculations allow us to obtain a non-phenomenological description of the low-energy part of the spectrum in semi-quantitative agreement with experiment and to dissect the relative importance of solvent, torsional flexibility, FC vibronic progressions, and inter-state couplings in determining its broad spectral shapes and the modulation of its intensity. Our analysis also clearly highlights that the investigated carbazole represents a big challenge for available methodologies due to the existence of many close-lying excited electronic states coupled by internal low-frequency and high-frequency motions and by solvent fluctuations. The study of their impact on the spectra at the HT level is only approximate and more refined treatments would require a fully quantum-dynamical calculation on the manifold of the coupled

  9. Theoretical investigations of electronic structure and magnetism in Zr2CoSn full-Heusler compound

    Science.gov (United States)

    Birsan, A.; Kuncser, V.

    2015-08-01

    The half-metallic properties of a new and promising full-Heusler compound, Zr2CoSn, are investigated by means of ab initio calculations within the Density Functional Theory framework. It was shown that the ferromagnetic ordered Hg2CuTi-type crystal structure is energetically the most favorable for this compound. The total magnetic moment is 3 μB/f.u. and follows a typical Slater-Pauling dependence. The half metallicity disappears if the unit cell volume is contracted by more than 5%.

  10. Theoretical Investigation of Influence of Mechanical Stress on Magnetic Properties of Ferromagnetic/Antiferromagnetic Bilayers Deposited on Flexible Substrates

    Institute of Scientific and Technical Information of China (English)

    Yu-Hao Bai; Xia Wang; Lin-Ping Mu; Xiao-Hong Xu

    2016-01-01

    Effect of mechanical stress on magnetic properties of an exchange-biased ferromagnetic/antiferromagnetic bilayer deposited on a flexible substrate is investigated.The hysteresis loops with different magnitudes and orientations of the stress can be classified into three types.The corresponding physical conditions for each type of the loop are deduced based on the principle of minimal energy.The equation of the critical stress is derived,which can judge whether the loops show hysteresis or not.Numerical calculations suggest that except for the magnitude of the mechanical stress,the relative orientation of the stress is also an important factor to tune the exchange bias effect.

  11. Salen, reduced salen and N-alkylated salen type compounds: Spectral characterization, theoretical investigation and biological studies

    Science.gov (United States)

    Jeslin Kanaga Inba, P.; Annaraj, B.; Thalamuthu, S.; Neelakantan, M. A.

    2013-03-01

    Salen [2,2'-{propane-1,3-diylbis[nitrilo(E)methylylidene]}bis(6-methoxyphenol)], reduced salen [(2,2'-[propane-1,3-diylbis(iminomethylene))]bis(6-methoxyphenol)] and N-alkylated salen [diethyl-2,2'-(propane-1,3-diylbis((2-hydroxy-3-methoxybenzyl) azanediyl))diacetate] compounds have been synthesized and characterized by IR, 1H NMR, 13C NMR and UV-vis. spectroscopy. Molecular geometry of the title compounds in the ground state has been optimized by density functional method (B3LYP) with 6-31G basis set. Vibrational frequencies of the compounds were computed and compared with the experimental values. Tautomeric stability study of salen inferred that the enolimine form is more stable than its ketoenamine form in gas phase. The spectral behavior of salen in polar and nonpolar solvents was examined demonstrate the positive solvatochromism. The synthesized compounds have been studied with respect to their binding to calf thymus DNA showed that there were interactions between the compounds and DNA through a groove binding mode. Furthermore, the DNA cleavage activity of the compounds has been investigated by gel electrophoresis. The antioxidant properties of compounds were evaluated by DPPH method. The N-alkylated compound has a higher DPPH free radical scavenging activity. The antimicrobial activity was investigated on various gram positive and gram negative bacteria.

  12. Ion Chromatography.

    Science.gov (United States)

    Mulik, James D.; Sawicki, Eugene

    1979-01-01

    Accurate for the analysis of ions in solution, this form of analysis enables the analyst to directly assay many compounds that previously were difficult or impossible to analyze. The method is a combination of the methodologies of ion exchange, liquid chromatography, and conductimetric determination with eluant suppression. (Author/RE)

  13. INVESTIGATION OF DEPENDENCE OF ANTIOXIDANT ACTIVITY OF ESSENTIAL OILS FROM CLOVE BUDS, LEMONGRASS, CARDAMOM AND BERRIES OF JUNIPER ON OIL CONCENTRATION BY CAPILLARY GAS-LIQUID CHROMATOGRAPHY

    Directory of Open Access Journals (Sweden)

    Алексей Леонидович Самусенко

    2014-10-01

    Full Text Available In recent time the biological activity of essential oils from spicy-aromatic herbs, including the antioxidant one, have been evaluated in numerous studies. Earlier we have demonstrated high antioxidant activity of the oils contained monoterpenes, such as γ-terpinene and α-terpinolene, sesquiterpenes (zingeberene and β-caryofillene and citral. However the concentration value of oils in the “aldehyde – essential oil” system was excessively high and the investigation of various concentrations was not carried out by us. The goal of this work was studying of the influence of oil concentration on antioxidant activity value for selected essential oils and correlation of the obtained data with a change of main antioxidants in the composition of the essential oils under study. The antioxidant properties of the essential oils from clove buds (Caryophyllus aromaticus L., lemongrass (Cymbopogon citratus, cardamom (Elettaria cardamomum and berries of juniper (Juniperus pinchoti on oil concentration has been studied by capillary gas-liquid chromatography using an aldehyde/carboxylic acid assay. Trans-2-hexenal was selected to serve as the test substance. The dependence of oil antioxidant activity on its concentration was found to be closely connected with a rate of content change of main antioxidants in the composition of the essential oils under study at prolonged exposure to light. It was noted that the presence of strong antioxidants in oil composition even in relatively low quantities can significantly affect the value of their AOA and its dependence on the concentration of oil in the solution. It was observed the strong dependence «antioxidant activity – oil concentration» for clove and lemongrass oils. Low concentrations of all investigated oils, except for oil from clove buds, didn’t have an inhibiting action on the oxidation of test-aldehyde.

  14. Inhibition of carbon steel corrosion in CO2-saturated brine using some newly surfactants based on palm oil: Experimental and theoretical investigations

    International Nuclear Information System (INIS)

    New surfactants from the type of fatty acids derivatives were synthesized based on palm oil and their inhibitive action against the corrosion of carbon steel in CO2-saturated 1% NaCl solution were investigated at 50 °C. The detailed study of surfactants as corrosion inhibitors is given using polarization curves and electrochemical impedance spectroscopy methods. The inhibition efficiencies obtained from the two employed methods are nearly closed. Results show that, the investigated surfactants are good inhibitors and its inhibition efficiency reaches to 98.95% at 100 ppm for inhibitor V. The high inhibition efficiencies were attributed to the simple blocking effect by adsorption of inhibitor molecules on the steel surface. The surface activity of the synthesized surfactant solutions was determined using surface tension measurements at 25 °C. Adsorption of the inhibitors on the carbon steel surface was found to obey Langmuir's adsorption isotherm and chemisorption. The correlation between the inhibition efficiencies of the studied surfactants and their molecular structures has been investigated using quantum chemical calculations. The obtained theoretical results have been supported our experimental data. - Graphical abstract: To investigate the relationship between molecular structures of the studied surfactants and their inhibition effect; Quantum chemical molecular calculations were performed. The following quantum chemical indices such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap ΔE = EHOMO − ELUMO, and dipole moment (μ) were considered. The relation between these parameters and the inhibition efficiencies was explained. The obtained theoretical results have been supported our experimental data. - Highlights: • Effect of surfactants on carbon steel corrosion in CO2-saturted brine was investigated. • The high inhibition efficiency attributed to the adherent adsorption of the investigated

  15. Inhibition of carbon steel corrosion in CO{sub 2}-saturated brine using some newly surfactants based on palm oil: Experimental and theoretical investigations

    Energy Technology Data Exchange (ETDEWEB)

    Abd El-Lateef, Hany M., E-mail: Hany_shubra@yahoo.co.uk [Chemistry Department, Faculty of Science, Sohag University, Sohag (Egypt); Abbasov, V.M.; Aliyeva, L.I.; Qasimov, E.E.; Ismayilov, I.T. [Mamedaliev Institute of Petrochemical Processes, National Academy of Sciences of Azerbaijan, AZ1025 Baku (Azerbaijan)

    2013-11-01

    New surfactants from the type of fatty acids derivatives were synthesized based on palm oil and their inhibitive action against the corrosion of carbon steel in CO{sub 2}-saturated 1% NaCl solution were investigated at 50 °C. The detailed study of surfactants as corrosion inhibitors is given using polarization curves and electrochemical impedance spectroscopy methods. The inhibition efficiencies obtained from the two employed methods are nearly closed. Results show that, the investigated surfactants are good inhibitors and its inhibition efficiency reaches to 98.95% at 100 ppm for inhibitor V. The high inhibition efficiencies were attributed to the simple blocking effect by adsorption of inhibitor molecules on the steel surface. The surface activity of the synthesized surfactant solutions was determined using surface tension measurements at 25 °C. Adsorption of the inhibitors on the carbon steel surface was found to obey Langmuir's adsorption isotherm and chemisorption. The correlation between the inhibition efficiencies of the studied surfactants and their molecular structures has been investigated using quantum chemical calculations. The obtained theoretical results have been supported our experimental data. - Graphical abstract: To investigate the relationship between molecular structures of the studied surfactants and their inhibition effect; Quantum chemical molecular calculations were performed. The following quantum chemical indices such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap ΔE = E{sub HOMO} − E{sub LUMO}, and dipole moment (μ) were considered. The relation between these parameters and the inhibition efficiencies was explained. The obtained theoretical results have been supported our experimental data. - Highlights: • Effect of surfactants on carbon steel corrosion in CO{sub 2}-saturted brine was investigated. • The high inhibition efficiency attributed to the adherent adsorption

  16. Theoretical and experimental investigation on adaptability of charcoal beds to containment filter venting in Italian nuclear power plant

    International Nuclear Information System (INIS)

    The work has been divided into three parts. The first one gives a description of the facilities under investigation during some selected accidental conditions, also described. The second part, which consists of an experimental work, tries to identify the behavior of charcoal beds in terms of pressure drop vs the aerosol mass loading and of aerosol retention efficiency. On the basis of the experimental findings, the prediction of the behavior of the real beds is carried out in the third part, as regards the pressure drop through the beds, related to the selected accident scenarios. In addition in this last part the results of a preliminary evaluation of the maximum decay power picked up by the beds without reaching the carbon self-ignition temperature have been reported

  17. A theoretical investigation of Ferromagnetic Resonance Linewidth and damping constants in coupled trilayer and spin valve systems

    Energy Technology Data Exchange (ETDEWEB)

    Layadi, A. [LESIMS, Departement de Physique, Université Ferhat Abbas, Sétif 19000 (Algeria)

    2015-05-15

    The ferromagnetic resonance intrinsic field linewidth ΔH is investigated for a multilayer system such as a coupled trilayer and a spin valve structure. The magnetic coupling between two ferromagnetic layers separated by a nonmagnetic interlayer will be described by the bilinear J{sub 1} and biquadratic J{sub 2} coupling parameters. The interaction at the interface of the first ferromagnetic layer with the antiferromagnetic one is account for by the exchange anisotropy field, H{sub E}. A general formula is derived for the intrinsic linewidth ΔH. The explicit dependence of ΔH with H{sub E}, J{sub 1} and J{sub 2} will be highlighted. Analytical expressions for each mode field linewidth are found in special cases. Equivalent damping constants will be discussed.

  18. Synthesis, structural characterization, antimicrobial activities and theoretical investigations of some 4-(4-aminophenylsulfonyl) phenylimino) methyl)-4-(aryldiazenyl) phenol

    Science.gov (United States)

    Ghasemian, Motaleb; Kakanejadifard, Ali; Karami, Tahereh

    2016-11-01

    The azo-azomethine dyes with a different substitution have been designed from the reaction of 4,4‧-diaminodiphenyl sulfone with 2-hydroxy-5-(aryldiazenyl)benzaldehyde. The compounds have been characterized by elemental analysis, Mass, IR, UV-Vis, TGA-DTA and NMR spectroscopy. The solvatochromism behaviors, effects of substitution and pH on the electronic absorption spectra of dyes were evaluated. The in vitro antimicrobial activities were also screened for their potential for antibiotic activities by broth micro dilution method. Also, the optimum molecular geometries, molecular electrostatic potential (MEP), nucleus-independent chemical shift (NICS) and frontier molecular orbitals (FMO), vibrational spectra (IR) and electronic absorption (UV-Vis) spectra of the title compounds have been investigated with the help of DFT and TDDFT methods with 6-311 ++G(d,p) basis sets and PCM calculations. The results of the calculations show excellent agreement with the experimental value.

  19. Theoretical investigations of the optical and EPR spectra for trivalent cerium and ytterbium ions in orthorhombic YF3 crystal

    Science.gov (United States)

    Liu, Hong-Gang; Zheng, Wen-Chen

    2016-09-01

    The optical spectra and electron paramagnetic resonance (EPR) parameters (g factors and hyperfine structure constants A) for trivalent cerium and ytterbium ions in YF3 crystal with orthorhombic structure are investigated together by the complete diagonalization (of energy matrix) method (CDM). The obtained results are in reasonable agreement with the experimental ones. More importantly, two magnetically nonequivalent centers in YF3 crystal observed in EPR experiments are confirmed and ascribed to their specific positions in a unit cell by our calculations based on superposition model (SPM) analysis. Such identification of local sites with different magnetic properties would help us to understand not only the EPR spectra and magnetic susceptibility of other lanthanide ions doped in crystals with the same structure as YF3 but also the energy transfer scheme between two lanthanide ions occupying such two sites. All results are discussed carefully.

  20. Theoretical investigation of superconductivity in ternary silicide NaAlSi with layered diamond-like structure

    Science.gov (United States)

    Tütüncü, H. M.; Karaca, Ertuǧrul; Srivastava, G. P.

    2016-04-01

    We have investigated the electronic structure, phonon modes and electron-phonon coupling to understand superconductivity in the ternary silicide NaAlSi with a layered diamond-like structure. Our electronic results, using the density functional theory within a generalized gradient approximation, indicate that the density of states at the Fermi level is mainly governed by Si p states. The largest contributions to the electron-phonon coupling parameter involve Si-related vibrations both in the x-y plane as well as along the z-axis in the x-z plane. Our results indicate that this material is an s-p electron superconductor with a medium level electron-phonon coupling parameter of 0.68. Using the Allen-Dynes modification of the McMillan formula we obtain the superconducting critical temperature of 6.98 K, in excellent agreement with experimentally determined value of 7 K.

  1. Theoretical Investigation on the Electron and Energy Transfer between Peripheral Carrier Transport Groups and Central Chromophores in Electroluminescent Materials

    Institute of Scientific and Technical Information of China (English)

    潘玉钰; 刘丹丹; 许海; 刘晓冬; 孙冠楠; 杨兵; 马於光

    2012-01-01

    The molecular materials with structures of luminescent core and peripheral carrier groups (e.g. carbazoles), have exhibited high-performance in organic light-emitting diodes (OLEDs). Present work is to understand the basic process of electronic and energy exchange between the peripheral functional groups and the central core through quantum chemical analysis. As an example, 4,7-bis(9,9-bis(6-(9H-carbazol-9-yl)hexyl)-9H-fluoren-2-yl)benzo[c]- [1,2,5]thiadiazole (TCBzC) is investigated in regards to optoelectronic properties using density functional theory (DFT). The results suggest that the forbidden transition from peripheral carbazole to the central chromophore core makes for separated electrical and optical properties, and high performance electroluminescence (EL) is mainly at- tributed to the energy-transfer from carbazoles to the fluorene derivative core.

  2. Theoretical investigation of the electronic structure and quantum transport in the graphene-C(111) diamond surface system.

    Science.gov (United States)

    Selli, Daniele; Baburin, Igor; Leoni, Stefano; Zhu, Zhen; Tománek, David; Seifert, Gotthard

    2013-10-30

    We investigate the interaction of a graphene monolayer with the C(111) diamond surface using ab initio density functional theory. To accommodate the lattice mismatch between graphene and diamond, the overlayer deforms into a wavy structure that binds strongly to the diamond substrate. The detached ridges of the wavy graphene overlayer behave electronically as free-standing polyacetylene chains with delocalized π electrons, separated by regions containing only sp(3) carbon atoms covalently bonded to the (111) diamond surface. We performed quantum transport calculations for different geometries of the system to study how the buckling of the graphene layer and the associated bonding to the diamond substrate affect the transport properties. The system displays high carrier mobility along the ridges and a wide transport gap in the direction normal to the ridges. These intriguing, strongly anisotropic transport properties qualify the hybrid graphene-diamond system as a viable candidate for electronic nanodevices.

  3. Theoretical Investigations on the Interaction Nature of Br2 with HF, H2O and NH3

    Institute of Scientific and Technical Information of China (English)

    WU Wen-Sheng; WANG Zhao-Xu; ZHENG Bai-Shu; SHU Hua; LI Xiang; WU Jun-Yong

    2007-01-01

    The interactions of HF, H2O and NH3 with Br2 are investigated at the MP2(full)/ aug-cc-pVDZ level. It is found that two kinds of stable complexes, halogen-bonded and hydrogen- bonded complexes, exist between Br2 and HF and between Br2 and H2O. The interaction energy analysis and natural population analysis (NPA) are conducted to these two kinds of complexes, indicating the halogen-bonded complexes are more stable than the corresponding hydrogen-bonded ones, and the binding energies of the former increase in the order HF<H2O<NH3, different from HF>H2O for the latter.

  4. Experimental and Theoretical Investigation of Wave Forces on A Partially-Perforated Caisson Breakwater with A Rock-Filled Core

    Institute of Scientific and Technical Information of China (English)

    LIU Yong; LI Yu-cheng; TENG Bin; JIANG Jun-jie

    2006-01-01

    The total horizontal and vertical forces acting on a partially-perforated caisson breakwater and their phase difference are investigated in this study. The perforated breakwater sits on the rubble filled foundation, and has a rock-filled core. An analytical solution is developed based on the eigenfunction expansion and matching method to solve the wave field around the breakwater. The finite element method is used for simulating the wave-induced flow in the rubble-filled foundation. Experiments are also conducted to study the wave forces on the perforated caissons. Numerical predictions of the present model are compared with experimental results. The phase differences between the total horizontal and vertical forces are particularly analyzed by means of experimental and numerical results. The major factors that affect the wave forces are examined.

  5. The hyperbolic effect of density and strength of inter beta-cell coupling on islet bursting: a theoretical investigation

    Directory of Open Access Journals (Sweden)

    Wang Xujing

    2008-08-01

    Full Text Available Abstract Background Insulin, the principal regulating hormone of blood glucose, is released through the bursting of the pancreatic islets. Increasing evidence indicates the importance of islet morphostructure in its function, and the need of a quantitative investigation. Recently we have studied this problem from the perspective of islet bursting of insulin, utilizing a new 3D hexagonal closest packing (HCP model of islet structure that we have developed. Quantitative non-linear dependence of islet function on its structure was found. In this study, we further investigate two key structural measures: the number of neighboring cells that each β-cell is coupled to, nc, and the coupling strength, gc. Results β-cell clusters of different sizes with number of β-cells nβ ranging from 1–343, nc from 0–12, and gc from 0–1000 pS, were simulated. Three functional measures of islet bursting characteristics – fraction of bursting β-cells fb, synchronization index λ, and bursting period Tb, were quantified. The results revealed a hyperbolic dependence on the combined effect of nc and gc. From this we propose to define a dimensionless cluster coupling index or CCI, as a composite measure for islet morphostructural integrity. We show that the robustness of islet oscillatory bursting depends on CCI, with all three functional measures fb, λ and Tb increasing monotonically with CCI when it is small, and plateau around CCI = 1. Conclusion CCI is a good islet function predictor. It has the potential of linking islet structure and function, and providing insight to identify therapeutic targets for the preservation and restoration of islet β-cell mass and function.

  6. Theoretical investigations of structural, electronic and elastic properties of U2S3 type Nb2N3 under high pressure

    International Nuclear Information System (INIS)

    The structural, electronic and elastic properties of U2S3 type Nb2N3 under pressure ranging from 0 GPa to 100 GPa are investigated by plane-wave pseudopotential density functional theory with the generalized gradient approximation in this paper. The results at zero pressure are in good agreement with available theoretical results. The properties of U2S3 type Nb2N3 are compared to the new synthetic superhard material η-Ta2N3. The results show that U2S3 type Nb2N3 is hard to compress, and expected to have comparable hardness to η-Ta2N3

  7. Experimental and theoretical investigation of the effect of SiO2 content in gate dielectrics on work function shift induced by nanoscale capping layers

    KAUST Repository

    Caraveo-Frescas, J. A.

    2012-09-10

    The impact of SiO2 content in ultrathin gate dielectrics on the magnitude of the effective work function (EWF) shift induced by nanoscale capping layers has been investigated experimentally and theoretically. The magnitude of the effective work function shift for four different capping layers (AlN, Al2O3, La2O3, and Gd2O3) is measured as a function of SiO2 content in the gate dielectric. A nearly linear increase of this shift with SiO2 content is observed for all capping layers. The origin of this dependence is explained using density functional theory simulations.

  8. COMBINED THEORETICAL AND EXPERIMENTAL INVESTIGATION OF MECHANISMS AND KINETICS OF VAPOR-PHASE MERCURY UPTAKE BY CARBONACOUES SURFACES

    Energy Technology Data Exchange (ETDEWEB)

    Radisav D. Vidic

    2002-05-01

    The first part of this study evaluated the application of a versatile optical technique to study the adsorption and desorption of model adsorbates representative of volatile polar (acetone) and non-polar (propane) organic compounds on a model carbonaceous surface under ultra high vacuum (UHV) conditions. The results showed the strong correlation between optical differential reflectance (ODR) and adsorbate coverage determined by temperature programmed desorption (TPD). ODR technique was proved to be a powerful tool to investigate surface adsorption and desorption from UHV to high pressure conditions. The effects of chemical functionality and surface morphology on the adsorption/desorption behavior of acetone, propane and mercury were investigated for two model carbonaceous surfaces, namely air-cleaved highly oriented pyrolytic graphite (HOPG) and plasma-oxidized HOPG. They can be removed by thermal treatment (> 500 K). The presence of these groups almost completely suppresses propane adsorption at 90K and removal of these groups leads to dramatic increase in adsorption capacity. The amount of acetone adsorbed is independent of surface heat treatment and depends only on total exposure. The effects of morphological heterogeneity is evident for plasma-oxidized HOPG as this substrate provides greater surface area, as well as higher energy binding sites. Mercury adsorption at 100 K on HOPG surfaces with and without chemical functionalities and topological heterogeneity created by plasma oxidation occurs through physisorption. The removal of chemical functionalities from HOPG surface enhances mercury physisorption. Plasma oxidation of HOPG provides additional surface area for mercury adsorption. Mercury adsorption by activated carbon at atmospheric pressure occurs through two distinct mechanisms, physisorption below 348 K and chemisorption above 348 K. No significant impact of oxygen functionalities was observed in the chemisorption region. The key findings of this study

  9. Theoretical investigation of fluorination effect on the charge carrier transport properties of fused anthra-tetrathiophene and its derivatives.

    Science.gov (United States)

    Yin, Jun; Chaitanya, Kadali; Ju, Xue-Hai

    2016-03-01

    The crystal structures of known anthra-tetrathiophene (ATT) and its three fluorinated derivatives (ATT1, ATT2 and ATT3) were predicted by the Monte Carlo-simulated annealing method with the embedded electrostatic potential (ESP) charges. The most stable crystal structures were further optimized by the density functional theory with the dispersion energy (DFT-D) method. In addition, the effect of the electron-withdrawing fluorine atoms on the molecular geometry, molecular stacking, electronic and transport properties of title compounds were investigated by the density functional theory and the incoherent charge-hopping model. The calculated results show that the introduction of fluorine atoms does not affect the molecular planarity but decreases the HOMO-LUMO gap, which is beneficial to electron injection and provides more charge carrier stabilization. The improved electron mobility from ATT to ATT3 is attributed to the favorable molecular packing with strong π-π interaction and the short stacking distance. ATT2 and ATT3 exhibit remarkable angular dependence of mobilities and anisotropic behaviors. The band structures reveal that all the paths with larger transfer integrals are along the directions of large dispersions in the valence band (VB) and conduction band (CB). ATT3 has the largest electron mobility (0.48 cm(2)V(-1)s(-1)) among the four compounds, indicating that fluorination is an effective approach to improve electron transport. PMID:26774641

  10. Theoretical investigation on the chemistry of entrapment of the elusive aminoborane (H2 N=BH2 ) molecule.

    Science.gov (United States)

    Malakar, Tanmay; Bhunya, Sourav; Paul, Ankan

    2015-04-20

    Aminoborane (H2 N=BH2 ) is an elusive entity and is thought to be produced during dehydropolymerization of ammonia borane, a molecule of prime interest in the field of chemical hydrogen storage. The entrapment of H2 N=BH2 through hydroboration of exogenous cyclohexene has emerged as a routine technique to infer if free H2 N=BH2 is produced or not during metal-catalyzed ammonia borane dehydrogenation reactions. But to date, the underlying mechanism of this trapping reaction remains unexplored. Herein, by using DFT calculations, we have investigated the mechanism of trapping of H2 N=BH2 by cyclohexene. Contrary to conventional wisdom, our study revealed that the trapping of H2 N=BH2 does not occur through direct hydroboration of H2 N=BH2 on the double bond of cyclohexene. We found that autocatalysis by H2 N=BH2 is crucial for the entrapment of another H2 N=BH2 molecule by cyclohexene. Additionally, nucleophilic assistance from the solvent is also implicated for the entrapment reaction carried out in nucleophilic solvents. In THF, the rate-determining barrier for formation of the trapping product was predicted to be 16.7 kcal mol(-1) at M06 L(CPCM) level of theory.

  11. Theoretical investigation of potential energy surface and bound states for the van der Waals complex Ar–BrCl dimer

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Rui [School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou (China); Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan (China); Li, Song, E-mail: lsong@yangtzeu.edu.cn [School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou (China); Chen, Shan-Jun; Chen, Yan [School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou (China); Zheng, Li-Min [Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan (China)

    2015-09-08

    Highlights: • A two-dimensional potential for Ar–BrCl is constructed at the CCSD(T) level. • The PES is characterized by three minima and two saddle points between them. • Bound state calculations were carried out for the complex. - Abstract: The intermolecular potential energy surface (PES) of the ground electronic state for the Ar–BrCl dimer is constructed at the CCSD(T) level with the aug-cc-pVQZ basis set and mid-bond functions. The PES is characterized by three minima and two saddle points. The global minimum corresponding to a collinear Ar–BrCl configuration, which has been observed experimentally, is located at R = 4.10 Å and θ = 2.5° with a well depth of −285.207 cm{sup −1}. A nearly T-shaped structure and an anti-linear Ar–ClBr geometry is also predicted. The bound state calculations are preformed to study intermolecular vibrational modes, rotational levels and average structures for the complex. Our transition frequencies, spectroscopic constants and average structures for all isotopomers of the collinear isomer agree well with experimental data. We have also provided pure rotational transitional frequencies for both nearly T-shaped and anti-linear isomers. These results are significant for further experimental investigations of the Ar–BrCl dimer.

  12. A theoretical investigation on the structures, densities, detonation properties and pyrolysis mechanism of the nitro derivatives of toluenes

    International Nuclear Information System (INIS)

    The nitro derivatives of toluenes are optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31G* level. Detonation properties are evaluated using the modified Kamlet-Jacobs equations based on the calculated densities and heats of formation. It is found that there are good linear relationships between density, detonation velocity, detonation pressure and the number of nitro and methyl groups. Thermal stability and the pyrolysis mechanism of the title compounds are investigated by calculating the bond dissociation energies at the unrestricted B3LYP/6-31G* level. The activation energies of H-transfer reaction are smaller than the BDEs of all bonds and this illustrates that the pyrolysis of the title compounds may be started from the isomerization reaction of H transfer. According to the quantitative standard of energetics and stability as an HEDC (high energy density compound), pentanitrotoluene essentially satisfies this requirement. In addition, we have discussed the effect of the nitro and methyl groups on the static electronic structural parameters and the kinetic parameter.

  13. Theoretical investigation of the vortex state in new superconductors: MgB2 and PrOs4Sb12

    International Nuclear Information System (INIS)

    As illustrated by the present thesis work, gap function anisotropy and crystal anisotropy are combined when influencing superconducting properties under a magnetic field. In order to study the mixed state of the recently discovered multiband superconductor MgB2, we first derive the Ginzburg-Landau functional for a two-gap superconductor from a weak coupling BCS model. The interaction between the two condensates is then described by a unique Josephson-type coupling. The two-gap theory then enables to explain the curvature and the anisotropy of the upper critical field, as well as the 30 degrees change of orientation for the vortex lattice which is observed when increasing the strength of the magnetic field applied along the c-tilde axis. Besides, we investigate the vortex lattice geometry in the superconducting heavy fermion PrOs4Sb12. When taking into account non local corrections for an s-wave Th-tetrahedral superconductor, we can explain the observed deformation of the lattice by the crystal symmetry of the compound. Ab initio results of the band structures confirm quantitatively our analysis. (author)

  14. Theoretical investigation into the feasibility to deposit RF energy centrally in the head-and-neck region

    International Nuclear Information System (INIS)

    Purpose: To investigate the ability to deposit radiofrequency energy centrally in the neck as a function of antenna positions, number of antennas, and operating frequency. Methods and Materials: Power absorption (PA) distributions in a realistic model of the head-and-neck anatomy are calculated in which the head model is irradiated by an array of dipole antennas. The relative PA distributions corresponding to different setups are visualized and analyzed using the ratio of the average PA (aPA) in the target and neck region. Results: Both the PA distributions and aPA ratios indicate an optimal focusing ability of the setups (i.e., the ability to direct energy efficiently into the target region), between 400 and 600 MHz. In this frequency band, the focusing ability depends only moderately on the size of the neck. Finally, it is found that the focusing ability at 433 MHz is increased significantly by increasing the number of antenna elements. Conclusions: The optimal frequency is found to be highly dependent on the size of the target volume; thus, a single optimum is hard to define. However, future clinical research will focus on 433 MHz based on the optimal range of frequencies, as found in this study

  15. Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene Derivatives as Light-Emitting Materials

    Directory of Open Access Journals (Sweden)

    Thanisorn Yakhanthip

    2011-01-01

    Full Text Available Density functional theory (DFT and time-dependent DFT (TDDFT were employed to study ground-state properties, HOMO-LUMO gaps (ΔH-L, excitation energies (Eg, ionization potentials (IPs, and electron affinities (EA for PFV-alt-PDONV and PFV-alt-PDIH-PPV having different alternating groups. Excited-state properties were investigated using configuration interaction singles (CISs while fluorescence energies were calculated using TDDFT. The results show that PFV-alt-PDONV exhibits blue-shifted energies for both HOMO-LUMO gaps (ΔH-L and excitation energies (Eg compared with PFV-alt-PDIH-PPV. The predicted IP and EA clearly indicate that PFV-alt-PDIH-PPV has both easier hole creation and electron injection than that of PFV-alt-PDONV. The maximal absorption wavelengths of all polymers are strongly assigned to π→π∗ transition. The predicted radiative lifetimes of PFV-alt-PDONV and PFV-alt-PDIH-PPV for B3LYP/6-31G(d are 0.36 and 0.61 ns, respectively, indicating that PFV-alt-PDIH-PPV should have a better performance for long-time emission than that of PFV-alt-PDONV.

  16. Theoretical investigation of the substituent effects on the electronic and optical properties of 6-substituted coumarin derivatives

    Science.gov (United States)

    Bai, Yihui; Zhang, Fang; Ying, Jin; Wu, Yingzi

    2015-06-01

    The electronic structures, absorption and emission spectra of selected 6-substituted coumarins were investigated and compared with unsubstituted coumarin by using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods with Gaussian 09 software package. Results revealed that the presented absorption and emission spectra were affected by the substituent groups apparently. The maximum absorption wavelength of a coumarin molecule can be shifted to a longer one by introducing a large conjugated substituent, an electron donating group or a group which can form a rigid structure with the parent moiety at 6-position. The lowest energy emission of a 6-substituted coumarin can be greatly red-shifted by modifying the substituent to one which can be strongly conjugated with the phenyl ring. A group which has a strongly electron-withdrawing effect may cause a large excitation intensity and a short wavelength in emission. Most selected molecules are predicted to give the lowest-energy emissions in the purple or blue light region, which are supposed to be selected and modified as purple or blue luminescent materials. 6-nitrocoumarin is predicted as an invisible fluorescent material. 6,7-benzocoumarin, which forms a rigid conjugated ring with the parent moiety, is expected to be modified as a green luminescent material. Many of these 6-substituted coumarins are expected to be potential candidates as large Stokes shift dyes for multicolor labeling and fluorescence-activated cell sorting (FACS), especially those molecules, which bear sbnd CONH2, sbnd CN, and sbnd CH3 respectively.

  17. Experimental and theoretical investigations of the polar intermetallics SrPt3Al2 and Sr2Pd2Al

    Science.gov (United States)

    Stegemann, Frank; Benndorf, Christopher; Touzani, Rachid St.; Fokwa, Boniface P. T.; Janka, Oliver

    2016-10-01

    SrPt3Al2, a CaCu5 relative (P6/mmm; a = 566.29(3), c = 389.39(3) pm; wR2 = 0.0202, 121 F2 values, 9 parameters), and Sr2Pd2Al, isostructural to Ca2Pt2Ge (Fdd2; a = 1041.45(5), b = 1558.24(7), c = 604.37(3) pm; wR2 = 0.0291, 844 F2 values, 25 parameters) have been prepared from the elements. The crystal structures have been investigated by single crystal X-ray diffraction. Structural relaxation confirmed the electronic stability of SrPt3Al2, while orthorhombic Sr2Pd2Al might be a metastable polymorph as it is energetically competitive to its monoclinic variant. Both compounds are predicted to be metallic conductors as their density-of-states (DOS) are non-zero at the Fermi level. COHP bonding analysis coupled with Bader effective charge analysis suggest that the title compounds are polar intermetallic phases in which strong Pt-Al and Pd-Al covalent bonds are present, while a significant electron transfer from Sr atoms to the [Pt3Al2]δ- or [Pd2Al]δ- network is found.

  18. Theoretical investigation of the behavior of CuSe2O5 compound in high magnetic fields

    Science.gov (United States)

    Saghafi, Z.; Jahangiri, J.; Mahdavifar, S.; Hadipour, H.; Farjami Shayesteh, S.

    2016-01-01

    Based on the analytical and numerical approaches, we investigate thermodynamic properties of CuSe2O5 compound at high magnetic fields which is a candidate for the strong intra-chain interaction in quasi one-dimensional (1D) quantum magnets. Magnetic behavior of the system can be described by the 1D spin-1/2 XXZ model in the presence of the Dzyaloshinskii-Moriya (DM) interaction. Under these circumstances, there is one quantum critical field in this compound. Below the quantum critical field the spin chain system is in the gapless Luttinger liquid (LL) regime, whereas above it one observes a crossover to the gapped saturation magnetic phase. Indications on the thermodynamic curves confirm the occurrence of such a phase transition. The main characteristics of the LL phase are gapless and spin-spin correlation functions decay algebraic. The effects of zero-temperature quantum phase transition are observed even at rather high temperatures in comparison with the counterpart compounds. In addition, we calculate the Wilson ratio in the model. The Wilson ratio at a fixed temperature remains almost independent of the field in the LL region. In the vicinity of the quantum critical field, the Wilson ratio increases and exhibits anomalous enhancement.

  19. The theoretical investigation of solvent effects on the relative stability and 15N NMR shielding of antidepressant heterocyclic drug

    Science.gov (United States)

    Tahan, Arezoo; Khojandi, Mahya; Salari, Ali Akbar

    2016-01-01

    The density functional theory (DFT) and Tomasi's polarized continuum model (PCM) were used for the investigation of solvent polarity and its dielectric constant effects on the relative stability and NMR shielding tensors of antidepressant mirtazapine (MIR). The obtained results indicated that the relative stability in the polar solvents is higher than that in non-polar solvents and the most stable structure was observed in the water at the B3LYP/6-311++G ( d, p) level of theory. Also, natural bond orbital (NBO) interpretation demonstrated that by increase of solvent dielectric constant, negative charge on nitrogen atoms of heterocycles and resonance energy for LP(N10) → σ* and π* delocalization of the structure's azepine ring increase and the highest values of them were observed in water. On the other hand, NMR calculations showed that with an increase in negative charge of nitrogen atoms, isotropic chemical shielding (σiso) around them increase and nitrogen of piperazine ring (N19) has the highest values of negative charge and σiso among nitrogen atoms. NMR calculations also represented that direct solvent effect on nitrogen of pyridine ring (N15) is more than other nitrogens, while its effect on N19 is less than other ones. Based on NMR data and NBO interpretation, it can be deduced that with a decrease in the negative charge on nitrogen atoms, the intramolecular effects on them decrease, while direct solvent effect increases.

  20. Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms

    Directory of Open Access Journals (Sweden)

    Michael Mananghaya

    2012-01-01

    Full Text Available This study addresses the inherent difficulty in synthesizing single-walled carbon nanotubes (SWCNTs with uniform chirality and well-defined electronic properties through the introduction of dopants, topological defects, and intercalation of metals. Depending on the desired application, one can modify the electronic and magnetic properties of SWCNTs through an appropriate introduction of imperfections. This scheme broadens the application areas of SWCNTs. Under this motivation, we present our ongoing investigations of the following models: (i (10, 0 and (5, 5 SWCNT doped with nitrogen (CNxNT, (ii (10, 0 and (5, 5 SWCNT with pyridine-like defects (3NV-CNxNT, (iii (10, 0 SWCNT with porphyrine-like defects (4ND-CNxNT. Models (ii and (iii were chemically functionalized with 14 transition metals (TMs: Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Ag, Pt and Au. Using the spin-unrestricted density functional theory (DFT, stable configurations, deformations, formation and binding energies, the effects of the doping concentration of nitrogen, pyridine-like and porphyrine-like defects on the electronic properties were all examined. Results reveal that the electronic properties of SWCNTs show strong dependence on the concentration and configuration of nitrogen impurities, its defects, and the TMs adsorbed.

  1. A theoretical investigation of the effect of proliferation and adhesion on monoclonal conversion in the colonic crypt

    KAUST Repository

    Mirams, Gary R.

    2012-11-01

    The surface epithelium lining the intestinal tract renews itself rapidly by a coordinated programme of cell proliferation, migration and differentiation events that is initiated in the crypts of Lieberkühn. It is generally believed that colorectal cancer arises due to mutations that disrupt the normal cellular dynamics of the crypts. Using a spatially structured cell-based model of a colonic crypt, we investigate the likelihood that the progeny of a mutated cell will dominate, or be sloughed out of, a crypt. Our approach is to perform multiple simulations, varying the spatial location of the initial mutation, and the proliferative and adhesive properties of the mutant cells, to obtain statistical distributions for the probability of their domination. Our simulations lead us to make a number of predictions. The process of monoclonal conversion always occurs, and does not require that the cell which initially gave rise to the population remains in the crypt. Mutations occurring more than one to two cells from the base of the crypt are unlikely to become the dominant clone. The probability of a mutant clone persisting in the crypt is sensitive to dysregulation of adhesion. By comparing simulation results with those from a simple one-dimensional stochastic model of population dynamics at the base of the crypt, we infer that this sensitivity is due to direct competition between wild-type and mutant cells at the base of the crypt. We also predict that increases in the extent of the spatial domain in which the mutant cells proliferate can give rise to counter-intuitive, non-linear changes to the probability of their fixation, due to effects that cannot be captured in simpler models. © 2012 Elsevier Ltd.

  2. Site-preferential design of itinerant ferromagnetic borides: experimental and theoretical investigation of MRh6B3 (M = Fe, Co).

    Science.gov (United States)

    Misse, Patrick R N; Gillessen, Michael; Fokwa, Boniface P T

    2011-10-17

    Single-phase polycrystalline samples of the compounds MRh(6)B(3) (M = Fe, Co) as well as single crystals of CoRh(6)B(3) have been synthesized by arc-melting the elements under a purified argon atmosphere in a water-cooled copper crucible. The characterization of the new phases was achieved by using single-crystal and powder X-ray diffraction as well as EDX measurements. The two phases are isotypic and crystallize in the hexagonal Th(7)Fe(3) structure type (space group P6(3)mc, no. 186, Z = 2). In this structure, the magnetically active atoms (Fe, Co) are preferentially found on only one of the three available rhodium sites, and together with rhodium they build a three-dimensional network of interconnected (Rh/M)(3) triangles. Magnetic properties investigations show that both phases order ferromagnetically below Curie temperatures of 240 K (for FeRh(6)B(3)) and 150 K (for CoRh(6)B(3)). First-principles DFT calculations correctly reproduce not only the lattice parameters but also the ground state magnetic ordering in the two phases. These calculations also show that the long-range magnetic ordering in both phases occurs via indirect ferromagnetic coupling between the iron atoms mediated by rhodium. This magnetic structural model also predicts the saturation magnetizations to be 4.02 μ(B) for FeRh(6)B(3) (3.60 μ(B) found experimentally) and 2.75 μ(B) for CoRh(6)B(3). Furthermore, both phases are predicted to be metallic conductors as expected for these intermetallic borides. PMID:21905755

  3. Review: Applications of chromatography in forensic sciences

    Directory of Open Access Journals (Sweden)

    Manoj S. Charde

    2014-04-01

    Full Text Available This article reviews the use of different Chromatography techniques in the forensic science, Chromatographic technique is very sensitive and selective. Different types of chromatography techniques used were Liquid chromatography -mass spectrometry, Gas chromatography–mass spectrometry, Thin layer chromatography, HPTLC in investigating criminal cases of which chemical warfare’s, terrorist attacks, smugglers, drug abuse, alcoholics. This techniques are promising to detect even pictogram or very less, with selectivity and sensitivity.

  4. Experimental and theoretical investigations on the release and propagation of heavy gas; Experimentelle und theoretische Untersuchungen zur Schwergasfreisetzung und -ausbreitung

    Energy Technology Data Exchange (ETDEWEB)

    Rauchegger, Christian

    2013-06-01

    The hazardous potential of accidental heavy gas releases, especially those involving flammable and toxic gases, is widely known. In order to predict the area in which these gases are in hazardous concentrations, an estimation of the dispersion of these gases must be carried out. While the hazardous area for flammable heavy gases is determined by the lower explosion limit (ca. > 1 vol.%), the release of toxic heavy gases can result in a much larger hazardous area, as toxic gases, even in very low concentrations (ca. < 3000 ppm), have the potential to be highly damaging. The VDI guideline 3783, which is considered as state-of-the-art in Germany, can be used to estimate the dispersion of heavy gases. However, VDI 3783 gives no method for the prediction of the height and width of a heavy gas cloud, which are both required for quantitative risk analysis as well as for a possible coupling of a Lagrangian particle model with the VDI 3783 heavy gas dispersion model. Therefore, further calculation methods were used to describe these dimensions and were evaluated against, experimental studies of the length, width and height of the heavy and neutral gas field. The influence of the source height on the heavy gas dispersion was also investigated. It was found that elevating the source leads to a reduction of the length of the heavy gas area. Once the source reaches a critical height, a heavy gas area at ground level no longer exists. Therefore, for release heights above the critical height, heavy gas dispersion effects can be neglected and the calculation of the heavy gas area according to VDI 3783 part 2 is therefore no longer necessary. The release of heavy gases can occur from a process plant as well as from a standard gas bottle. For the release of heavy gases from standard gas bottles, a mathematical model has been developed to predict the time-dependent mass flow. This model takes into account the time-dependent temperature distribution of the bottle wall, and contains a

  5. Influence of Nonpolar Substances on the Extraction Efficiency of Six Alkaloids in Zoagumhwan Investigated by Ultra Performance Liquid Chromatography and Photodiode Array Detection

    Directory of Open Access Journals (Sweden)

    Shijing Liu

    2012-11-01

    Full Text Available A reverse phase ultra performance liquid chromatography and photodiode array (UPLC-PDA detection method was established for the determination of six alkaloids in Zoagumhwan (ZGW, and further for investigating the influence of nonpolar substances on the extraction efficiency of these alkaloids. The method was based on a BEH C18 (50 mm × 2.1 mm, 1.7 μm column and mobile phase of aqueous phosphoric acid and acetonitrile including 0.05% buffer solution under gradient elution. ZGW samples of ZGW I, II, III and IV were obtained and prepared by pre-processing the crude materials of Coptidis rhizoma and Evodiae fructus using four technologies, namely direct water decoction, removal of nonpolar substances in Evodiae fructus by supercritical fluid extraction (SFE, removal of nonpolar substances in ZGW by SFE and removal of nonpolar substances in ZGW by steam distillation. The developed and validated UPLC-PDA method was precise, accurate and sensitive enough based on the facts that the six alkaloids showed good regression (r > 0.9998, the limit of detections and quantifications for six alkaloids were less than 28.8 and 94.5 ng/mL, respectively, and the recovery was in the range of 98.56%–103.24%. The sequence of the total contents of six alkaloids in these samples was ZGW II > ZGW IV > ZGW III > ZGW I. ZGW II, in which nonpolar substances, including essential oils, were firstly removed from Evodiae fructus by SFE, had the highest content of the total alkaloids, indicating that extraction efficiency of the total alkaloids could be remarkably increased after Evodiae fructus being extracted by SFE.

  6. Theoretical Investigation on Internal Leakage and Its Effect on the Efficiency of Fluid Switcher-Energy Recovery Device for Reverse Osmosis Desalting Plant

    Institute of Scientific and Technical Information of China (English)

    乞炳蔚; 王越; 王照成; 张燕平; 徐世昌; 王世昌

    2013-01-01

    This work is focused on the theoretical investigation of internal leakage of a newly developed pi-lot-scale fluid switcher-energy recovery device (FS-ERD) for reverse osmosis (RO) system. For the purpose of in-creasing FS-ERD efficiency and reducing the operating cost of RO, it is required to control the internal leakage in a low level. In this work, the internal leakage rates at different leakage gaps and retentate brine pressures are investi-gated by computational fluid dynamics (CFD) method and validating experiments. It is found that the internal leak-age has a linear relationship with the retentate brine pressure and a polynomial relationship with the scale of leakage gap. The results of the present work imply that low internal leakage and high retentate brine pressure bring benefits to achieve high FS-ERD efficiency.

  7. A joint experimental and theoretical investigation of kinetics and mechanistic study in a synthesis reaction between triphenylphosphine and dialkyl acetylenedicarboxylates in the presence of benzhydrazide.

    Science.gov (United States)

    Kazemian, Mohammad Amin; Habibi-Khorassani, Sayyed Mostafa; Ebrahimi, Ali; Maghsoodlou, Malek Taher; Jahani, Peyman Mohammadzadeh; Ghahramaninezhad, Mahbobeh

    2012-12-01

    Stable crystalline phosphorus ylides were obtained in excellent yields from the 1:1:1 addition reaction between triphenylphosphine (TPP) and dialkyl acetylenedicarboxylates, in the presence of NH-acids, such as benzhydrazide. To determine the kinetic parameters of the reactions, they were monitored by UV spectrophotometery. The second order fits were automatically drawn and the values of the second order rate constant (k(2)) were calculated using standard equations within the program. At the temperature range studied the dependence of the second order rate constant (Ln k(2)) on reciprocal temperature was compatible with Arrhenius equation. This provided the relevant plots to calculate the activation energy of all reactions. Furthermore, useful information were obtained from studies of the effect of solvent, structure of reactants (different alkyl groups within the dialkyl acetylenedicarboxylates) and also concentration of reactants on the rate of reactions. On the basis of experimental data the proposed mechanism was confirmed according to the obtained results and a steady state approximation and the first step (k(2)) and third (k(3)) steps of the reactions were recognized as the rate determining steps, respectively. In addition, three speculative proposed mechanisms were theoretically investigated using quantum mechanical calculation. The results, arising from the second and third speculative mechanisms, were far from the experimental data. Nevertheless, there was a good agreement between the theoretical kinetic data, emerge from the first speculative mechanism, and experimental kinetic data of proposed mechanism. PMID:22752542

  8. Theoretical Investigation into Electronic Structures and Charge Transfer Properties of π-Conjugated System with Different Combinations of Thiophene and Vinyl/Butadiene

    Institute of Scientific and Technical Information of China (English)

    赵春梅; 李春荣; 马妍; 赵蔡斌; 王文亮

    2012-01-01

    A series of combinations of thiophene and vinyl/butadiene were investigated by ab initio and DFT methods to explore their electronic structures and charge transfer properties. The results show that increasing thiophene ring and vinyl number is a rational strategy to raise the HOMO energy levels and lower the LUMO energy levels. Mov- ing the vinyl from the periphery to the core has the slight effect on the HOMO and LUMO energy levels. Further- more, replacing the middle vinyl and end-capped vinyl of 3b (T5V4) with the butadiene can lower LUMO energy levels and then facilitate the electron injection. Above all, the close hole and electron reorganization energies (2h and λ-e) are observed from these compounds. However, the λes are smaller than their respective λhs in some com- pounds, which is relatively rare in organic materials. Especially, the promising ambipolar material 3c (T5B4) is recommended theoretically for possessing the equivalent minimum Ah (0.24 eV) and 2e (0.24 eV). The absorption wavelengths exhibit red shifts with the increasing of the thiophene ring and the vinyl number under the same con- figuration, which correspond to the reverse order of AEH_L and Eg. The linear relationships are found between experimental lowest singlet excited energies (Eexp) with theoretical values AEH-L and Eg.

  9. Reactivity Differences between [alpha, beta]-Unsaturated Carbonyls and Hydrazones Investigated by Experimental and Theoretical Electron Density and Electron Localizability Analyses

    Energy Technology Data Exchange (ETDEWEB)

    Grabowsky, Simon; Weber, Manuela; Jayatilaka, Dylan; Chen, Yu-Sheng; Grabowski, Matthias T.; Brehme, Rainer; Hesse, Malte; Schirmeister, Tanja; Luger, Peter (UWA); (Wurzburg); (UC); (Berlin)

    2012-10-11

    It is still a challenge to predict a compound's reactivity from its ground-state electronic nature although Bader-type topological analyses of the electron density (ED) and electron localizability indicator (ELI) give detailed and useful information on electron concentration and electron-pair localization, respectively. Both ED and ELI can be obtained from theoretical calculations as well as high-resolution X-ray diffraction experiments. Besides ED and ELI descriptors, the delocalization index is used here; it is likewise derived from theoretical calculations as well as from experimental X-ray results, but in the latter case, demonstrated here for the first time. We investigate {alpha},{beta}-unsaturated carbonyl and hydrazone compounds because resonance exhibited by these compounds in the electronic ground-state determines their reactive behavior. The degree of resonance as well as the reactivity contrast are quantified with the electronic descriptors. Moreover, competitive mesomeric substituent effects are studied using the two biologically important compounds acrolein and acrylamide. The reactivity differences predicted from the analyses are in line with the known reactivity of these compounds in organic synthesis. Hence, the capability of the ED and ELI for rationalizing and predicting different and competing substituent effects with respect to reactivity is demonstrated.

  10. Theoretical investigation of the electronic structure, optical, elastic and thermodynamics properties of a newly binary boron nitride (T-B3N3)

    Science.gov (United States)

    Zhao, Shibo; Long, Jianping

    2015-02-01

    The ultrasoft pseudopotential planewave (UPPW) within density functional theory (DFT) has been used to investigate the electronic structure, optical, elastic and thermodynamics properties of newly binary boron nitride (T-B3N3). The calculated lattice parameters are in good agreement with previous theoretical results and deviated are less than 0.4%. The electronic structure showed that the T-B3N3 is metallic, and the optical spectra exhibit a noticeable anisotropy. The static dielectric constants, optical permittivity constants and the elastic properties are calculated. From our results, we observe that T-B3N3 is mechanically unstable and ductile. The entropy, enthalpy, free energy, heat capacity and Debye temperature of T-B3N3 was obtained. Up to now, there are no available experimental data about those properties. The results obtained in the present paper could provide important reference data for future studies.

  11. Theoretical investigations on the molecular structure, vibrational spectra, HOMO-LUMO and NBO analysis of 5-chloro-2-((4-chlorophenoxy)methyl)benzimidazole

    Science.gov (United States)

    Mary, Y. Shyma; Jojo, P. J.; Panicker, C. Yohannan; Van Alsenoy, Christian; Ataei, Sanaz; Yildiz, Ilkay

    2014-03-01

    The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 5-chloro-2-((4-chlorophenoxy)methyl)benzimidazole have been investigated experimentally and theoretically using Gaussian09 software package. The energy and oscillator strength calculated by time dependent density functional theory results almost compliments with experimental findings. Gauge-including atomic orbital 1H NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. Molecular electrostatic potential was performed by the DFT method and the infrared intensities and Raman activities are reported. Mulliken's net charges have been calculated and compared with the atomic natural charges. Fist hyperpolarizability is calculated in order to find its role in non-linear optics.

  12. Investigation of amino acid δ 13C signatures in bone collagen to reconstruct human palaeodiets using liquid chromatography-isotope ratio mass spectrometry

    Science.gov (United States)

    Choy, Kyungcheol; Smith, Colin I.; Fuller, Benjamin T.; Richards, Michael P.

    2010-11-01

    This research presents the individual amino acid δ 13C values in bone collagen of humans ( n = 9) and animals ( n = 27) from two prehistoric shell midden sites in Korea. We obtained complete baseline separation of 16 of the 18 amino acids found in bone collagen by using liquid chromatography-isotope ratio mass spectrometry (LC-IRMS). The isotopic results reveal that the humans and animals in the two sites had similar patterns in essential amino acids (EAAs) and non-essential amino acids (NEAAs). The EAA and NEAA δ 13C values in humans are intermediate between those in marine and terrestrial animals. However, the threonine δ 13C values in humans and animals measured in this study are more highly enriched than those of other amino acids. At both sites, all amino acids in marine animals are 13C-enriched relative to those of the terrestrial animals. The isotopic evidence suggests that the Tongsamdong human had EAAs and NEAAs from marine food resources, while the Nukdo humans mainly had EAAs from terrestrial food resources but obtained NEAAs from both terrestrial and marine resources. The δ 13C isotopic differences in amino acids between marine and terrestrial animals were the largest for glycine (NEAA) and histidine (EAA) and the smallest for tyrosine (NEAA) and phenylalanine (EAA). In addition, threonine among the EAAs also had a large difference (˜8‰) in δ 13C values between marine and terrestrial animals, and has the potential to be used as an isotopic marker in palaeodietary studies. Threonine δ 13C values were used in conjunction with the established Δ 13C Glycine-phenylalanine values and produced three distinct dietary groups (terrestrial, omnivorous, and marine). In addition, threonine δ 13C values and Δ 13C Serine-phenylalanine values were discovered to separate between two dietary groups (terrestrial vs. marine), and these δ 13C values may provide a potential new indicator for investigating the distinction between marine and terrestrial protein

  13. Theoretical and experimental investigations on the optimal match between compressor and cold finger of the Stirling-type pulse tube cryocooler

    Science.gov (United States)

    Dang, Haizheng; Tan, Jun; Zhang, Lei

    2016-06-01

    The match between the pulse tube cold finger (PTCF) and the linear compressor of the Stirling-type pulse tube cryocooler plays a vital role in optimizing the compressor efficiency and in improving the PTCF cooling performance as well. In this paper, the interaction of them has been analyzed in a detailed way to reveal the match mechanism, and systematic investigations on the two-way matching have been conducted. The design method of the PTCF to achieve the optimal matching for the given compressor and the counterpart design method of the compressor to achieve the optimal matching for the given PTCF are put forward. Specific experiments are then carried out to verify the conducted theoretical analyses and modeling. For a given linear compressor, a new in-line PTCF which seeks to achieve the optimal match is simulated, designed and tested. And for a given coaxial PTCF, a new dual-opposed moving-coil linear compressor is also developed to match with it. The simulated and experimental results are compared, and fairly good agreements are found between them in both cases. The matched in-line cooler with the newly-designed PTCF has capacities of 4-11.84 W at 80 K with higher than 17% of Carnot efficiency and the mean motor efficiency of 81.5%, and the matched coaxial cooler with the new-designed compressor can provide 2-5.5 W at 60 K with higher than 9.6% of Carnot efficiency and the mean motor efficiency of 83%, which verify the validity of the theoretical investigations on the optimal match and the proposed design methods.

  14. Theoretical investigations on improving performance of cooling systems for fuel cell vehicles; Theoretische Untersuchungen zur Kuehlleistungssteigerung durch innovative Kuehlsysteme fuer Brennstoffzellen-Elektrofahrzeuge

    Energy Technology Data Exchange (ETDEWEB)

    Reichler, Mark

    2008-04-01

    In this work theoretical investigations are carried out for cooling systems, which are used in fuel cell vehicles. This work focuses mainly on the capability of increasing the heat rejection rate by using new alternative cooling systems and by improving the conventional cooling system. Fuel cell vehicles have a higher demand of heat rejection to the ambient than comparable vehicles with combustion engine. The performance of conventional liquid cooling systems, especially at high loads and high ambient temperatures, is often not sufficient anymore. Hence, cooling systems with improved performance are necessary for fuel cell vehicles. The investigations in this work are based on DaimlerChrysler's ''A-Class'' having a PEM-Fuel Cell system integrated. Specific computational models are developed for radiators and condensers to evaluate the performance of different cooling concepts. The models are validated with experimental data. Based on an intensive investigation in the open literature the state of the art of cooling systems for fuel cell vehicles is depicted. Furthermore new cooling concepts as an alternative to the liquid cooling system are presented. The method of cooling the fuel cell by using two-phase transition shows the greatest capability to increase the cooling performance. Hence, this concept is investigated in detail. Two different concepts with three different refrigerants (R113, R245fa und R236fa) are analyzed. Cooling performance of this concept shows improvement of 18.2 up to 32.6 % compared to the conventional liquid cooling system. Thus, a two phase cooling system represents an alternative cooling system for fuel cell vehicles, which should be closer investigated by experiments. (orig.)

  15. Phenolic Compounds of Pinus brutia Ten.: Chemical Investigation and Quantitative Analysis Using an Ultra-Performance Liquid Chromatography Tandem Mass Spectrometry with Electrospray Ionization Source

    OpenAIRE

    İbrahim Kıvrak; Şeyda Kıvrak; Mansur Harmandar; Yunus Çetintaş

    2013-01-01

    In this study, phenolic content of Pinus brutia ’s bark was examined using an ultra-performance liquid chromatography tandem mass spectrometry with electrospray ionization source (UPLC-ESI-MS/MS) working in multiple reaction monitoring mode. U ltrasonic extraction method with 50% ethanol solution was used for the extraction of bark. The bark of Pinus brutia consisted of 15 compounds: gallic acid, gentisic acid, protocatechuic acid, 4-hydroxy benzoic acid, catechin hydrate, vanillic acid, caff...

  16. Investigation of Physico-Chemical Properties of Taribani (Georgia) Straight-Run Gasoline by the Method of Gas-Liquid Chromatography

    International Nuclear Information System (INIS)

    The straight-run gasoline fraction (boiling range _ IBP-220℃) of Taribani oil (East Georgia) has been studied on modern instrumental level. The main physico-chemical characteristics (group hydrocarbon composition, density, average molecular weight, vapour pressure, research octane number, etc) are ascertained. The fraction composition of straight-run gasoline (with the accuracy of 1 wt. %) is determined by the method of gas-liquid chromatography. (authors)

  17. Chemical Investigation of Saponins in Different Parts of Panax notoginseng by Pressurized Liquid Extraction and Liquid Chromatography-Electrospray Ionization-Tandem Mass Spectrometry

    OpenAIRE

    Si-Jia Hong; Peng Li; Yi-Tao Wang; Shao-Ping Li; Qing-Wen Zhang; Jian-Bo Wan

    2012-01-01

    A pressurized liquid extraction (PLE) and high performance liquid chromatography-electrospray ionization tandem mass spectrometry (HPLC-ESI-MS/MS) method was developed for the qualitative determination of saponins in different parts of P. notoginseng, including rhizome, root, fibre root, seed, stem, leaf and flower. The samples were extracted using PLE. The analysis was achieved on a Zorbax SB-C18 column with gradient elution of acetonitrile and 8 mM aqueous ammonium acet...

  18. Removal of halogenated emerging contaminants from water by nitrogen-doped graphene decorated with palladium nanoparticles: Experimental investigation and theoretical analysis.

    Science.gov (United States)

    Li, Lei; Gong, Li; Wang, Yi-Xuan; Liu, Qi; Zhang, Jie; Mu, Yang; Yu, Han-Qing

    2016-07-01

    The removal performance and mechanisms of halogenated emerging contaminants from water by palladium decorated nitrogen-doped graphene (Pd/NG) were investigated in this study. For comparison, three catalysts of Pd/NG, palladium decorated graphene (Pd/G) and commercial Pd/C were initially explored to degrade tetrabromobisphenol A (TBBPA). After that, the influence of various environmental parameters on TBBPA removal by the Pd/NG catalyst was evaluated. Moreover, both Langmuir-Hinshelwood model and density functional theory (DFT) were adopted to theoretically elucidate the adsorption and the activation of TBBPA on the catalyst. The results show that the apparent rate constant of TBBPA dehalogenation was increased by 26.7% and 39.0% in the presence of the Pd/NG catalyst compared to the Pd/G and Pd/C ones. Higher temperature, catalyst dosage and alkaline conditions resulted in the enhancement of TBBPA dehalogenation by the Pd/NG catalyst, while humic acid in the solution had a negatively effect on the transformation of TBBPA. The corresponding rate constant value exhibited a 2.1- and 1.8-fold increase with the rise of temperature from 298 to 328 K and initial pH from 6.5 to 9.0, respectively. On the contrary, the rate constant was decreased by 78.9% in the presence of 15 mg L(-1) humic acid. Theoretical analysis revealed that both adsorption and activation processes of TBBPA on the Pd/NG catalyst were enhanced through the N doping into graphene framework. PMID:27107141

  19. Empirical and theoretical investigation of the noise performance of indirect detection, active matrix flat-panel imagers (AMFPIs) for diagnostic radiology.

    Science.gov (United States)

    Siewerdsen, J H; Antonuk, L E; el-Mohri, Y; Yorkston, J; Huang, W; Boudry, J M; Cunningham, I A

    1997-01-01

    Noise properties of active matrix, flat-panel imagers under conditions relevant to diagnostic radiology are investigated. These studies focus on imagers based upon arrays with pixels incorporating a discrete photodiode coupled to a thin-film transistor, both fabricated from hydrogenated amorphous silicon. These optically sensitive arrays are operated with an overlying x-ray converter to allow indirect detection of incident x rays. External electronics, including gate driver circuits and preamplification circuits, are also required to operate the arrays. A theoretical model describing the signal and noise transfer properties of the imagers under conditions relevant to diagnostic radiography, fluoroscopy, and mammography is developed. This frequency-dependent model is based upon a cascaded systems analysis wherein the imager is conceptually divided into a series of stages having intrinsic gain and spreading properties. Predictions from the model are compared with x-ray sensitivity and noise measurements obtained from individual pixels from an imager with a pixel format of 1536 x 1920 pixels at a pixel pitch of 127 microns. The model is shown to be in excellent agreement with measurements obtained with diagnostic x rays using various phosphor screens. The model is used to explore the potential performance of existing and hypothetical imagers for application in radiography, fluoroscopy, and mammography as a function of exposure, additive noise, and fill factor. These theoretical predictions suggest that imagers of this general design incorporating a CsI: Tl intensifying screen can be optimized to provide detective quantum efficiency (DQE) superior to existing screen-film and storage phosphor systems for general radiography and mammography. For fluoroscopy, the model predicts that with further optimization of a-Si:H imagers, DQE performance approaching that of the best x-ray image intensifier systems may be possible. The results of this analysis suggest strategies for

  20. Amorphous Solid Simulation and Trial Fabrication of the Organic Field-Effect Transistor of Tetrathienonaphthalenes Prepared by Using Microflow Photochemical Reactions: A Theoretical Calculation-Inspired Investigation.

    Science.gov (United States)

    Yamamoto, Atsushi; Matsui, Yasunori; Asada, Toshio; Kumeda, Motoki; Takagi, Kenichiro; Suenaga, Yu; Nagae, Kunihiko; Ohta, Eisuke; Sato, Hiroyasu; Koseki, Shiro; Naito, Hiroyoshi; Ikeda, Hiroshi

    2016-04-15

    The p-type organic semiconductor (OSC) material tetrathieno[2,3-a:3',2'-c:2″,3″-f:3‴,2‴-h]naphthalene (2TTN) and its alkyl-substituted derivatives C(n)-2TTNs (n = 6, 8, and 10) have been developed based on the results of theoretical calculation-inspired investigation. A hole mobility for amorphous C(n)-2TTNs (10(-2)-10(-3) cm(2) V(-1) s(-1)) was accurately predicted by using a novel statistical method in which the geometric mean of the mobilities for many individual small molecular flocks in an amorphous solid was obtained by using molecular mechanical molecular dynamics simulations and quantum chemical calculations. The simulation also suggests that upon increasing the length of alkyl chains in C(n)-2TTNs the mobilities become smaller as a consequence of a decrease in transfer integral values. C(n)-2TTNs are synthesized in a microflow reactor through photoreactions of the corresponding precursors. C(n)-2TTNs are then utilized in the fabrication of organic field-effect transistors (OFETs). Although spin-coated thin films of C(n)-2TTNs are crystalline, the hole mobilities (10(-2)-10(-3) cm(2) V(-1) s(-1)) of trial OFETs decrease upon elongation of the alkyl chains. This finding parallels the results of theoretical simulation. The simulation method for amorphous solids developed in this effort should become a useful tool in studies aimed at designing new OSC materials. PMID:27010327

  1. Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+

    International Nuclear Information System (INIS)

    Theoretical predictions show that depending on the populations of the Fe 3dxy, 3dxz, and 3dyz orbitals two possible quintet states can exist for the high-spin state of the photoswitchable model system [Fe(terpy)2]2+. The differences in the structure and molecular properties of these 5B2 and 5E quintets are very small and pose a substantial challenge for experiments to resolve them. Yet for a better understanding of the physics of this system, which can lead to the design of novel molecules with enhanced photoswitching performance, it is vital to determine which high-spin state is reached in the transitions that follow the light excitation. The quintet state can be prepared with a short laser pulse and can be studied with cutting-edge time-resolved X-ray techniques. Here we report on the application of an extended set of X-ray spectroscopy and scattering techniques applied to investigate the quintet state of [Fe(terpy)2]2+ 80 ps after light excitation. High-quality X-ray absorption, nonresonant emission, and resonant emission spectra as well as X-ray diffuse scattering data clearly reflect the formation of the high-spin state of the [Fe(terpy)2]2+ molecule; moreover, extended X-ray absorption fine structure spectroscopy resolves the Fe-ligand bond-length variations with unprecedented bond-length accuracy in time-resolved experiments. With ab initio calculations we determine why, in contrast to most related systems, one configurational mode is insufficient for the description of the low-spin (LS)-high-spin (HS) transition. We identify the electronic structure origin of the differences between the two possible quintet modes, and finally, we unambiguously identify the formed quintet state as 5E, in agreement with our theoretical expectations

  2. Removal of halogenated emerging contaminants from water by nitrogen-doped graphene decorated with palladium nanoparticles: Experimental investigation and theoretical analysis.

    Science.gov (United States)

    Li, Lei; Gong, Li; Wang, Yi-Xuan; Liu, Qi; Zhang, Jie; Mu, Yang; Yu, Han-Qing

    2016-07-01

    The removal performance and mechanisms of halogenated emerging contaminants from water by palladium decorated nitrogen-doped graphene (Pd/NG) were investigated in this study. For comparison, three catalysts of Pd/NG, palladium decorated graphene (Pd/G) and commercial Pd/C were initially explored to degrade tetrabromobisphenol A (TBBPA). After that, the influence of various environmental parameters on TBBPA removal by the Pd/NG catalyst was evaluated. Moreover, both Langmuir-Hinshelwood model and density functional theory (DFT) were adopted to theoretically elucidate the adsorption and the activation of TBBPA on the catalyst. The results show that the apparent rate constant of TBBPA dehalogenation was increased by 26.7% and 39.0% in the presence of the Pd/NG catalyst compared to the Pd/G and Pd/C ones. Higher temperature, catalyst dosage and alkaline conditions resulted in the enhancement of TBBPA dehalogenation by the Pd/NG catalyst, while humic acid in the solution had a negatively effect on the transformation of TBBPA. The corresponding rate constant value exhibited a 2.1- and 1.8-fold increase with the rise of temperature from 298 to 328 K and initial pH from 6.5 to 9.0, respectively. On the contrary, the rate constant was decreased by 78.9% in the presence of 15 mg L(-1) humic acid. Theoretical analysis revealed that both adsorption and activation processes of TBBPA on the Pd/NG catalyst were enhanced through the N doping into graphene framework.

  3. Experimental and theoretical investigations on the transmission of sound through single and double plates in air and helium at pressures up to 50 bars

    International Nuclear Information System (INIS)

    The thermal insulation in hot gas ducts of High Temperature Reactors (HTR) is subjected to dynamic loads due to pressure fluctuations. These fluctuations which are caused by turbomachines or by turbulent pipe flow may cause mechanical failures. To find out the transmission of sound energy through the structure of the insulation it is necessary to make investigations at pressures up to 50 bars with He. The first part deals with the radiation of sound by blowers and the propagation of sound in circular tubes. As an approximation to on insulation the transmission of sound through single and a double plate is calculated. Bases of the calculations are kown methods of room acoustics and Statistical Energy Analysis (SEA) derived for conditions at ambient pressure. The transmission of sound through single and double plates was investigated in a tube at pressures up to 50 bars with air and He. The results of these experiments were compared with the theoretical predictions. Especially at higher frequencies the agreement between theory and experimental results are good. The main parameter influencing sound transmission is the wave resistance. (orig./HP)

  4. Mass transfer mechanism in chiral reversed phase liquid chromatography.

    Science.gov (United States)

    Gritti, Fabrice; Guiochon, Georges

    2014-03-01

    The mechanism of mass transfer in chiral chromatography was investigated using an experimental protocol already applied in RPLC and HILIC chromatography. The different contributions to the reduced height equivalent to a theoretical plate (HETP) include the longitudinal diffusion HETP term, the solid-liquid mass transfer resistance HETP term, the short-range eddy dispersion HETP term, and the long-range eddy dispersion HETP term. Their accurate measurement permits the determination of the adsorption rate constant kads of trans-stilbene enantiomers on a column packed with Lux 5 μm Cellulose-1 particles. The experimental results demonstrate that the number of adsorption-desorption steps per unit time of chiral compounds on polysaccharide-based chiral stationary phases is four orders of magnitude smaller than that of achiral compounds.

  5. Theoretical investigations on the defect structures and spin Hamiltonian parameters for various orthorhombic Rh2+ centres in KTiOPO4 and KTiOAsO4

    Science.gov (United States)

    Ding, Chang-Chun; Wu, Shao-Yi; Zhang, Li-Juan; Li, Guo-Liang; Zhang, Zhi-Hong

    2015-12-01

    The defect structures and spin Hamiltonian parameters (SHPs) for three Rh2+ centres (denoted C1 in KTiOAsO4 and C2 and C3 in KTiOPO4) are theoretically investigated by utilising the perturbation formulae for a 4d7 ion under orthorhombically (D2h) elongated octahedra. The defect structures are characterized by the axial elongation ratios of 4.91%, 4.93% and 4.90% along the Z axis and the planar bond length variation ratios of 0.05%, 0.01% and 0.04% for centres C1, C2 and C3, respectively, owing to the Jahn-Teller effect. The nearly identical moderate axial elongation ratios and the slightly different tiny planar bond length variation ratios may suitably account for the comparable moderate axial g anisotropies ∆g (≈0.6087, 0.6124 and 0.6067) and the slightly dissimilar tiny perpendicular g anisotropies δg (≈0.0649, 0.0097 and 0.0509) of the three centres, respectively. All centres demonstrate similar strong crystal-field interactions and moderate covalence arising from the comparable short impurity-ligand distances.

  6. A theoretical investigation of the influence of gold nanosphere size on the decay and energy transfer rates and efficiencies of quantum emitters

    Energy Technology Data Exchange (ETDEWEB)

    Marocico, Cristian A.; Zhang, Xia; Bradley, A. Louise, E-mail: bradlel@tcd.ie [Semiconductor Photonics Group, School of Physics and CRANN, Trinity College Dublin, College Green, Dublin 2 (Ireland)

    2016-01-14

    We present in this contribution a comprehensive investigation of the effect of the size of gold nanospheres on the decay and energy transfer rates of quantum systems placed close to these nanospheres. These phenomena have been investigated before, theoretically and experimentally, but no comprehensive study of the influence of the nanoparticle size on important dependences of the decay and energy transfer rates, such as the dependence on the donor-acceptor spectral overlap and the relative positions of the donor, acceptor, and nanoparticle, exists. As such, different accounts of the energy transfer mechanism have been presented in the literature. We perform an investigation of the energy transfer mechanisms between emitters and gold nanospheres and between donor-acceptor pairs in the presence of the gold nanospheres using a Green’s tensor formalism, experimentally verified in our lab. We find that the energy transfer rate to small nanospheres is greatly enhanced, leading to a strong quenching of the emission of the emitter. When the nanosphere size is increased, it acts as an antenna, increasing the emission of the emitter. We also investigate the emission wavelength and intrinsic quantum yield dependence of the energy transfer to the nanosphere. As evidenced from the literature, the energy transfer process between the quantum system and the nanosphere can have a complicated distance dependence, with a r{sup −6} regime, characteristic of the Förster energy transfer mechanism, but also exhibiting other distance dependences. In the case of a donor-acceptor pair of quantum systems in the presence of a gold nanosphere, when the donor couples strongly to the nanosphere, acting as an enhanced dipole; the donor-acceptor energy transfer rate then follows a Förster trend, with an increased Förster radius. The coupling of the acceptor to the nanosphere has a different distance dependence. The angular dependence of the energy transfer efficiency between donor and

  7. A theoretical investigation of the influence of gold nanosphere size on the decay and energy transfer rates and efficiencies of quantum emitters

    International Nuclear Information System (INIS)

    We present in this contribution a comprehensive investigation of the effect of the size of gold nanospheres on the decay and energy transfer rates of quantum systems placed close to these nanospheres. These phenomena have been investigated before, theoretically and experimentally, but no comprehensive study of the influence of the nanoparticle size on important dependences of the decay and energy transfer rates, such as the dependence on the donor-acceptor spectral overlap and the relative positions of the donor, acceptor, and nanoparticle, exists. As such, different accounts of the energy transfer mechanism have been presented in the literature. We perform an investigation of the energy transfer mechanisms between emitters and gold nanospheres and between donor-acceptor pairs in the presence of the gold nanospheres using a Green’s tensor formalism, experimentally verified in our lab. We find that the energy transfer rate to small nanospheres is greatly enhanced, leading to a strong quenching of the emission of the emitter. When the nanosphere size is increased, it acts as an antenna, increasing the emission of the emitter. We also investigate the emission wavelength and intrinsic quantum yield dependence of the energy transfer to the nanosphere. As evidenced from the literature, the energy transfer process between the quantum system and the nanosphere can have a complicated distance dependence, with a r−6 regime, characteristic of the Förster energy transfer mechanism, but also exhibiting other distance dependences. In the case of a donor-acceptor pair of quantum systems in the presence of a gold nanosphere, when the donor couples strongly to the nanosphere, acting as an enhanced dipole; the donor-acceptor energy transfer rate then follows a Förster trend, with an increased Förster radius. The coupling of the acceptor to the nanosphere has a different distance dependence. The angular dependence of the energy transfer efficiency between donor and acceptor

  8. An Experimental and Theoretical Investigation on Pentacoordinated Cobalt(III) Complexes with an Intermediate S=1 Spin State: How Halide Ligands Affect their Magnetic Anisotropy.

    Science.gov (United States)

    Brazzolotto, Deborah; Gennari, Marcello; Yu, Shengying; Pécaut, Jacques; Rouzières, Mathieu; Clérac, Rodolphe; Orio, Maylis; Duboc, Carole

    2016-01-18

    Understanding the factors that control the magnitude and symmetry of magnetic anisotropy should facilitate the rational design of mononuclear metal complexes in the quest for single-molecule magnets (SMMs), based on a single metal ion, with high blocking temperatures and large energy barriers. The best strategy is to define magnetostructural correlations through the investigation of a series of metal complexes. It has been demonstrated that the main contribution to the magnetic anisotropy arises from the spin-orbit coupling (SOC) effect in metal-ion-based systems, so current studies focus particularly on the use of both ligands and metal ions possessing a large SOC. In this context, we report a unique series of halide Co(III) complexes, [CoL(X)], with X=Cl, Br, I (CoX) and L=2,2'-(2,2'-bipyridine-6,6'-diyl)bis(1,1-diphenylethanethiolate), which possess a rare intermediate S=1 spin ground state. The S=1 Co(III) complexes are attractive species because they possess a remarkably large axial zero-field splitting (defined by D from the following Hamiltonian: H=DSz (2) ), as well as the halide ligands inducing large SOC constants. The single-crystal X-ray structures reveal that the CoBr and CoI complexes are isostructural with the previously described CoCl complex. Their coordination sphere displays a distorted pentacoordinated square pyramidal geometry, with the halide located in the Co(III) axial position. Large positive D values of 35, 26, and 18 cm(-1) are found for CoCl, CoBr, and CoI, respectively, through analysis of the magnetic susceptibility data as a function of temperature. To rationalize this trend, theoretical calculations based on both density functional theory (DFT) and complete active space self-consistent field (CASSCF) methods are performed successfully. Both the sign and magnitude of D are predicted remarkably well by these theoretical approaches. The DFT calculations also show that the resulting D values originate from a balance of several

  9. Instrumentation: Ion Chromatography.

    Science.gov (United States)

    Fritz, James S.

    1987-01-01

    Discusses the importance of ion chromatography in separating and measuring anions. The principles of ion exchange are presented, along with some applications of ion chromatography in industry. Ion chromatography systems are described, as well as ion pair and ion exclusion chromatography, column packings, detectors, and programming. (TW)

  10. Investigation of the response of wood-rotting fungi to copper stress by size-exclusion chromatography and capillary zone electrophoresis with ICP MS detection

    Energy Technology Data Exchange (ETDEWEB)

    Vacchina, V.; Szpunar, J. [Group of Bio-inorganic Analytical Chemistry, CNRS UMR 5034, Pau (France); Baldrian, P.; Gabriel, J. [Laboratory of the Biochemistry of the Wood-Rotting Fungi, Institute of Microbiology ASCR, Prague (Czech Republic)

    2002-02-01

    A method based on the coupling of size-exclusion chromatography (SEC) with inductively coupled plasma mass spectrometry (ICP MS) was developed for screening the changes in the bioligand composition of wood-rotting fungi as a function of their exposure to copper stress. Strains of four different species of wood-rotting fungi: Phanerochaete chrysosporium, Schizophyllum commune, Daedalea quercina and Pleurotus ostreatus were examined. Only one, namely Ph. chrysosporium, showed any significant difference in terms of the fingerprint of Cu-binding ligands between control and exposed cells which suggest trapping of Cu(II) by cell walls as the only resistance mechanisms. In the case of Ph. chrysosporium the bioinduction of a new Cu-binding ligand was demonstrated. The presence of a new compound in the SE chromatographic fraction of interest was confirmed by CZE-ICP MS. Attempts to identify the new compound by electrospray MS/MS failed because of insufficient sensitivity. (orig.)

  11. Phenolic Compounds of Pinus brutia Ten.: Chemical Investigation and Quantitative Analysis Using an Ultra-Performance Liquid Chromatography Tandem Mass Spectrometry with Electrospray Ionization Source

    Directory of Open Access Journals (Sweden)

    İbrahim Kıvrak

    2013-08-01

    Full Text Available In this study, phenolic content of Pinus brutia ’s bark was examined using an ultra-performance liquid chromatography tandem mass spectrometry with electrospray ionization source (UPLC-ESI-MS/MS working in multiple reaction monitoring mode. U ltrasonic extraction method with 50% ethanol solution was used for the extraction of bark. The bark of Pinus brutia consisted of 15 compounds: gallic acid, gentisic acid, protocatechuic acid, 4-hydroxy benzoic acid, catechin hydrate, vanillic acid, caffeic acid, vanillin, p-coumaric acid, ferulic acid, myricetin, resveratrol, luteolin, naringenin, kaempferol. Major compound detected was catechin hydrate (28.305 mg 100 g -1 extract. The phenolic compounds of Pinus brutia extract and pycnogenol were compared, and it is shown that both of them consisted of considerable amount of phenolic compounds.

  12. MR guided thermal therapy of pancreatic tumors with endoluminal, intraluminal and interstitial catheter-based ultrasound devices: preliminary theoretical and experimental investigations

    Science.gov (United States)

    Prakash, Punit; Salgaonkar, Vasant A.; Scott, Serena J.; Jones, Peter; Hensley, Daniel; Holbrook, Andrew; Plata, Juan; Sommer, Graham; Diederich, Chris J.

    2013-02-01

    Image-guided thermal interventions have been proposed for potential palliative and curative treatments of pancreatic tumors. Catheter-based ultrasound devices offer the potential for temporal and 3D spatial control of the energy deposition profile. The objective of this study was to apply theoretical and experimental techniques to investigate the feasibility of endogastric, intraluminal and transgastric catheter-based ultrasound for MR guided thermal therapy of pancreatic tumors. The transgastric approach involves insertion of a catheter-based ultrasound applicator (array of 1.5 mm OD x 10 mm transducers, 360° or sectored 180°, ~7 MHz frequency, 13-14G cooling catheter) directly into the pancreas, either endoscopically or via image-guided percutaneous placement. An intraluminal applicator, of a more flexible but similar construct, was considered for endoscopic insertion directly into the pancreatic or biliary duct. An endoluminal approach was devised based on an ultrasound transducer assembly (tubular, planar, curvilinear) enclosed in a cooling balloon which is endoscopically positioned within the stomach or duodenum, adjacent to pancreatic targets from within the GI tract. A 3D acoustic bio-thermal model was implemented to calculate acoustic energy distributions and used a FEM solver to determine the transient temperature and thermal dose profiles in tissue during heating. These models were used to determine transducer parameters and delivery strategies and to study the feasibility of ablating 1-3 cm diameter tumors located 2-10 mm deep in the pancreas, while thermally sparing the stomach wall. Heterogeneous acoustic and thermal properties were incorporated, including approximations for tumor desmoplasia and dynamic changes during heating. A series of anatomic models based on imaging scans of representative patients were used to investigate the three approaches. Proof of concept (POC) endogastric and transgastric applicators were fabricated and experimentally

  13. Theoretical and experimental investigation of W doped ZnO%W掺杂ZnO透明导电薄膜的理论及实验研究

    Institute of Scientific and Technical Information of China (English)

    王延峰; 黄茜; 宋庆功; 刘阳; 魏长春; 赵颖; 张晓丹

    2012-01-01

    本文从理论与实验两方面入手,对高价态差金属W掺杂ZnO(WZO)薄膜材料的特性进行分析讨论.采用基于密度泛函理论的平面波赝势方法对WZO材料特性进行理论分析,计算结果表明:W以替位形式掺入ZnO六角纤锌矿晶格结构中,由于W—O键的键长较长引起晶格常数增加,产生晶格畸变;掺杂后费米能级进入导带,其附近的导电电子主要由W 5d,O 2p及Zn 3d电子轨道提供,材料表现出n型半导体的特性;同时能带简并效应使其光学带隙展宽.为进一步验证该理论分析结果的适用性,本文采用脉冲直流磁控溅射技术进行了本征ZnO及WZO薄膜的实验研究,结果表明:W掺入未改变ZnO的生长方式,但引起薄膜的晶格常数增加,电阻率由本征ZnO的1.35×10~(-2)Ω·cm减小到1.55×10~(-3)Ω·cm,光学带隙由3.27 eV展宽到3.48 eV.制备的WZO薄膜在400-1100 nm的平均透过率大于83%.实验结果对理论计算结果进行了验证,表明WZO薄膜作为透明导电薄膜的应用潜力.%The properties of high valence difference W doped ZnO films (WZO) are investigated by means of plane wave pseudo-potential method based on the density-functional theory (DFT) and pulsed DC magnetron sputtering technique. The theoretical result shows after incorporation of W the Fermi level enters into the conduction band, showing that a typical n-type metallic characteristic and the optical band gap Eg increase significantly. The carriers originate from the orbits of W 5d, O 2p and Zn 3d. Moreover, the increase of the lattice constant is due to the longer bond length of W-O and lattice distortion. The experimental results demonstrate that the deposited WZO film grows preferentially in the (002) crystallographic direction but the lattice constant increases. The resistivity decreases from 1.35 x 10-2 ^2.cm to 1.55 x 10-3 Ω.cm and the optical bandgap extends from 3.27 eV to 3.48 eV compared with those of ZnO. The

  14. Theoretical nuclear physics

    CERN Document Server

    Blatt, John M

    2010-01-01

    A classic work by two leading physicists and scientific educators endures as an uncommonly clear and cogent investigation and correlation of key aspects of theoretical nuclear physics. It is probably the most widely adopted book on the subject. The authors approach the subject as ""the theoretical concepts, methods, and considerations which have been devised in order to interpret the experimental material and to advance our ability to predict and control nuclear phenomena.""The present volume does not pretend to cover all aspects of theoretical nuclear physics. Its coverage is restricted to

  15. Analytical strategy based on the use of liquid chromatography and gas chromatography with triple-quadrupole and time-of-flight MS analyzers for investigating organic contaminants in wastewater.

    Science.gov (United States)

    Pitarch, E; Portolés, T; Marín, J M; Ibáñez, M; Albarrán, F; Hernández, F

    2010-08-01

    The presence of a wide variety of organic pollutants with different physicochemical characteristics has been investigated in wastewater samples from a municipal solid-waste-treatment plant in Castellón, Spain. An advanced analytical strategy was applied--combined used of two powerful and complementary techniques, GC and LC, both hyphenated with tandem mass spectrometry with triple-quadrupole analyzers. The GC-MS-MS method was based on sample extraction using C(18) SPE cartridges and enabled the determination of approximately 60 compounds from different chemical families, for example PAHs, octyl/nonylphenols, PCBs, organochlorine compounds, insecticides, herbicides, and PBDEs. Most of the compounds selected are included as priority contaminants in the European Union (EU) Water Directive. The UHPLC-MS-MS method, which provided high chromatographic resolution and sensitivity and short analysis time, used sample extraction with Oasis HLB SPE cartridges and enabled the determination of 37 (more polar) pesticides. The methodology developed was applied to the analysis of 41 water samples (20 untreated raw leachates and 21 treated samples) collected between March 2007 and February 2009. Amounts of the contaminants investigated rarely exceeded 0.5 microg L(-1) in the treated (reverse osmosis) water samples analyzed. As expected, in untreated leachates the number of compounds detected and the concentrations found were notably higher than in treated waters. The most commonly detected pollutants were herbicides (simazine, terbuthylazine, terbutryn, terbumeton, terbacil, and diuron), fungicides (thiabendazole and carbendazim), and 4-t-octylphenol. The results obtained proved that use of reverse osmosis for water treatment was efficient and notably reduced the amounts of organic contaminants found in raw leachate samples. In order to investigate the presence of other non-target contaminants, water samples were also analyzed by using GC-TOF MS and LC-QTOF MS. Several organic

  16. A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y–Tc and Pt

    Energy Technology Data Exchange (ETDEWEB)

    Batista, Krys E. A.; Piotrowski, Maurício J., E-mail: mauriciomjp@gmail.com [Department of Physics, Federal University of Pelotas, P.O. Box 354, 96010 − 900, Pelotas, RS (Brazil); Chaves, Anderson S.; Da Silva, Juarez L. F., E-mail: juarez-dasilva@iqsc.usp.br [São Carlos Institute of Chemistry, University of São Paulo, P.O. Box 780, 13560 − 970, São Carlos, SP (Brazil)

    2016-02-07

    Several studies have found that the Pt{sub 55} nanocluster adopts a distorted reduced core structure, DRC{sub 55}, in which there are 8–11 atoms in the core and 47–44 atoms in the surface, instead of the compact and high-symmetry icosahedron structure, ICO{sub 55}, with 13 and 42 atoms in the core and surface, respectively. The DRC structure has also been obtained as the putative global minimum configuration (GMC) for the Zn{sub 55} (3d), Cd{sub 55} (4d), and Au{sub 55} (5d) systems. Thus, the DRC{sub 55} structure has been reported only for systems with a large occupation of the d-states, where the effects of the occupation of the valence anti-bonding d-states might play an important role. Can we observe the DRC structure for 55-atom transition-metal systems with non-occupation of the anti-bonding d-states? To address this question, we performed a theoretical investigation of the Y {sub 55}, Zr{sub 55}, Nb{sub 55}, Mo{sub 55}, Tc{sub 55}, and Pt{sub 55} nanoclusters, employing density functional theory calculations. For the putative GMCs, we found that the Y {sub 55} adopts the ICO{sub 55} structure, while Nb{sub 55} and Mo{sub 55} adopt a bulk-like fragment based on the hexagonal close-packed structure and Tc{sub 55} adopts a face-centered cubic fragment; however, Zr{sub 55} adopts a DRC{sub 55} structure, like Zn{sub 55}, Cd{sub 55}, Pt{sub 55}, and Au{sub 55}. Thus we can conclude that the preference for DRC{sub 55} structure is not related to the occupation of the anti-bonding d-states, but to a different effect, in fact, a combination of structural and electronic effects. Furthermore, we obtained that the binding energy per atom follows the occupation of the bonding and anti-bonding model, i.e., the stability of the studied systems increases from Y to Tc with a small oscillation for Mo, which also explains the equilibrium bond lengths. We obtained a larger magnetic moment for Y {sub 55} (31 μ{sub B}) which can be explained by the localization of the d

  17. Reliable liquid chromatography-mass spectrometry method for investigation of primary aromatic amines migration from food packaging and during industrial curing of multilayer plastic laminates.

    Science.gov (United States)

    Lambertini, Francesca; Di Lallo, Valentina; Catellani, Dante; Mattarozzi, Monica; Careri, Maria; Suman, Michele

    2014-09-01

    Primary aromatic amines (PAAs) can migrate from packaging into food from different sources such as polyurethanic adhesives used for the manufacture of multilayer films, which may contain residual aromatic isocyanates, or recycled paperboard, because of the presence of azo dyes in the printed paper massively used in the recycling process. In the present work, a reliable analytical method, exploiting a conventional high-performance liquid chromatography-(selected ion monitoring)-mass spectrometry system, for PAAs compliance assessment in food contact materials was developed as an effective alternative to the current standard spectrophotometric one, moving in this way from the screening to the accurate and selective quantitation perspective for the analysis of PAAs both in aqueous and acidic food simulants. The main validation parameters were verified achieving very satisfactory results in terms of linearity range, limit of detection (ranging from 0.1 to 1.0 µg kg(-1)) and quantitation (ranging from 0.1 to 3.6 µg kg(-1)), repeatability and accuracy. Suitability of the method was demonstrated for a wide range of commercial samples, chosen among different producers of the most common used food packaging plastic and paperboard categories and then analyzed to assess the risk related to PAAs migration. Finally, the method was also successfully exploited to monitor the evolution of potential PAAs migration during the industrial curing process of multilayer plastic laminates, prior to their release for delivery to the food industry end user.

  18. Synthesis of Depo-Medrol-chitosan hydrogel as new drug slow-release appliance and investigation of release kinetics by high-performance liquid chromatography.

    Science.gov (United States)

    Alizadeh, Reza; Jabbari, Sara Majd; Zarnani, Amir H; Barghi, Hamidreza

    2016-09-01

    The present study deals with preparation and optimization of a novel chitosan hydrogel-based matrix by suspension cross-linking method for controlled release of Depo-Medrol. The controlled release of Depo-Medrol for effective Rheumatoid arthritis disease has become an imperative field in the drug delivery system. In this context, it was intended to optimize loading circumstances by experimental design and also study the release kinetics of Depo-Medrol entrapped in the chitosan matrix in order to obtain maximal efficiency for drug loading. The optimum concentrations of chitosan (2.5 g), glutaraldehyde (3.05 μL) and Depo-Medrol (0.1 mg) were set up to achieve the highest value of drug loaded and the most sustained release from the chitosan matrix. In vitro monitoring of drug release kinetic using high-performance liquid chromatography showed that 73% of the Depo-Medrol was released within 120 min, whereas remained drug was released during the next 67 h. High correlation between first-order and Higuchi's kinetic models indicates a controlled diffusion of Depo-Medrol through the surrounding media. Moreover, recovery capacity >82% and entrapment efficiency of 58-88% were achieved under optimal conditions. Therefore, the new synthesized Depo Medrol-chitosan is an applicable appliance for arthritis therapy by slow release mechanism. Copyright © 2016 John Wiley & Sons, Ltd. PMID:26713406

  19. Biodegradation of carbamazepine and clarithromycin by Trichoderma harzianum and Pleurotus ostreatus investigated by liquid chromatography - high-resolution tandem mass spectrometry (FTICR MS-IRMPD).

    Science.gov (United States)

    Buchicchio, Alessandro; Bianco, Giuliana; Sofo, Adriano; Masi, Salvatore; Caniani, Donatella

    2016-07-01

    In this study, the capability of pharmaceutical biodegradation of fungus Trichoderma harzianum was evaluated through the comparison with the well-known biodegradation capability of white-rot fungus Pleurotus ostreatus. The study was performed in aqueous phase under aerobic conditions, using two of the most frequently detected drugs in water bodies: carbamazepine and clarithromycin, with concentrations commonly found in treated wastewater (4μg/l and 0.03μg/l respectively). For the first time, we demonstrated that T. harzianum is able to remove carbamazepine and clarithromycin. The analyses were performed by reversed-phase liquid chromatography/mass spectrometry, using high-resolution Fourier-transform ion cyclotron resonance mass spectrometry upon electrospray ionization in positive ion mode. The high selectivity and mass accuracy provided by high-resolution mass spectrometry, allowed us to identify some unknown metabolites. On the basis of our study, the major metabolites detected in liquid culture treated by T. harzianum were: 14-hydroxy-descladinosyl- and descladinosyl-clarithromycin, which are pharmacologically inactive products not dangerous for the environment. PMID:27039063

  20. Reliable liquid chromatography-mass spectrometry method for investigation of primary aromatic amines migration from food packaging and during industrial curing of multilayer plastic laminates.

    Science.gov (United States)

    Lambertini, Francesca; Di Lallo, Valentina; Catellani, Dante; Mattarozzi, Monica; Careri, Maria; Suman, Michele

    2014-09-01

    Primary aromatic amines (PAAs) can migrate from packaging into food from different sources such as polyurethanic adhesives used for the manufacture of multilayer films, which may contain residual aromatic isocyanates, or recycled paperboard, because of the presence of azo dyes in the printed paper massively used in the recycling process. In the present work, a reliable analytical method, exploiting a conventional high-performance liquid chromatography-(selected ion monitoring)-mass spectrometry system, for PAAs compliance assessment in food contact materials was developed as an effective alternative to the current standard spectrophotometric one, moving in this way from the screening to the accurate and selective quantitation perspective for the analysis of PAAs both in aqueous and acidic food simulants. The main validation parameters were verified achieving very satisfactory results in terms of linearity range, limit of detection (ranging from 0.1 to 1.0 µg kg(-1)) and quantitation (ranging from 0.1 to 3.6 µg kg(-1)), repeatability and accuracy. Suitability of the method was demonstrated for a wide range of commercial samples, chosen among different producers of the most common used food packaging plastic and paperboard categories and then analyzed to assess the risk related to PAAs migration. Finally, the method was also successfully exploited to monitor the evolution of potential PAAs migration during the industrial curing process of multilayer plastic laminates, prior to their release for delivery to the food industry end user. PMID:25230184