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Sample records for vibrational communication electronic

  1. Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion

    Energy Technology Data Exchange (ETDEWEB)

    Albert, Julian; Falge, Mirjam; Hildenbrand, Heiko; Engel, Volker [Universität Würzburg, Institut für Physikalische und Theoretische Chemie, Emil-Fischer-Str. 42, Campus Nord, Am Hubland, 97074 Würzburg (Germany); Gomez, Sandra; Sola, Ignacio R. [Departamento de Quimica Fisica, Universidad Complutense, 28040 Madrid (Spain)

    2015-07-28

    We theoretically investigate the photon-echo spectroscopy of coupled electron-nuclear quantum dynamics. Two situations are treated. In the first case, the Born-Oppenheimer (adiabatic) approximation holds. It is then possible to interpret the two-dimensional (2D) spectra in terms of vibrational motion taking place in different electronic states. In particular, pure vibrational coherences which are related to oscillations in the time-dependent third-order polarization can be identified. This concept fails in the second case, where strong non-adiabatic coupling leads to the breakdown of the Born-Oppenheimer-approximation. Then, the 2D-spectra reveal a complicated vibronic structure and vibrational coherences cannot be disentangled from the electronic motion.

  2. Animal Communications Through Seismic Vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Hill, Peggy (University of Tulsa)

    2001-05-02

    Substrate vibration has been important to animals as a channel of communication for millions of years, but our literature on vibration in this context of biologically relevant information is only decades old. The jaw mechanism of the earliest land vertebrates allowed them to perceive substrate vibrations as their heads lay on the ground long before airborne sounds could be heard. Although the exact mechanism of vibration production and the precise nature of the wave produced are not always understood, recent development of affordable instrumentation to detect and measure vibrations has allowed researchers to answer increasingly sophisticated questions about how animals send and receive vibration signals. We now know that vibration provides information used in predator defense, prey detection, recruitment to food, mate choice, intrasexual competition, and maternal/brood social interactions in a variety of insect orders, spiders, crabs, scorpions, chameleons, frogs, golden moles, mole rats, kangaroos rats, wallabies, elephants and bison.

  3. Netiquette in Electronic Communication

    OpenAIRE

    Tomáš Kozík; Jozefína Slivová

    2014-01-01

    Electronic mail and electronic communications systems are considered significant and effective tools of communication. One of the most widespread electronic communication tools is e - mail communication. In order to avoid misinterpretation of the report on the side of the recipient, it is need to pay attention to the writing of e - mail messages as well as to their content. With the continuous expansion of the use of electronic communication there have gradually developed certain rules of...

  4. Vibrational spectroscopy in the electron microscope.

    Science.gov (United States)

    Krivanek, Ondrej L; Lovejoy, Tracy C; Dellby, Niklas; Aoki, Toshihiro; Carpenter, R W; Rez, Peter; Soignard, Emmanuel; Zhu, Jiangtao; Batson, Philip E; Lagos, Maureen J; Egerton, Ray F; Crozier, Peter A

    2014-10-09

    Vibrational spectroscopies using infrared radiation, Raman scattering, neutrons, low-energy electrons and inelastic electron tunnelling are powerful techniques that can analyse bonding arrangements, identify chemical compounds and probe many other important properties of materials. The spatial resolution of these spectroscopies is typically one micrometre or more, although it can reach a few tens of nanometres or even a few ångströms when enhanced by the presence of a sharp metallic tip. If vibrational spectroscopy could be combined with the spatial resolution and flexibility of the transmission electron microscope, it would open up the study of vibrational modes in many different types of nanostructures. Unfortunately, the energy resolution of electron energy loss spectroscopy performed in the electron microscope has until now been too poor to allow such a combination. Recent developments that have improved the attainable energy resolution of electron energy loss spectroscopy in a scanning transmission electron microscope to around ten millielectronvolts now allow vibrational spectroscopy to be carried out in the electron microscope. Here we describe the innovations responsible for the progress, and present examples of applications in inorganic and organic materials, including the detection of hydrogen. We also demonstrate that the vibrational signal has both high- and low-spatial-resolution components, that the first component can be used to map vibrational features at nanometre-level resolution, and that the second component can be used for analysis carried out with the beam positioned just outside the sample--that is, for 'aloof' spectroscopy that largely avoids radiation damage.

  5. Netiquette in Electronic Communication

    Directory of Open Access Journals (Sweden)

    Tomáš Kozík

    2014-06-01

    Full Text Available Electronic mail and electronic communications systems are considered significant and effective tools of communication. One of the most widespread electronic communication tools is e - mail communication. In order to avoid misinterpretation of the report on the side of the recipient, it is need to pay attention to the writing of e - mail messages as well as to their content. With the continuous expansion of the use of electronic communication there have gradually developed certain rules of etiquette in electronic communications. The existing rules of the propriety ones are expressed in the term " etiqutte " and are not automatically applied in the new communications environment - media. For electronic communication, the new rules of etiquette have been stabilised into a term NETIQUETTE. The word netiquette was created by combining words NET (net and ETIKETA (a set of rules of social behavior and habits. Netiquette constitutes the rules of the behavior of users on a network. Although the netiquette is merely "an unwritten set of rules", their not using can be understood as a type of disrespect. Analysis of knowledge of domestic and foreign sources as well as results of a survey confirmed the justification of paying attention to the education of individuals in NETIQUETTE, irrespective of the degree of education.

  6. Do Scaphoideus titanus (Hemiptera: Cicadellidae) nymphs use vibrational communication?

    Science.gov (United States)

    Chuche, Julien; Thiéry, Denis; Mazzoni, Valerio

    2011-07-01

    Small Auchenorrhyncha use substrate-borne vibrations to communicate. Although this behaviour is well known in adult leafhoppers, so far no studies have been published on nymphs. Here we checked the occurrence of vibrational communication in Scaphoideus titanus (Hemiptera: Cicadellidae) nymphs as a possible explanation of their aggregative distributions on host plants. We studied possible vibratory emissions of isolated and grouped nymphs, as well as their behavioural responses to vibration stimuli that simulated presence of conspecifics, to disturbance noise, white noise and predator spiders. None of our synthetic stimuli or pre-recorded substrate vibrations from nymphs elicited specific vibration responses and only those due to grooming or mechanical contacts of the insect with the leaf were recorded. Thus, S. titanus nymphs showed to not use species-specific vibrations neither for intra- nor interspecific communication and also did not produce alarm vibrations when facing potential predators. We conclude that their aggregative behaviour is independent from a vibrational communication.

  7. Electronic Communication and Decision Making.

    Science.gov (United States)

    Feldman, M. S.; Sarbaugh-Thompson, M.

    1996-01-01

    Electronic communication can either facilitate or sabotage decision-making contexts. This article formulates recommendations about when and how to use electronic communication to enhance decision making and describes various decision contexts. Solutions to communication problems such as groupthink, social deadlock, bureaucratic isolation from…

  8. Inter-plant vibrational communication in a leafhopper insect.

    Directory of Open Access Journals (Sweden)

    Anna Eriksson

    Full Text Available Vibrational communication is one of the least understood channels of communication. Most studies have focused on the role of substrate-borne signals in insect mating behavior, where a male and a female establish a stereotyped duet that enables partner recognition and localization. While the effective communication range of substrate-borne signals may be up to several meters, it is generally accepted that insect vibrational communication is limited to a continuous substrate. Until now, interplant communication in absence of physical contact between plants has never been demonstrated in a vibrational communicating insect. With a laser vibrometer we investigated transmission of natural and played back vibrational signals of a grapevine leafhopper, Scaphoideus titanus, when being transmitted between leaves of different cuttings without physical contact. Partners established a vibrational duet up to 6 cm gap width between leaves. Ablation of the antennae showed that antennal mechanoreceptors are not essential in detection of mating signals. Our results demonstrate for the first time that substrate discontinuity does not impose a limitation on communication range of vibrational signals. We also suggest that the behavioral response may depend on the signal intensity.

  9. Inter-plant vibrational communication in a leafhopper insect.

    Science.gov (United States)

    Eriksson, Anna; Anfora, Gianfranco; Lucchi, Andrea; Virant-Doberlet, Meta; Mazzoni, Valerio

    2011-05-05

    Vibrational communication is one of the least understood channels of communication. Most studies have focused on the role of substrate-borne signals in insect mating behavior, where a male and a female establish a stereotyped duet that enables partner recognition and localization. While the effective communication range of substrate-borne signals may be up to several meters, it is generally accepted that insect vibrational communication is limited to a continuous substrate. Until now, interplant communication in absence of physical contact between plants has never been demonstrated in a vibrational communicating insect. With a laser vibrometer we investigated transmission of natural and played back vibrational signals of a grapevine leafhopper, Scaphoideus titanus, when being transmitted between leaves of different cuttings without physical contact. Partners established a vibrational duet up to 6 cm gap width between leaves. Ablation of the antennae showed that antennal mechanoreceptors are not essential in detection of mating signals. Our results demonstrate for the first time that substrate discontinuity does not impose a limitation on communication range of vibrational signals. We also suggest that the behavioral response may depend on the signal intensity.

  10. Inter-Plant Vibrational Communication in a Leafhopper Insect

    Science.gov (United States)

    Eriksson, Anna; Anfora, Gianfranco; Lucchi, Andrea; Virant-Doberlet, Meta; Mazzoni, Valerio

    2011-01-01

    Vibrational communication is one of the least understood channels of communication. Most studies have focused on the role of substrate-borne signals in insect mating behavior, where a male and a female establish a stereotyped duet that enables partner recognition and localization. While the effective communication range of substrate-borne signals may be up to several meters, it is generally accepted that insect vibrational communication is limited to a continuous substrate. Until now, interplant communication in absence of physical contact between plants has never been demonstrated in a vibrational communicating insect. With a laser vibrometer we investigated transmission of natural and played back vibrational signals of a grapevine leafhopper, Scaphoideus titanus, when being transmitted between leaves of different cuttings without physical contact. Partners established a vibrational duet up to 6 cm gap width between leaves. Ablation of the antennae showed that antennal mechanoreceptors are not essential in detection of mating signals. Our results demonstrate for the first time that substrate discontinuity does not impose a limitation on communication range of vibrational signals. We also suggest that the behavioral response may depend on the signal intensity. PMID:21573131

  11. Animal communication: he's giving me good vibrations.

    Science.gov (United States)

    Hill, Peggy S M

    2015-11-02

    A unique bioassay allows a substrate-borne vibration signal to be isolated and manipulated to test its role in eliciting female mate choice, which may be driving a speciation event, by a live, unrestrained male. Copyright © 2015 Elsevier Ltd. All rights reserved.

  12. Ultrafast electronic relaxation and vibrational dynamics in a polyacetylene derivative

    Science.gov (United States)

    Kobayashi, Takayoshi; Iiyama, Tsugumasa; Okamura, Kotaro; Du, Juan; Masuda, Toshio

    2013-04-01

    Real-time vibrational spectra in a polyacetylene derivative, poly[o-TFMPA([o-(trifluoromethyl) phenyl]acetylene)] in a broad electronic spectral region were observed using a sub-7-fs laser. Using the frequencies and initial phases of vibrational modes obtained by the spectroscopy, the assignment of the wavepackets was made. From the first moment, Huang-Rhys parameters were determined for six most prominent modes, which characterize the potential hypersurface composed of multi-dimensional vibrational mode spaces.

  13. Vibrational communication between the sexes in Diaphorina citri (Hemiptera: Psyllidae)

    Science.gov (United States)

    We examined the substrate-borne vibrational signals used in communication between the sexes in Diaphorina citri Kuwayama (Hemiptera: Psyllidae), a vector of huanglongbing (an economically devastating disease of citrus), in an anechoic chamber and an olfactometer. Males and females both primarily pro...

  14. Vibrational and electronic spectroscopic studies of melatonin

    Science.gov (United States)

    Singh, Gurpreet; Abbas, J. M.; Dogra, Sukh Dev; Sachdeva, Ritika; Rai, Bimal; Tripathi, S. K.; Prakash, Satya; Sathe, Vasant; Saini, G. S. S.

    2014-01-01

    We report the infrared absorption and Raman spectra of melatonin recorded with 488 and 632.8 nm excitations in 3600-2700 and 1700-70 cm-1 regions. Further, we optimized molecular structure of the three conformers of melatonin within density functional theory calculations. Vibrational frequencies of all three conformers have also been calculated. Observed vibrational bands have been assigned to different vibrational motions of the molecules on the basis of potential energy distribution calculations and calculated vibrational frequencies. Observed band positions match well with the calculated values after scaling except Nsbnd H stretching mode frequencies. It is found that the observed and calculated frequencies mismatch of Nsbnd H stretching is due to intermolecular interactions between melatonin molecules.

  15. Vibrationally assisted electron transfer mechanism of olfaction: myth or reality?

    Science.gov (United States)

    Solov'yov, Ilia A; Chang, Po-Yao; Schulten, Klaus

    2012-10-28

    Smell is a vital sense for animals. The mainstream explanation of smell is based on recognition of the odorant molecules through characteristics of their surface, e.g., shape, but certain experiments suggest that such recognition is complemented by recognition of vibrational modes. According to this suggestion an olfactory receptor is activated by electron transfer assisted through odorant vibrational excitation. The hundreds to thousands of different olfactory receptors in an animal recognize odorants over a discriminant landscape with surface properties and vibrational frequencies as the two major dimensions. In the present paper we introduce the vibrationally assisted mechanism of olfaction and demonstrate for several odorants that, indeed, a strong enhancement of an electron tunneling rate due to odorant vibrations can arise. We discuss in this regard the influence of odorant deuteration and explain, thereby, recent experiments performed on Drosophila melanogaster. Our demonstration is based on known physical properties of biological electron transfer and on ab initio calculations on odorants carried out for the purpose of the present study. We identify a range of physical characteristics which olfactory receptors and odorants must obey for the vibrationally assisted electron transfer mechanism to function. We argue that the stated characteristics are feasible for realistic olfactory receptors, noting, though, that the receptor structure presently is still unknown, but can be studied through homology modeling.

  16. The Electronic Communication Environment Impact

    Directory of Open Access Journals (Sweden)

    Valery P. Terin

    2014-01-01

    Full Text Available What we understand is dependant on how we understand, by what means. With this in mind the electronic communication environment impact can be understood differently. The author singles out and interrelates lineality and simultaneity as the two competing modes of reasoning, whose application leads to strikingly contrasting results. The figure/ground approach, as it is practiced by contemporary researchers, allows to operate in the field more adequately. This fact is very important to know taking into consideration both its managerial potential and the educational promises. To add, the students today are known to be greatly influenced by the synchronous mode of perception and thinking as it is readily offered by electronic gadgets. On the other hand, they are often seen being estranged by the literary establishment's approaches still in use. In other words, there have emerged whole clusters of new problems in this respect both for the teachers and the studies themselves. To deal with them successfully, our task is to increasingly concentrate on renovating our electronic experiences communicating with the students to overcome the forthcoming difficulties in the process of promoting the new educational agenda and getting them adequately prepared for the new challenges of the electronic communication world. At to the notions which may be of great importance with this in mind, they include information retrieval, pattern recognition and interfacing, to name for the beginning just a few of them.

  17. 12 CFR 609.950 - Electronic communications.

    Science.gov (United States)

    2010-01-01

    ... 12 Banks and Banking 6 2010-01-01 2010-01-01 false Electronic communications. 609.950 Section 609.950 Banks and Banking FARM CREDIT ADMINISTRATION FARM CREDIT SYSTEM ELECTRONIC COMMERCE General Requirements for Electronic Communications § 609.950 Electronic communications. (a) Agreement. In accordance with E-SIGN, System institutions may...

  18. Vibrationally coupled electron transport through single-molecule junctions

    Energy Technology Data Exchange (ETDEWEB)

    Haertle, Rainer

    2012-04-26

    Single-molecule junctions are among the smallest electric circuits. They consist of a molecule that is bound to a left and a right electrode. With such a molecular nanocontact, the flow of electrical currents through a single molecule can be studied and controlled. Experiments on single-molecule junctions show that a single molecule carries electrical currents that can even be in the microampere regime. Thereby, a number of transport phenomena have been observed, such as, for example, diode- or transistor-like behavior, negative differential resistance and conductance switching. An objective of this field, which is commonly referred to as molecular electronics, is to relate these transport phenomena to the properties of the molecule in the contact. To this end, theoretical model calculations are employed, which facilitate an understanding of the underlying transport processes and mechanisms. Thereby, one has to take into account that molecules are flexible structures, which respond to a change of their charge state by a profound reorganization of their geometrical structure or may even dissociate. It is thus important to understand the interrelation between the vibrational degrees of freedom of a singlemolecule junction and the electrical current flowing through the contact. In this thesis, we investigate vibrational effects in electron transport through singlemolecule junctions. For these studies, we calculate and analyze transport characteristics of both generic and first-principles based model systems of a molecular contact. To this end, we employ a master equation and a nonequilibrium Green's function approach. Both methods are suitable to describe this nonequilibrium transport problem and treat the interactions of the tunneling electrons on the molecular bridge non-perturbatively. This is particularly important with respect to the vibrational degrees of freedom, which may strongly interact with the tunneling electrons. We show in detail that the resulting

  19. Electronic and Vibrational Coherences in Algal Light-Harvesting Proteins

    Directory of Open Access Journals (Sweden)

    Scholes Gregory D.

    2013-03-01

    Full Text Available We present broadband two-dimensional electronic spectra of a lightharvesting protein from photosynthetic algae. Analysis of the spectra show that the amplitude of the main cross peak oscillates as a function of the waiting time period. Both electronic coupling and intramolecular vibrational modes, and their mixture, can lead to such oscillations. Using predictions based on models of four-level systems, we describe ways to distinguish electronic from vibrational contributions to the coherence and find that both types of coupling contribute to the measured dynamics.

  20. On the accuracy of the noninteracting electron approximation for vibrationally coupled electron transport

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Haobin, E-mail: haobin.wang@ucdenver.edu [Department of Chemistry, University of Colorado Denver, Denver, CO 80217-3364 (United States); Thoss, Michael [Institut für Theoretische Physik und Interdisziplinäres Zentrum für Molekulare Materialien, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 (Germany)

    2016-12-20

    The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this model is described exactly by Landauer theory. Including coupling, both electronic-vibrational and vibrationally induced electron–electron correlation effects may contribute to the real time quantum dynamics. Using the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory to describe nuclear dynamics exactly while maintaining the noninteracting electron approximation for the electronic dynamics, the correlation effects are analyzed in different physical regimes. It is shown that although the noninteracting electron approximation may be reasonable for describing short time dynamics, it does not give the correct long time limit for certain initial conditions.

  1. Electronic and vibrational spectroscopy and vibrationally mediated photodissociation of V+(OCO).

    Science.gov (United States)

    Citir, Murat; Altinay, Gokhan; Metz, Ricardo B

    2006-04-20

    Electronic spectra of gas-phase V+(OCO) are measured in the near-infrared from 6050 to 7420 cm(-1) and in the visible from 15,500 to 16,560 cm(-1), using photofragment spectroscopy. The near-IR band is complex, with a 107 cm(-1) progression in the metal-ligand stretch. The visible band shows clearly resolved vibrational progressions in the metal-ligand stretch and rock, and in the OCO bend, as observed by Brucat and co-workers. A vibrational hot band gives the metal-ligand stretch frequency in the ground electronic state nu3'' = 210 cm(-1). The OCO antisymmetric stretch frequency in the ground electronic state (nu1'') is measured by using vibrationally mediated photodissociation. An IR laser vibrationally excites ions to nu1'' = 1. Vibrationally excited ions selectively dissociate following absorption of a second, visible photon at the nu1' = 1 CO2, due to interaction with the metal. Larger blue shifts observed for complexes with fewer ligands agree with trends seen for larger V+(OCO)n clusters.

  2. Vibrational kinetics of electronically excited states in H2 discharges

    Science.gov (United States)

    Colonna, Gianpiero; Pietanza, Lucia D.; D'Ammando, Giuliano; Celiberto, Roberto; Capitelli, Mario; Laricchiuta, Annarita

    2017-11-01

    The evolution of atmospheric pressure hydrogen plasma under the action of repetitively ns electrical pulse has been investigated using a 0D state-to-state kinetic model that self-consistently couples the master equation of heavy particles and the Boltzmann equation for free electrons. The kinetic model includes, together with atomic hydrogen states and the vibrational kinetics of H2 ground state, vibrational levels of singlet states, accounting for the collisional quenching, having a relevant role because of the high pressure. The mechanisms of excitations, radiative decay and collisional quenching involving the excited H2 states and the corresponding cross sections, integrated over the non-equilibrium electron energy distribution function (EEDF) to obtain kinetic rates, are discussed in the light of the kinetic simulation results, i.e. the time evolution during the pulse of the plasma composition, of the EEDF and of the vibrational distributions of ground and singlet excited states.

  3. Final Report: Vibrational Dynamics in Photoinduced Electron Transfer

    Energy Technology Data Exchange (ETDEWEB)

    Kenneth G. Spears

    2006-04-19

    The objective of this grant was to understand how molecular vibrational states (geometry distortions) are involved in photoinduced electron transfer rates of molecules. This subject is an important component of understanding how molecular absorbers of light convert that energy into charge separation. This is important because the absorption usually excites molecular vibrations in a new electronic state prior to electron transfer to other molecules or semiconductor nanoparticles, as in some types of solar cells. The speeds of charge separation and charge recombination are key parameters that require experiments such as those in this work to test the rules governing electron transfer rates. Major progress was made on this goal. Some of the molecular structures selected for developing experimental data were bimolecular charge transfer complexes that contained metals of cobalt or vanadium. The experiments used the absorption of an ultrafast pulse of light to directly separate charges onto the two different molecular parts of the complex. The charge recombination then proceeds naturally, and one goal was to measure the speed of this recombination for different types of molecular vibrations. We used picosecond and femtosecond duration pulses with tunable colors at infrared wavelengths to directly observe vibrational states and their different rates of charge recombination (also called electron transfer). We discovered that different contact geometries in the complexes had very different electron transfer rates, and that one geometry had a significant dependence on the amount of vibration in the complex. This is the first and only measurement of such rates, and it allowed us to confirm our interpretation with a number of molecular models and test the sensitivity of electron transfer to vibrational states. This led us to develop a general theory, where we point out how molecular distortions can change the electron transfer rates to be much faster than prior theories

  4. Low energy electron impact vibrational excitation of acetylene

    Science.gov (United States)

    Patra, Sigma; Hargreaves, Leigh; Khakoo, Murtadha

    2016-05-01

    Experimental differential cross sections for the vibration excitation of the four fundamental modes of acetylene at low incident electron energies from 1 eV to 20 eV and scattering angles of 10o to 130o will be presented. The results will be compared to results available in the literature. Funded by NSF-AMOP-RUI Grant.

  5. Inelastic vibrational signals in electron transport across graphene nanoconstrictions

    DEFF Research Database (Denmark)

    Gunst, Tue; Markussen, Troels; Stokbro, Kurt

    2016-01-01

    We present calculations of the inelastic vibrational signals in the electrical current through a graphene nanoconstriction. We find that the inelastic signals are only present when the Fermi-level position is tuned to electron transmission resonances, thus, providing a fingerprint which can link ...

  6. Mechanisms of molecular electronic rectification through electronic levels with strong vibrational coupling

    DEFF Research Database (Denmark)

    Kuznetsov, A.M.; Ulstrup, Jens

    2002-01-01

    , corresponding to the fully diabatic limit. The rectification process then reduces to a sequence of vibrationally relaxed single-electron transfer steps. In the limits where the interactions are strong, denoted as the partially and fully adiabatic limits, the character of the rectification process is different......, and electron flow proceeds coherently, without vibrational relaxation. In still another class of mechanisms the electronic level broadening of either donor or acceptor from the adjacent electrode is so strong that it is comparable to the vibrational broadening. The process then reduces to a three...

  7. Vibrational long-distance communication in the termites Macrotermes natalensis and Odontotermes sp

    National Research Council Canada - National Science Library

    Hager, Felix A; Kirchner, Wolfgang H

    2013-01-01

    .... The signals consist of trains of pulses with a pulse repetition rate of 10-20 Hz. The galleries have physical features that promote vibrational communication and are used as channels for long-distance communication...

  8. Large electron transfer rate effects from the Duschinsky mixing of vibrations

    DEFF Research Database (Denmark)

    Sando, Gerald M.; Spears, Kenneth G; Hupp, Joseph T

    2001-01-01

    vibrations are very important. The Duschinsky effect arises when two electronic states have vibrational normal mode coordinate systems that are rotated and translated relative to each other. We use a conventional quantum rate model for ET, and the examples include 6-8 vibrations, where two vibrational modes...

  9. Amplifying vibrational circular dichroism by manipulation of the electronic manifold.

    Science.gov (United States)

    Domingos, Sérgio R; Panman, Matthijs R; Bakker, Bert H; Hartl, Frantisek; Buma, Wybren J; Woutersen, Sander

    2012-01-11

    Vibrational circular dichroism is a powerful technique to study the stereochemistry of chiral molecules, but often suffers from small signal intensities. Electrochemical modulation of the energies of the electronically excited state manifold is now demonstrated to lead to an order of magnitude enhancement of the differential absorption. Quantum-chemical calculations show that increased mixing between ground and excited states is at the origin of this amplification. This journal is © The Royal Society of Chemistry 2012

  10. Effects of electronic communication in general practice

    NARCIS (Netherlands)

    van der Kam, WJ; Moorman, PW; Koppejan-Mulder, MJ

    2000-01-01

    Objective: To obtain insight into the effects of electronic communication on GPs by studying those publications in literature describing the effects of structured electronic clinical communication in general practice. Methods: We retrieved all publications in the English language indexed in MEDLINE

  11. Electronic and vibrational circular dichroism spectra of (R)-(-)-apomorphine

    Energy Technology Data Exchange (ETDEWEB)

    Abbate, Sergio, E-mail: abbate@med.unibs.it [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Longhi, Giovanna; Lebon, France [Dipartimento di Scienze Biomediche e Biotecnologie, Universita di Brescia, Viale Europa 11, 25123 Brescia (Italy); CNISM, Consorzio Interuniversitario Scienze Fisiche della Materia, Via della Vasca Navale 84, 00146 Roma (Italy); Tommasini, Matteo [Dipartimento di Chimica, Materiali e Ingegneria Chimica ' G. Natta' , Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy); Consorzio Interuniversitario per la Scienza e Tecnologia dei Materiali (INSTM), Unita di Ricerca del Politecnico di Milano (Dip. CMIC), Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

    2012-09-11

    Highlights: Black-Right-Pointing-Pointer ECD and VCD Spectra of (R)-(-)-apomorphine measured in various solvents. Black-Right-Pointing-Pointer DFT calculations allow to study the protonation state and conformations. Black-Right-Pointing-Pointer Contributions from catechol OH vibrations to the VCD spectra is studied. -- Abstract: Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its chiroptical properties. Here we report on its electronic circular dichroism (ECD) spectra, recorded in methanol and water, and vibrational circular dichroism (VCD) in methanol and dimethyl sulfoxide (DMSO) solutions. Density functional theory (DFT) calculations have allowed us to interpret the spectra and to evaluate the role of possible conformations, charge-states and interactions with counter ions.

  12. Non-renewal statistics for electron transport in a molecular junction with electron-vibration interaction

    Science.gov (United States)

    Kosov, Daniel S.

    2017-09-01

    Quantum transport of electrons through a molecule is a series of individual electron tunneling events separated by stochastic waiting time intervals. We study the emergence of temporal correlations between successive waiting times for the electron transport in a vibrating molecular junction. Using the master equation approach, we compute the joint probability distribution for waiting times of two successive tunneling events. We show that the probability distribution is completely reset after each tunneling event if molecular vibrations are thermally equilibrated. If we treat vibrational dynamics exactly without imposing the equilibration constraint, the statistics of electron tunneling events become non-renewal. Non-renewal statistics between two waiting times τ1 and τ2 means that the density matrix of the molecule is not fully renewed after time τ1 and the probability of observing waiting time τ2 for the second electron transfer depends on the previous electron waiting time τ1. The strong electron-vibration coupling is required for the emergence of the non-renewal statistics. We show that in the Franck-Condon blockade regime, extremely rare tunneling events become positively correlated.

  13. Tremulatory and abdomen vibration signals enable communication through air in the stink bug Euschistus heros.

    Science.gov (United States)

    Kavčič, Andreja; Cokl, Andrej; Laumann, Raúl A; Blassioli-Moraes, Maria Carolina; Borges, Miguel

    2013-01-01

    Communication by substrate-borne mechanical signals is widespread among animals but remains one of their least understood communication channels. Past studies of vibrational communication in insects have been oriented predominantly to communication during mating, showing that species- and sex-specific vibrational signals enable recognition and localization of potential mates on continuous solid substrates. No special attention has been paid to vibrational signals with less obvious specificity as well as to the possibility of vibrational communication across substrates that are not in physical contact. We aimed to reinvestigate emission of the aforementioned vibrational signals transmitted through a plant in the stink bug Euschistus heros (Pentatomidae: Pentatominae) and to check whether individuals are able to communicate across adjecent, physically separated substrates. We used laser vibrometry for registration of substrate-borne vibrational signals on a bean plant. Using two bean plants separated for 3 to 7 cm between two most adjacent leaves, we investigated the possibility of transmission of these signals through air. Our study showed that males and females of E. heros communicate using tremulatory, percussion and buzzing signals in addition to the previously described signals produced by vibrations of the abdomen. Contrary to the latter, the first three signal types did not differ between sexes or between pentatomid species. Experiments with two physically separated plants showed significant searching behaviour and localization of vibrational signals of an E. heros male or a female, in response to abdominal vibration produced signals of a pair duetting on the neighbouring plant, in comparison to control where no animals were on the neighbouring plant. We also confirmed that transmission through air causes amplitude and frequency decay of vibrational signals, which suggests high-amplitude, low-frequency tremulatory signals of these stink bugs their most

  14. Correlating the motion of electrons and nuclei with two-dimensional electronic-vibrational spectroscopy.

    Science.gov (United States)

    Oliver, Thomas A A; Lewis, Nicholas H C; Fleming, Graham R

    2014-07-15

    Multidimensional nonlinear spectroscopy, in the electronic and vibrational regimes, has reached maturity. To date, no experimental technique has combined the advantages of 2D electronic spectroscopy and 2D infrared spectroscopy, monitoring the evolution of the electronic and nuclear degrees of freedom simultaneously. The interplay and coupling between the electronic state and vibrational manifold is fundamental to understanding ensuing nonradiative pathways, especially those that involve conical intersections. We have developed a new experimental technique that is capable of correlating the electronic and vibrational degrees of freedom: 2D electronic-vibrational spectroscopy (2D-EV). We apply this new technique to the study of the 4-(di-cyanomethylene)-2-methyl-6-p-(dimethylamino)styryl-4H-pyran (DCM) laser dye in deuterated dimethyl sulfoxide and its excited state relaxation pathways. From 2D-EV spectra, we elucidate a ballistic mechanism on the excited state potential energy surface whereby molecules are almost instantaneously projected uphill in energy toward a transition state between locally excited and charge-transfer states, as evidenced by a rapid blue shift on the electronic axis of our 2D-EV spectra. The change in minimum energy structure in this excited state nonradiative crossing is evident as the central frequency of a specific vibrational mode changes on a many-picoseconds timescale. The underlying electronic dynamics, which occur on the hundreds of femtoseconds timescale, drive the far slower ensuing nuclear motions on the excited state potential surface, and serve as a excellent illustration for the unprecedented detail that 2D-EV will afford to photochemical reaction dynamics.

  15. Dissociative electron attachment and vibrational excitation of CF{sub 3}Cl: Effect of two vibrational modes revisited

    Energy Technology Data Exchange (ETDEWEB)

    Tarana, Michal [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588 (United States); JILA, University of Colorado and NIST, Boulder, Colorado 80309-0440 (United States); Houfek, Karel; Horacek, Jiri [Institute of Theoretical Physics, Faculty of Mathematics and Physics, Charles University in Prague, V Holesovickach 2, Prague (Czech Republic); Fabrikant, Ilya I. [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588 (United States); Department of Physics and Astronomy, Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)

    2011-11-15

    We present a study of dissociative electron attachment and vibrational excitation processes in electron collisions with the CF{sub 3}Cl molecule. The calculations are based on the two-dimensional nuclear dynamics including the C-Cl symmetric stretch coordinate and the CF{sub 3} symmetric deformation (umbrella) coordinate. The complex potential energy surfaces are calculated using the ab initio R-matrix method. The results for dissociative attachment and vibrational excitation of the umbrella mode agree quite well with experiment whereas the cross section for excitation of the C-Cl symmetric stretch vibrations is about a factor-of-three too low in comparison with experimental data.

  16. Communication: creation of molecular vibrational motions via the rotation-vibration coupling

    DEFF Research Database (Denmark)

    Shu, Chuan-Cun; Henriksen, Niels Engholm

    2015-01-01

    whereas a fast rotational excitation leads to a non-stationary vibrational motion. As a result, under field-free postpulse conditions, either a stretched stationary bond or a vibrating bond can be created due to the coupling between the rotational and vibrational degrees of freedom. The latter corresponds......Building on recent advances in the rotational excitation of molecules, we show how the effect of rotation-vibration coupling can be switched on in a controlled manner and how this coupling unfolds in real time after a pure rotational excitation. We present the first examination of the vibrational...... motions which can be induced via the rotation-vibration coupling after a pulsed rotational excitation. A time-dependent quantum wave packet calculation for the HF molecule shows how a slow (compared to the vibrational period) rotational excitation leads to a smooth increase in the average bond length...

  17. Vibration isolation techniques suitable for portable electronic speckle pattern interferometry

    Science.gov (United States)

    Findeis, Dirk M.; Gryzagoridis, Jasson; Rowland, David R.

    2002-06-01

    Electronic Speckle Pattern Interferometry (ESPI) and Digital Shearography are optical interference techniques, suitable for non-destructive inspection procedures. Due to the stringent vibration isolation conditions required for ESPI, the technique is mainly suited for laboratory based inspection procedures, which cannot be said for Digital Shearography. On the other hand, the interference patterns obtained using ESPI exhibit better fringe definition and contrast than those obtained using Digital Shearography. The image quality of Digital Shearography can be improved by introducing phase stepping and unwrapping techniques, but these methods add a level of complexity to the inspection system and reduce the image refresh rate of the overall process. As part of a project to produce a low cost portable ESPI system suitable for industrial applications, this paper investigates various methods of minimizing the impact of environmental vibration on the ESPI technique. This can be achieved by effectively 'freezing' the object movement during the image acquisition process. The methods employed include using a high-powered infra-red laser, which is continuously pulsed using an electronic signal generator as well as a mechanical chopper. The effect of using a variable shutter speed camera in conjunction with custom written software acquisition routines is also studied. The techniques employed are described and are applied to selected samples. The initial results are presented and analyzed. Conclusions are drawn and their impact on the feasibility of a portable ESPI system discussed.

  18. Wireless communication electronics by example

    CERN Document Server

    Sobot, Robert

    2014-01-01

    This book is intended for senior undergraduate and graduate students as well as practicing engineers who are involved in design and analysis of radio frequency (RF) circuits.  Fully-solved, tutorial-like examples are used to put into practice all major topics required to understand the principles underlying the main sub-circuits required to design an RF transceiver and the whole communication system. Starting with review of principles in electromagnetic (EM) transmission and signal propagation, through detailed practical analysis of RF amplifier, mixer, modulator, demodulator, and oscillator circuit topologies, all the way to the system communication theory behind the RF transceiver operation, this book systematically covers all relevant aspects in a way that is suitable for a single semester university level course. Readers will benefit from the author’s sharp focus on radio receiver design, demonstrated through hundreds of fully-solved, realistic examples, as opposed to texts that cover many aspects of e...

  19. Gap junctional communication in osteocytes is amplified by low intensity vibrations in vitro.

    Directory of Open Access Journals (Sweden)

    Gunes Uzer

    Full Text Available The physical mechanism by which cells sense high-frequency mechanical signals of small magnitude is unknown. During exposure to vibrations, cell populations within a bone are subjected not only to acceleratory motions but also to fluid shear as a result of fluid-cell interactions. We explored displacements of the cell nucleus during exposure to vibrations with a finite element (FE model and tested in vitro whether vibrations can affect osteocyte communication independent of fluid shear. Osteocyte like MLO-Y4 cells were subjected to vibrations at acceleration magnitudes of 0.15 g and 1 g and frequencies of 30 Hz and 100 Hz. Gap junctional intracellular communication (GJIC in response to these four individual vibration regimes was investigated. The FE model demonstrated that vibration induced dynamic accelerations caused larger relative nuclear displacement than fluid shear. Across the four regimes, vibrations significantly increased GJIC between osteocytes by 25%. Enhanced GJIC was independent of vibration induced fluid shear; there were no differences in GJIC between the four different vibration regimes even though differences in fluid shear generated by the four regimes varied 23-fold. Vibration induced increases in GJIC were not associated with altered connexin 43 (Cx43 mRNA or protein levels, but were dependent on Akt activation. Combined, the in silico and in vitro experiments suggest that externally applied vibrations caused nuclear motions and that large differences in fluid shear did not influence nuclear motion (<1% or GJIC, perhaps indicating that vibration induced nuclear motions may directly increase GJIC. Whether the increase in GJIC is instrumental in modulating anabolic and anti-catabolic processes associated with the application of vibrations remains to be determined.

  20. Communications, radar and electronic warfare

    CERN Document Server

    Graham, Adrian

    2010-01-01

    A practical guide to the principles of radio communications for both civilian and military applications In this book, the author covers both the civilian and military uses of technology, focusing particularly on the applications of radio propagation and prediction. Divided into two parts, the author introduces the basic theory of radio prediction before providing a step-by-step explanation of how this theory can be translated into real-life applications. In addition, the book presents up-to-date systems and methods to illustrate how these applications work in practice. This includes s

  1. VibeComm: Radio-Free Wireless Communication for Smart Devices Using Vibration

    Directory of Open Access Journals (Sweden)

    Inhwan Hwang

    2014-11-01

    Full Text Available This paper proposes VibeComm, a novel communication method for smart devices using a built-in vibrator and accelerometer. The proposed approach is ideal for low-rate off-line communication, and its communication medium is an object on which smart devices are placed, such as tables and desks. When more than two smart devices are placed on an object and one device wants to transmit a message to the other devices, the transmitting device generates a sequence of vibrations. The vibrations are propagated through the object on which the devices are placed. The receiving devices analyze their accelerometer readings to decode incoming messages. The proposed method can be the alternative communication method when general types of radio communication methods are not available. VibeComm is implemented on Android smartphones, and a comprehensive set of experiments is conducted to show its feasibility.

  2. VibeComm: radio-free wireless communication for smart devices using vibration.

    Science.gov (United States)

    Hwang, Inhwan; Cho, Jungchan; Oh, Songhwai

    2014-11-10

    This paper proposes VibeComm, a novel communication method for smart devices using a built-in vibrator and accelerometer. The proposed approach is ideal for low-rate off-line communication, and its communication medium is an object on which smart devices are placed, such as tables and desks. When more than two smart devices are placed on an object and one device wants to transmit a message to the other devices, the transmitting device generates a sequence of vibrations. The vibrations are propagated through the object on which the devices are placed. The receiving devices analyze their accelerometer readings to decode incoming messages. The proposed method can be the alternative communication method when general types of radio communication methods are not available. VibeComm is implemented on Android smartphones, and a comprehensive set of experiments is conducted to show its feasibility.

  3. Symmetry-broken effects on electron momentum spectroscopy caused by adiabatic vibration

    Science.gov (United States)

    Zhu, Yinghao; Ma, Xiaoguang; Lou, Wenhua; Wang, Meishan; Yang, Chuanlu

    2017-11-01

    The vibronic coupling effect is usually studied by invoking the breakdown of Born-Oppenheimer approximation. The present study shows that the symmetry-broken effect induced by nuclei vibrations can also lead strong impact on the electronic states under the framework of Born-Oppenheimer approximation. This adiabatic-invoking vibrational effect on electron momentum spectroscopy of ethylene (C2H4), ethane (C2H6) and methanol (CH3OH) was studied with quantum mechanical method. The results show that electron momentum spectroscopy of localized electrons, especially core electrons in axial symmetric geometry molecules can be affected unusually and strongly by several asymmetric vibrational modes.

  4. Prognostic and Remaining Life Prediction of Electronic Device under Vibration Condition Based on CPSD of MPI

    Directory of Open Access Journals (Sweden)

    Ying Chen

    2016-01-01

    Full Text Available Prognostic of electronic device under vibration condition can help to get information to assist in condition-based maintenance and reduce life-cycle cost. A prognostic and remaining life prediction method for electronic devices under random vibration condition is proposed. Vibration response is measured and monitored with acceleration sensor and OMA parameters, including vibration resonance frequency, especially first-order resonance frequency, and damping ratio is calculated with cross-power spectrum density (CPSD method and modal parameter identification (MPI algorithm. Steinberg vibration fatigue model which considers transmissibility factor is used to predict the remaining life of electronic component. Case study with a test board is carried out and remaining life is predicted. Results show that with this method the vibration response characteristic can be monitored and predicted.

  5. DFT studies on the vibrational and electronic spectra of acetylsalicylic acid

    Science.gov (United States)

    Ye, Yunfeng; Tang, Guodong; Han, Yonghong; Culnane, Lance F.; Zhao, Jianyin; Zhang, Yu

    2016-05-01

    The following is a theoretical and experimental study on the vibrational and electronic properties of acetylsalicylic acid (ASA). Vibrational information was obtained by FT-IR and Raman spectroscopy which agree well with harmonic vibrational frequency calculations. The calculations were carried out using density functional theory B3LYP methods with 6-311G** and LANL2DZ basis sets. The vibrational assignments were calculated by Gaussview. Absorption UV-Vis experiments of ASA reveal three maximum peaks at 203, 224 and 277 nm, which are in agreement with calculated electronic transitions using TD-B3LYP/6-311G**.

  6. Electronic Speckle Pattern Shearing Interferometry using Photopolymer Diffractive Optical Elements for Vibration Measurements

    OpenAIRE

    Mihaylova, Emilia; Naydenova, Izabela; Martin, Suzanne; Toal, Vincent

    2004-01-01

    Electronic speckle pattern shearing interferometry (ESPSI) is superior to Electronic speckle pattern interferometry (ESPI) when strain distribution, arising from object deformation or vibration, need to be measured. This is because shearography provides data directly related to the spatial derivatives of the displacement. Further development of ESPSI systems could be beneficial for wider application to the measurement of mechanical characteristics of vibrating objects. Two electronic speckle ...

  7. Vibrationally mediated control of single-electron transmission in weakly coupled molecule-metal junctions

    DEFF Research Database (Denmark)

    Olsen, Thomas; Schiøtz, Jakob

    2010-01-01

    We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the electronic state mediating the transmission. We will show that i....... As an example we perform a density-functional theory analysis of a benzene molecule between two Au(111) contacts and show that exciting a particular vibrational mode can give rise to transmission of a single electron....

  8. Vibrational Inelastic Electron Tunneling Spectroscopy of Surface Adsorbed Single Molecules at Sub-Kelvin Temperature

    OpenAIRE

    Jiang, Chi-Lun

    2015-01-01

    With a 600mk homebuilt UHV STM system, we studied molecular vibration at the solid surface with inelastic electron tunneling spectroscopy (IETS) of Acetylene single molecules adsorbed on Cu(100) surface and revealed five new vibrational modes that were previously inaccessible to STM-IETS at 8K temperature. The identification of vibrational IETS features with normalized conductance change (Δσ/σ) as low as 0.24% was demonstrated. Facilitated by the high energy resolution, we also revealed the a...

  9. Calculated low-energy electron-impact vibrational excitation cross sections for CO2 molecule

    CERN Document Server

    Laporta, V; Celiberto, R

    2016-01-01

    Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and widths are computed for each vibrational mode. The calculations assume decoupling between normal modes and employ the local complex potential model for the treatment of the nuclear dynamics, usually adopted for the electron-scattering involving diatomic molecules. Results are presented for excitation up to 10 vibrational levels in each mode and comparison with data present in the literature is discussed.

  10. Electron-Beam Mapping of Vibrational Modes with Nanometer Spatial Resolution.

    Science.gov (United States)

    Dwyer, C; Aoki, T; Rez, P; Chang, S L Y; Lovejoy, T C; Krivanek, O L

    2016-12-16

    We demonstrate that a focused beam of high-energy electrons can be used to map the vibrational modes of a material with a spatial resolution of the order of one nanometer. Our demonstration is performed on boron nitride, a polar dielectric which gives rise to both localized and delocalized electron-vibrational scattering, either of which can be selected in our off-axial experimental geometry. Our experimental results are well supported by our calculations, and should reconcile current controversy regarding the spatial resolution achievable in vibrational mapping with focused electron beams.

  11. Electron--impact resonant vibration excitation cross sections and rate coefficients for carbon monoxide

    CERN Document Server

    Laporta, V; Tennyson, J; Celiberto, R; 10.1088/0963-0252/21/4/045005

    2012-01-01

    Resonant vibrational and rotation-vibration excitation cross sections for electron-CO scattering are calculated in the 0-10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occur via the 2{\\Pi} shape resonance. Static exchange plus polarization calculations performed using the R-matrix method are used to estimate resonance positions and widths as functions of internuclear separation. The effects of nuclear motion are considered using a local complex potential model. Good agreement is obtained with available experimental data on excitation from the vibrational ground state. Excitation rates and cross sections are provided as a functions of the initial CO vibrational state for all ground state vibrational levels.

  12. Disentangling electronic and vibrational coherence in the Phycocyanin-645 light-harvesting complex

    CERN Document Server

    Richards, Gethin H; Curmi, Paul M G; Davis, Jeffrey A

    2013-01-01

    Energy transfer between chromophores in photosynthesis proceeds with near unity quantum efficiency. Understanding the precise mechanisms of these processes is made difficult by the complexity of the electronic structure and interactions with different vibrational modes. Two-dimensional spectroscopy has helped resolve some of the ambiguities and identified quantum effects that may be important for highly efficient energy transfer. Many questions remain, however, including whether the coherences observed are electronic and/or vibrational in nature and what role they play. We utilise a two-colour four-wave mixing experiment with control of the wavelength and polarization to selectively excite specific coherence pathways. For the light-harvesting complex PC645, from cryptophyte algae, we reveal and identify specific contributions from both electronic and vibrational coherences and determine an excited state structure based on two strongly-coupled electronic states and two vibrational modes. Separation of the cohe...

  13. Acoustic vibration modes and electron-lattice coupling in self-assembled silver nanocolumns.

    Science.gov (United States)

    Burgin, J; Langot, P; Arbouet, A; Margueritat, J; Gonzalo, J; Afonso, C N; Vallée, F; Mlayah, A; Rossell, M D; Van Tendeloo, G

    2008-05-01

    Using ultrafast spectroscopy, we investigated electron-lattice coupling and acoustic vibrations in self-assembled silver nanocolumns embedded in an amorphous Al2O3 matrix. The measured electron-lattice energy exchange time is smaller in the nanocolumns than in bulk silver, with a value very close to that of isolated nanospheres with comparable surface to volume ratio. Two vibration modes were detected and ascribed to the breathing and extensional mode of the nanocolumns, in agreement with numerical simulations.

  14. Nonequilibrium electron-vibration coupling and conductance fluctuations in a C-60 junction

    DEFF Research Database (Denmark)

    Ulstrup, Soren; Frederiksen, Thomas; Brandbyge, Mads

    2012-01-01

    displacement. Combined with a vibrational heating mechanism we construct a model from our results that explain the polarity-dependent two-level conductance fluctuations observed in recent scanning tunneling microscopy (STM) experiments [N. Neel et al., Nano Lett. 11, 3593 (2011)]. These findings highlight...... the significance of nonequilibrium effects in chemical bond formation/breaking and in electron-vibration coupling in molecular electronics....

  15. Vibration Isolation Platform for Long Range Optical Communications Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Optical communication links provide higher data transfer rates with lower mass, power, and volume than conventional radio-frequency links. For deep space...

  16. Wearable Vibration Based Computer Interaction and Communication System for Deaf

    Directory of Open Access Journals (Sweden)

    Mete Yağanoğlu

    2017-12-01

    Full Text Available In individuals with impaired hearing, determining the direction of sound is a significant problem. The direction of sound was determined in this study, which allowed hearing impaired individuals to perceive where sounds originated. This study also determined whether something was being spoken loudly near the hearing impaired individual. In this manner, it was intended that they should be able to recognize panic conditions more quickly. The developed wearable system has four microphone inlets, two vibration motor outlets, and four Light Emitting Diode (LED outlets. The vibration of motors placed on the right and left fingertips permits the indication of the direction of sound through specific vibration frequencies. This study applies the ReliefF feature selection method to evaluate every feature in comparison to other features and determine which features are more effective in the classification phase. This study primarily selects the best feature extraction and classification methods. Then, the prototype device has been tested using these selected methods on themselves. ReliefF feature selection methods are used in the studies; the success of K nearest neighborhood (Knn classification had a 93% success rate and classification with Support Vector Machine (SVM had a 94% success rate. At close range, SVM and two of the best feature methods were used and returned a 98% success rate. When testing our wearable devices on users in real time, we used a classification technique to detect the direction and our wearable devices responded in 0.68 s; this saves power in comparison to traditional direction detection methods. Meanwhile, if there was an echo in an indoor environment, the success rate increased; the echo canceller was disabled in environments without an echo to save power. We also compared our system with the localization algorithm based on the microphone array; the wearable device that we developed had a high success rate and it produced faster

  17. Directing the path of light-induced electron transfer at a molecular fork using vibrational excitation

    Science.gov (United States)

    Delor, Milan; Archer, Stuart A.; Keane, Theo; Meijer, Anthony J. H. M.; Sazanovich, Igor V.; Greetham, Gregory M.; Towrie, Michael; Weinstein, Julia A.

    2017-11-01

    Ultrafast electron transfer in condensed-phase molecular systems is often strongly coupled to intramolecular vibrations that can promote, suppress and direct electronic processes. Recent experiments exploring this phenomenon proved that light-induced electron transfer can be strongly modulated by vibrational excitation, suggesting a new avenue for active control over molecular function. Here, we achieve the first example of such explicit vibrational control through judicious design of a Pt(II)-acetylide charge-transfer donor-bridge-acceptor-bridge-donor 'fork' system: asymmetric 13C isotopic labelling of one of the two -C≡C- bridges makes the two parallel and otherwise identical donor→acceptor electron-transfer pathways structurally distinct, enabling independent vibrational perturbation of either. Applying an ultrafast UVpump(excitation)-IRpump(perturbation)-IRprobe(monitoring) pulse sequence, we show that the pathway that is vibrationally perturbed during UV-induced electron transfer is dramatically slowed down compared to its unperturbed counterpart. One can thus choose the dominant electron transfer pathway. The findings deliver a new opportunity for precise perturbative control of electronic energy propagation in molecular devices.

  18. Damage-free vibrational spectroscopy of biological materials in the electron microscope.

    Science.gov (United States)

    Rez, Peter; Aoki, Toshihiro; March, Katia; Gur, Dvir; Krivanek, Ondrej L; Dellby, Niklas; Lovejoy, Tracy C; Wolf, Sharon G; Cohen, Hagai

    2016-03-10

    Vibrational spectroscopy in the electron microscope would be transformative in the study of biological samples, provided that radiation damage could be prevented. However, electron beams typically create high-energy excitations that severely accelerate sample degradation. Here this major difficulty is overcome using an 'aloof' electron beam, positioned tens of nanometres away from the sample: high-energy excitations are suppressed, while vibrational modes of energies <1 eV can be 'safely' investigated. To demonstrate the potential of aloof spectroscopy, we record electron energy loss spectra from biogenic guanine crystals in their native state, resolving their characteristic C-H, N-H and C=O vibrational signatures with no observable radiation damage. The technique opens up the possibility of non-damaging compositional analyses of organic functional groups, including non-crystalline biological materials, at a spatial resolution of ∼10 nm, simultaneously combined with imaging in the electron microscope.

  19. Male Diaphorina citri searching responses to vibrational communication signals

    Science.gov (United States)

    Prototype devices have been developed that mimic D. citri female replies to male communication signals and lure males to a trap. The objective is to trap a high proportion of males that have landed on a host tree and have begun searching for females. This presentation describes the construction and ...

  20. Vibrational and Electronic Energy Transfer and Dissociation of Diatomic Molecules by Electron Collisions

    Science.gov (United States)

    Huo, Winifred M.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    At high altitudes and velocities equal to or greater than the geosynchronous return velocity (10 kilometers per second), the shock layer of a hypersonic flight will be in thermochemical nonequilibrium and partially ionized. The amount of ionization is determined by the velocity. For a trans atmospheric flight of 10 kilometers per second and at an altitude of 80 kilometers, a maximum of 1% ionization is expected. At a velocity of 12 - 17 kilometer per second, such as a Mars return mission, up to 30% of the atoms and molecules in the flow field will be ionized. Under those circumstances, electrons play an important role in determining the internal states of atoms and molecules in the flow field and hence the amount of radiative heat load and the distance it takes for the flow field to re-establish equilibrium. Electron collisions provide an effective means of transferring energy even when the electron number density is as low as 1%. Because the mass of an electron is 12,760 times smaller than the reduced mass of N2, its average speed, and hence its average collision frequency, is more than 100 times larger. Even in the slightly ionized regime with only 1% electrons, the frequency of electron-molecule collisions is equal to or larger than that of molecule-molecule collisions, an important consideration in the low density part of the atmosphere. Three electron-molecule collision processes relevant to hypersonic flows will be considered: (1) vibrational excitation/de-excitation of a diatomic molecule by electron impact, (2) electronic excitation/de-excitation, and (3) dissociative recombination in electron-diatomic ion collisions. A review of available data, both theory and experiment, will be given. Particular attention will be paid to tailoring the molecular physics to the condition of hypersonic flows. For example, the high rotational temperatures in a hypersonic flow field means that most experimental data carried out under room temperatures are not applicable. Also

  1. Influences of quantum mechanically mixed electronic and vibrational pigment states in 2D electronic spectra of photosynthetic systems: Strong electronic coupling cases

    CERN Document Server

    Fujihashi, Yuta; Ishizaki, Akihito

    2015-01-01

    In 2D electronic spectroscopy studies, long-lived quantum beats have recently been observed in photosynthetic systems, and it has been suggested that the beats are produced by quantum mechanically mixed electronic and vibrational states. Concerning the electronic-vibrational quantum mixtures, the impact of protein-induced fluctuations was examined by calculating the 2D electronic spectra of a weakly coupled dimer with vibrational modes in the resonant condition [J. Chem. Phys. 142, 212403 (2015)]. This analysis demonstrated that quantum mixtures of the vibronic resonance are rather robust under the influence of the fluctuations at cryogenic temperatures, whereas the mixtures are eradicated by the fluctuations at physiological temperatures. However, this conclusion cannot be generalized because the magnitude of the coupling inducing the quantum mixtures is proportional to the inter-pigment coupling. In this study, we explore the impact of the fluctuations on electronic-vibrational quantum mixtures in a strongl...

  2. Vibrationally Assisted Electron Transfer Mechanism of Olfaction: Myth or Reality?

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Chang, Po-Yao; Schulten, Klaus

    2012-01-01

    Smell is a vital sense for animals. The mainstream explanation of smell is based on recognition of the odorant molecules through characteristics of their surface, e.g., shape, but certain experiments suggest that such recognition is complemented by recognition of vibrational modes. According to t...

  3. Lumped Parameter Modeling for Rapid Vibration Response Prototyping and Test Correlation for Electronic Units

    Science.gov (United States)

    Van Dyke, Michael B.

    2013-01-01

    Present preliminary work using lumped parameter models to approximate dynamic response of electronic units to random vibration; Derive a general N-DOF model for application to electronic units; Illustrate parametric influence of model parameters; Implication of coupled dynamics for unit/board design; Demonstrate use of model to infer printed wiring board (PWB) dynamics from external chassis test measurement.

  4. Compact holographic optical element-based electronic speckle pattern interferometer for rotation and vibration measurements

    Science.gov (United States)

    Bavigadda, Viswanath; Moothanchery, Mohesh; Pramanik, Manojit; Mihaylova, Emilia; Toal, Vincent

    2017-03-01

    An out-of-plane sensitive electronic speckle pattern interferometer (ESPI) using holographic optical elements (HOEs) for studying rotations and vibrations is presented. Phase stepping is implemented by modulating the wavelength of the laser diode in a path length imbalanced interferometer. The time average ESPI method is used for vibration measurements. Some factors influencing the measurements accuracy are reported. Some advantages and limitations of the system are discussed.

  5. Selfconsistent vibrational and free electron kinetics for CO2 dissociation in cold plasmas

    Science.gov (United States)

    Capitelli, Mario

    2016-09-01

    The activation of CO2 by cold plasmas is receiving new theoretical interest thanks to two European groups. The Bogaerts group developed a global model for the activation of CO2 trying to reproduce the experimental values for DBD and microwave discharges. The approach of Pietanza et al was devoted to understand the dependence of electron energy distribution function (eedf) of pure CO2 on the presence of concentrations of electronically and vibrationally excited states taken as parameter. To understand the importance of the vibrational excitation in the dissociation process Pietanza et al compared an upper limit to the dissociation process from a pure vibrational mechanism (PVM) with the corresponding electron impact dissociation rate, the prevalence of the two models depending on the reduced electric field and on the choice of the electron molecule cross section database. Improvement of the Pietanza et al model is being considered by coupling the time dependent Boltzmann solver with the non equilibrium vibrational kinetics of asymmetric mode and with simplified plasma chemistry kinetics describing the ionization/recombination process and the excitation-deexcitation of a metastable level at 10.5eV. A new PVM mechanism is also considered. Preliminary results, for both discharge and post discharge conditions, emphasize the action of superelastic collisions involving both vibrationally and electronically excited states in affecting the eedf. The new results can be used to plan a road map for future developments of numerical codes for rationalizing existing experimental values, as well as, for indicating new experimental situations.

  6. Smart Woven Fabrics With Portable And Wearable Vibrating Electronics

    Directory of Open Access Journals (Sweden)

    Özdemir Hakan

    2015-06-01

    Full Text Available The portable and wearable instrumented fabrics capable of measuring biothermal variable is essential for drivers, especially long-distance drivers. Here we report on portable and wearable devices that are able to read the temperature of human body within the woven fabric. The sensory function of the fabric is achieved by temperature sensors, soldered on conductive threads coated with cotton. The presence of stainless steel wires gives these materials conductive properties, enabling the detection of human body temperature and transmitting the signal form sensors to the motors on the fabric. When body temperature decreases, hardware/software platforms send a signal to the vibration motors in order to stimulate the driver. The ‘smart woven fabric’-sensing architecture can be divided into two parts: a textile platform, where portable and wearable devices acquire thermal signals, and hardware/software platforms, to which a sensor sends the acquired data, which send the signals to the vibration motors.

  7. Mode-selective vibrational modulation of charge transport in organic electronic devices

    KAUST Repository

    Bakulin, Artem A.

    2015-08-06

    The soft character of organic materials leads to strong coupling between molecular, nuclear and electronic dynamics. This coupling opens the way to influence charge transport in organic electronic devices by exciting molecular vibrational motions. However, despite encouraging theoretical predictions, experimental realization of such approach has remained elusive. Here we demonstrate experimentally that photoconductivity in a model organic optoelectronic device can be modulated by the selective excitation of molecular vibrations. Using an ultrafast infrared laser source to create a coherent superposition of vibrational motions in a pentacene/C60 photoresistor, we observe that excitation of certain modes in the 1,500–1,700 cm−1 region leads to photocurrent enhancement. Excited vibrations affect predominantly trapped carriers. The effect depends on the nature of the vibration and its mode-specific character can be well described by the vibrational modulation of intermolecular electronic couplings. This presents a new tool for studying electron–phonon coupling and charge dynamics in (bio)molecular materials.

  8. Electronic Payments using Mobile Communication Devices

    NARCIS (Netherlands)

    Waaij, B.D. van der; Siljee, B.I.J.; Broekhuijsen, B.J.; Ponsioen, C.; Maas, A.; Aten, R.M.; Hoepman, J.H.; Loon, J.H. van; Smit, M.

    2009-01-01

    A method of making a payment uses a first mobile communication device (1) and a second mobile communication device (2), each mobile communication device being provided with a respective near field communication unit (11, 21) and at least one of the mobile communication devices being provided with an

  9. Full characterization of vibrational coherence in a porphyrin chromophore by two-dimensional electronic spectroscopy

    OpenAIRE

    Valduga de Almeida Camargo, Franco; Anderson, Harry; Meech, Steve; Heisler, Ismael

    2015-01-01

    In this work we present experimental and calculated two-dimensional electronic spectra for a 5,15-bisalkynyl porphyrin chromophore. The lowest energy electronic Qy transition couples mainly to a single 380 cm–1 vibrational mode. The two-dimensional electronic spectra reveal diagonal and cross peaks which oscillate as a function of population time. We analyze both the amplitude and phase distribution of this main vibronic transition as a function of excitation and detection frequencies. Even t...

  10. Vibrational circular dichroism spectroscopy of a spin-triplet bis-(biuretato) cobaltate(III) coordination compound with low-lying electronic transitions

    DEFF Research Database (Denmark)

    Johannessen, Christian; Thulstrup, Peter W.

    2007-01-01

    Vibrational absorption (VA) and vibrational circular dichroism (VCD) spectroscopy was applied in the analysis of vibrational and low lying electronic transitions of a triplet ground state cobalt(III) coordination compound. The spectroscopic measurements were performed on the tetrabutylammonium salt...

  11. Single-molecule electronics: Cooling individual vibrational modes by the tunneling current.

    Science.gov (United States)

    Lykkebo, Jacob; Romano, Giuseppe; Gagliardi, Alessio; Pecchia, Alessandro; Solomon, Gemma C

    2016-03-21

    Electronic devices composed of single molecules constitute the ultimate limit in the continued downscaling of electronic components. A key challenge for single-molecule electronics is to control the temperature of these junctions. Controlling heating and cooling effects in individual vibrational modes can, in principle, be utilized to increase stability of single-molecule junctions under bias, to pump energy into particular vibrational modes to perform current-induced reactions, or to increase the resolution in inelastic electron tunneling spectroscopy by controlling the life-times of phonons in a molecule by suppressing absorption and external dissipation processes. Under bias the current and the molecule exchange energy, which typically results in heating of the molecule. However, the opposite process is also possible, where energy is extracted from the molecule by the tunneling current. Designing a molecular "heat sink" where a particular vibrational mode funnels heat out of the molecule and into the leads would be very desirable. It is even possible to imagine how the vibrational energy of the other vibrational modes could be funneled into the "cooling mode," given the right molecular design. Previous efforts to understand heating and cooling mechanisms in single molecule junctions have primarily been concerned with small models, where it is unclear which molecular systems they correspond to. In this paper, our focus is on suppressing heating and obtaining current-induced cooling in certain vibrational modes. Strategies for cooling vibrational modes in single-molecule junctions are presented, together with atomistic calculations based on those strategies. Cooling and reduced heating are observed for two different cooling schemes in calculations of atomistic single-molecule junctions.

  12. Radiation Hard Electronics for Advanced Communication Systems Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Advanced reconfigurable/reprogrammable communication systems will require use of commercial sub 100 nm electronics. Legacy radiation tolerant circuits fail to...

  13. A Monte Carlo calculation of subexcitation and vibrationally-relaxing electron spectra in irradiated liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Cobut, V.; Frongillo, Y.; Jay-Gerin, J.-P. (Sherbrooke Univ., PQ (Canada). Faculte de Medecine); Patau, J.-P. (Toulouse-3 Univ., 31 (France))

    1992-12-01

    An energy spectrum of ''subexcitation electrons'' produced in liquid water by electrons with initial energies of a few keV is obtained by using a Monte Carlo transport simulation calculation. It is found that the introduction of vibrational-excitation cross sections leads to the appearance of a sharp peak in the probability density function near the electronic-excitation threshold. Electrons contributing to this peak are shown to be more naturally described if a novel energy spectrum, that we propose to name ''vibrationally-relaxing electron'' spectrum, is introduced. The corresponding distribution function is presented, and an empirical expression of it is given. (author).

  14. Rate coefficients for dissociative attachment and resonant electron-impact dissociation involving vibrationally excited O{sub 2} molecules

    Energy Technology Data Exchange (ETDEWEB)

    Laporta, V. [Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari, Italy and Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom); Celiberto, R. [Dipartimento di Ingegneria Civile, Ambientale, del Territorio, Edile e di Chimica, Politecnico di Bari, Italy and Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari (Italy); Tennyson, J. [Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)

    2014-12-09

    Rate coefficients for dissociative electron attachment and electron-impact dissociation processes, involving vibrationally excited molecular oxygen, are presented. Analytical fits of the calculated numerical data, useful in the applications, are also provided.

  15. Using consumer electronic devices to estimate whole-body vibration exposure.

    Science.gov (United States)

    Wolfgang, Rebecca; Burgess-Limerick, Robin

    2014-01-01

    The cost and complexity of commercially available devices for measuring whole-body vibration is a barrier to the systematic collection of the information required to manage this hazard at workplaces. The potential for a consumer electronic device to be used to estimate whole-body vibration was assessed by use of an accelerometer calibrator, and by collecting 42 simultaneous pairs of measurements from a fifth-generation iPod Touch and one of two gold standard vibration measurement devices (Svantech SV111 [Svantech, Warsaw, Poland] or Brüel & Kjær 4447 [Brüel & Kjær Sound & Vibration Measurement A/S, Nærum, Denmark]) while driving light vehicles on a variety of different roadway surfaces. While sampling rate limitations make the accelerometer data collected from the iPod Touch unsuitable for frequency analysis, the vibration amplitudes recorded are sufficiently accurate (errors less than 0.1 m/s(2)) to assist workplaces manage whole-body vibration exposures.

  16. Bibliography on electron collisions with molecules: rotational and vibrational excitations, 1980-2000

    Energy Technology Data Exchange (ETDEWEB)

    Itikawa, Yukikazu [Institute of Space and Astronautical Science, Sagamihara, Kanagawa (Japan)

    2001-04-01

    A list of papers reporting cross sections for electron-impact excitations of rotational and vibrational states of molecules is presented. The list includes both the theoretical and the experimental papers published in 1980-2000. An index by molecular species is provided at the end of the bibliography. (author)

  17. Vibrational excitation resulting from electron capture in LUMO of F 2 ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 124; Issue 1. Vibrational excitation resulting from electron capture in LUMO of F2 and HCl - A treatment using the time-dependent wave packet approach. Bhavesh K Shandilya Manabendra Sarma Satrajit Adhikari Manoj K Mishra. Volume 124 Issue 1 January 2012 ...

  18. The Impact of Electronic Communication Technology on Written Language

    Science.gov (United States)

    Hamzah, Mohd. Sahandri Gani B.; Ghorbani, Mohd. Reza; Abdullah, Saifuddin Kumar B.

    2009-01-01

    Communication technology is changing things. Language is no exception. Some language researchers argue that language is deteriorating due to increased use in electronic communication. The present paper investigated 100 randomly selected electronic mails (e-mails) and 50 short messaging system (SMS) messages of a representative sample of…

  19. Advances in Electronic Commerce, Web Application and Communication v.2

    CERN Document Server

    Lin, Sally; Second International Conference on Electronic Commerce, Web Application and Communication (ECWAC 2012)

    2012-01-01

    ECWAC2012 is an integrated conference devoted to Electronic Commerce, Web Application and Communication. In the this proceedings you can find the carefully reviewed scientific outcome of the second International Conference on Electronic Commerce, Web Application and Communication (ECWAC 2012) held at March 17-18,2012  in Wuhan, China, bringing together researchers from all around the world in the field.

  20. Advances in Electronic Commerce, Web Application and Communication v.1

    CERN Document Server

    Lin, Sally; Second International Conference on Electronic Commerce, Web Application and Communication (ECWAC 2012)

    2012-01-01

    ECWAC2012 is an integrated conference devoted to Electronic Commerce, Web Application and Communication. In the this proceedings you can find the carefully reviewed scientific outcome of the second International Conference on Electronic Commerce, Web Application and Communication (ECWAC 2012) held at March 17-18,2012  in Wuhan, China, bringing together researchers from all around the world in the field.

  1. The Effects of Electronic Communication on American Sign Language

    Science.gov (United States)

    Schneider, Erin; Kozak, L. Viola; Santiago, Roberto; Stephen, Anika

    2012-01-01

    Technological and language innovation often flow in concert with one another. Casual observation by researchers has shown that electronic communication memes, in the form of abbreviations, have found their way into spoken English. This study focuses on the current use of electronic modes of communication, such as cell smartphones, and e-mail, and…

  2. 5th International Conference on Electronics, Communications and Networks

    CERN Document Server

    2016-01-01

    This book comprises peer-reviewed contributions presented at the 5th International Conference on Electronics, Communications and Networks (CECNet 2015), held in Shanghai, China, 12-15 December, 2015. It includes new multi-disciplinary topics spanning a unique depth and breadth of cutting-edge research areas in Electronic Engineering, Communications and Networks, and Computer Technology. More generally, it is of interest to academics, students and professionals involved in Consumer Electronics Technology, Communication Engineering and Technology, Wireless Communication Systems and Technology, and Computer Engineering and Technology.

  3. A New Vibration Measurement Procedure for On-Line Quality Control of Electronic Devices

    Directory of Open Access Journals (Sweden)

    Gian Marco Revel

    2002-01-01

    Full Text Available In this paper the problem of experimentally testing the mechanical reliability of electronic components for quality control is approached. In general, many tests are performed on electronic devices (personal computers, power supply units, lamps, etc., according to the relevant international standards (IEC, in order to verify their resistance to shock and vibrations, but these are mainly “go no-go” experiments, performed on few samples taken from the production batches.

  4. Possible interaction between thermal electrons and vibrationally excited N2 in the lower E-region

    Directory of Open Access Journals (Sweden)

    K.-I. Oyama

    2011-03-01

    Full Text Available As one of the tasks to find the energy source(s of thermal electrons, which elevate(s electron temperature higher than neutral temperature in the lower ionosphere E-region, energy distribution function of thermal electron was measured with a sounding rocket at the heights of 93–131 km by the applying second harmonic method. The energy distribution function showed a clear hump at the energy of ~0.4 eV. In order to find the reason of the hump, we conducted laboratory experiment. We studied difference of the energy distribution functions of electrons in thermal energy range, which were measured with and without EUV radiation to plasma of N2/Ar and N2/O2 gas mixture respectively. For N2/Ar gas mixture plasma, the hump is not clearly identified in the energy distribution of thermal electrons. On the other hand for N2/O2 gas mixture, which contains vibrationally excited N2, a clear hump is found when irradiated by EUV. The laboratory experiment seems to suggest that the hump is produced as a result of interaction between vibrationally excited N2 and thermal electrons, and this interaction is the most probable heating source for the electrons of thermal energy range in the lower E-region. It is also suggested that energy distribution of the electrons in high energy part may not be Maxwellian, and DC probe measures the electrons which are non Maxwellian, and therefore "electron temperature" is calculated higher.

  5. The separation of vibrational coherence from ground- and excited-electronic states in P3HT film

    KAUST Repository

    Song, Yin

    2015-06-07

    © 2015 AIP Publishing LLC. Concurrence of the vibrational coherence and ultrafast electron transfer has been observed in polymer/fullerene blends. However, it is difficult to experimentally investigate the role that the excited-state vibrational coherence plays during the electron transfer process since vibrational coherence from the ground- and excited-electronic states is usually temporally and spectrally overlapped. Here, we performed 2-dimensional electronic spectroscopy (2D ES) measurements on poly(3-hexylthiophene) (P3HT) films. By Fourier transforming the whole 2D ES datasets (S (λ 1, T∼ 2, λ 3)) along the population time (T∼ 2) axis, we develop and propose a protocol capable of separating vibrational coherence from the ground- and excited-electronic states in 3D rephasing and nonrephasing beating maps (S (λ 1, ν∼ 2, λ 3)). We found that the vibrational coherence from pure excited electronic states appears at positive frequency (+ ν∼ 2) in the rephasing beating map and at negative frequency (- ν∼ 2) in the nonrephasing beating map. Furthermore, we also found that vibrational coherence from excited electronic state had a long dephasing time of 244 fs. The long-lived excited-state vibrational coherence indicates that coherence may be involved in the electron transfer process. Our findings not only shed light on the mechanism of ultrafast electron transfer in organic photovoltaics but also are beneficial for the study of the coherence effect on photoexcited dynamics in other systems.

  6. Vibrational and optical spectroscopies integrated with environmental transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Picher, Matthieu; Mazzucco, Stefano [Center for Nanoscale Science and Technology, National Institute of Standards and Technology, Gaithersburg, MD 20899-6203 (United States); Institute for Research in Electronics and Applied Physics, University of Maryland, College Park, MD 20740 (United States); Blankenship, Steve [Center for Nanoscale Science and Technology, National Institute of Standards and Technology, Gaithersburg, MD 20899-6203 (United States); Sharma, Renu, E-mail: renu.sharma@nist.gov [Center for Nanoscale Science and Technology, National Institute of Standards and Technology, Gaithersburg, MD 20899-6203 (United States)

    2015-03-15

    Here, we present a measurement platform for collecting multiple types of spectroscopy data during high-resolution environmental transmission electron microscopy observations of dynamic processes. Such coupled measurements are made possible by a broadband, high-efficiency, free-space optical system. The critical element of the system is a parabolic mirror, inserted using an independent hollow rod and placed below the sample holder which can focus a light on the sample and/or collect the optical response. We demonstrate the versatility of this optical setup by using it to combine in situ atomic-scale electron microscopy observations with Raman spectroscopy. The Raman data is also used to measure the local temperature of the observed sample area. Other applications include, but are not limited to: cathodo- and photoluminescence spectroscopy, and use of the laser as a local, high-rate heating source. - Highlights: • Broadband, high-efficiency design adaptable to other electron microscopes. • Raman spectroscopy integrated with environmental transmission electron microscopy. • Raman spectra peak frequency shifts enable measurement of local sample temperature. • Multiple types of optical spectroscopy enabled, e.g. cathodoluminescence.

  7. Correlating electronic and vibrational motions in charge transfer systems

    Energy Technology Data Exchange (ETDEWEB)

    Khalil, Munira [Univ. of Washington, Seattle, WA (United States)

    2014-06-27

    The goal of this research program was to measure coupled electronic and nuclear motions during photoinduced charge transfer processes in transition metal complexes by developing and using novel femtosecond spectroscopies. The scientific highlights and the resulting scientific publications from the DOE supported work are outlined in the technical report.

  8. Electronic speckle pattern shearing interferometry using photopolymer diffractive optical elements for vibration measurements

    Science.gov (United States)

    Mihaylova, Emilia M.; Naydenova, Izabela; Martin, Suzanne; Toal, Vincent

    2004-06-01

    Electronic speckle pattern shearing interferometry (ESPSI) is superior to Electronic speckle pattern interferometry (ESPI) when strain distribution, arising from object deformation or vibration, need to be measured. This is because shearography provides data directly related to the spatial derivatives of the displacement. Further development of ESPSI systems could be beneficial for wider application to the measurement of mechanical characteristics of vibrating objects. Two electronic speckle pattern shearing interferometers (ESPSI) suitable for vibration measurements are presented. In both ESPSI systems photopolymer holographic gratings are used to shear the images and to control the size of the shear. The holographic gratings are recorded using an acrylamide-based photopolymer material. Since the polymerization process occurs during recording, the holograms are produced without any development or processing. The ESPSI systems with photopolymer holographic gratings are simple and compact. Introducing photopolymer holographic gratings in ESPSI gives the advantage of using high aperture optical elements at relatively low cost. It is demonstrated that both ESPSI system can be used for vibration measurements. The results obtained are promising for future applications of the systems for modal analysis.

  9. Translational, rotational, vibrational and electron temperatures of a gliding arc discharge.

    Science.gov (United States)

    Zhu, Jiajian; Ehn, Andreas; Gao, Jinlong; Kong, Chengdong; Aldén, Marcus; Salewski, Mirko; Leipold, Frank; Kusano, Yukihiro; Li, Zhongshan

    2017-08-21

    Translational, rotational, vibrational and electron temperatures of a gliding arc discharge in atmospheric pressure air were experimentally investigated using in situ, non-intrusive optical diagnostic techniques. The gliding arc discharge was driven by a 35 kHz alternating current (AC) power source and operated in a glow-type regime. The two-dimensional distribution of the translational temperature (Tt) of the gliding arc discharge was determined using planar laser-induced Rayleigh scattering. The rotational and vibrational temperatures were obtained by simulating the experimental spectra. The OH A-X (0, 0) band was used to simulate the rotational temperature (Tr) of the gliding arc discharge whereas the NO A-X (1, 0) and (0, 1) bands were used to determine its vibrational temperature (Tv). The instantaneous reduced electric field strength E/N was obtained by simultaneously measuring the instantaneous length of the plasma column, the discharge voltage and the translational temperature, from which the electron temperature (Te) of the gliding arc discharge was estimated. The uncertainties of the translational, rotational, vibrational and electron temperatures were analyzed. The relations of these four different temperatures (Te>Tv>Tr >Tt) suggest a high-degree non-equilibrium state of the gliding arc discharge.

  10. Non-electronic communication aids for people with complex communication needs.

    Science.gov (United States)

    Iacono, Teresa; Lyon, Katie; West, Denise

    2011-10-01

    Non-electronic communication aids provide one form of augmentative and alternative communication (AAC) for people with complex communication needs. The aim here was to explore non-electronic communication aids as one AAC option and research challenges. This aim was addressed by reviewing funding for the provision of AAC systems, data from an Australian pilot project providing non-electronic communication aids, an audit of aided AAC published studies (2000-2009), and discussion of the review literature. Combined, these sources indicate that although there is great demand for non-electronic communication aids, funding schemes, both in Australia and internationally, have focused on electronic communication aids. Such funding has usually failed to meet the total device costs and has not provided for adequate speech-language pathology support. Data from the pilot indicated the demand for non-electronic communication aids, and patterns suggest potential factors that govern the types selected. Despite the high demand for non-electronic aids, the research literature has tended to focus on electronic communication aids, including within intervention studies and addressing design features and long-term outcomes. Concerns about ensuring that AAC systems are chosen according to the assessed needs of individuals are discussed within the context of limitations in outcomes research and appropriate outcome measures.

  11. Excitation of vibrational quanta in furfural by intermediate-energy electrons

    Energy Technology Data Exchange (ETDEWEB)

    Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG (Brazil); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG (Brazil); Costa, R. F. da [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, 13083-859 São Paulo (Brazil); Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, 09210-580 São Paulo (Brazil); Varella, M. T. do N. [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, São Paulo (Brazil); Bettega, M. H. F. [Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil); Lima, M. A. P. [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, 13083-859 São Paulo (Brazil); García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); and others

    2015-12-14

    We report cross sections for electron-impact excitation of vibrational quanta in furfural, at intermediate incident electron energies (20, 30, and 40 eV). The present differential cross sections are measured over the scattered electron angular range 10°–90°, with corresponding integral cross sections subsequently being determined. Furfural is a viable plant-derived alternative to petrochemicals, being produced via low-temperature plasma treatment of biomass. Current yields, however, need to be significantly improved, possibly through modelling, with the present cross sections being an important component of such simulations. To the best of our knowledge, there are no other cross sections for vibrational excitation of furfural available in the literature, so the present data are valuable for this important molecule.

  12. Electronic Properties of Si-Hx Vibrational Modes at Si Waveguide Interface.

    Science.gov (United States)

    Bashouti, Muhammad Y; Yousefi, Peyman; Ristein, Jürgen; Christiansen, Silke H

    2015-10-01

    Attenuated total reflectance (ATR) and X-ray photoelectron spectroscopy in suite with Kelvin probe were conjugated to explore the electronic properties of Si-Hx vibrational modes by developing Si waveguide with large dynamic detection range compared with conventional IR. The Si 2p emission and work-function related to the formation and elimination of Si-Hx bonds at Si surfaces are monitored based on the detection of vibrational mode frequencies. A transition between various Si-Hx bonds and thus related vibrational modes is monitored for which effective momentum transfer could be demonstrated. The combination of the aforementioned methods provides for results that permit a model for the kinetics of hydrogen termination of Si surfaces with time and advanced surface characterizing of hybrid-terminated semiconducting solids.

  13. Vibrational Inelastic Electron Tunneling Spectroscopy of Single Acetylene Molecules Adsorbed on Copper (100) Surface

    OpenAIRE

    Jiang, Chi-Lun

    2015-01-01

    With a 600mk homebuilt UHV STM system, we studied molecular vibration at the solid surface with inelastic electron tunneling spectroscopy (IETS) of Acetylene single molecules adsorbed on Cu(100) surface. The identification of vibrational IETS features with normalized conductance change (Δσ/σ) as low as 0.24% in dI2/d2V spectra was demonstrated. Five vibrational modes with energy level at 117.70meV (Δσ/σ =0.42%), 84.07meV (Δσ/σ =0.24%), 58.46meV (Δσ/σ =1.18%), 34.80meV (Δσ/σ =0.65% ) and 22.1...

  14. Translational, rotational, vibrational and electron temperatures of a gliding arc discharge

    DEFF Research Database (Denmark)

    Zhu, Jiajian; Ehn, Andreas; Gao, Jinlong

    2017-01-01

    Translational, rotational, vibrational and electron temperatures of a gliding arc discharge in atmospheric pressure air were experimentally investigated using in situ, non-intrusive optical diagnostic techniques. The gliding arc discharge was driven by a 35 kHz alternating current (AC) power source...... and operated in a glow-type regime. The two-dimensional distribution of the translational temperature (Tt) of the gliding arc discharge was determined using planar laser-induced Rayleigh scattering. The rotational and vibrational temperatures were obtained by simulating the experimental spectra. The OH A–X (0......, 0) band was used to simulate the rotational temperature (Tr) of the gliding arc discharge whereas the NO A–X (1, 0) and (0, 1) bands were used to determine its vibrational temperature (Tv). The instantaneous reduced electric field strength E/N was obtained by simultaneously measuring...

  15. Trapping of an electron due to molecular vibrations

    Science.gov (United States)

    Narevicius; Moiseyev

    2000-02-21

    Here we first show that the nuclear motion of H-2 generates a continuum of autoionization resonance states. The interference between them increases the lifetime of the trapped electron in the e(-)/H(2) scattering experiments and leads to asymmetric oscillations in the phase of the excitation probability amplitude. This collective coherent interference resonance phenomenon is very different from any known mechanism in quantum mechanics which reveals the fingerprints of overlapping resonances in scattering cross section and results from the non-Hermitian properties of the H-2 Hamiltonian.

  16. Electron-Vibration Coupling in Molecular Materials: Assignment of Vibronic Modes from Photoelectron Momentum Mapping.

    Science.gov (United States)

    Graus, M; Grimm, M; Metzger, C; Dauth, M; Tusche, C; Kirschner, J; Kümmel, S; Schöll, A; Reinert, F

    2016-04-08

    Electron-phonon coupling is one of the most fundamental effects in condensed matter physics. We here demonstrate that photoelectron momentum mapping can reveal and visualize the coupling between specific vibrational modes and electronic excitations. When imaging molecular orbitals with high energy resolution, the intensity patterns of photoelectrons of the vibronic sidebands of molecular states show characteristic changes due to the distortion of the molecular frame in the vibronically excited state. By comparison to simulations, an assignment of specific vibronic modes is possible, thus providing unique information on the coupling between electronic and vibronic excitation.

  17. First-Principles Vibrational Electron Energy Loss Spectroscopy of β -Guanine

    Science.gov (United States)

    Radtke, G.; Taverna, D.; Lazzeri, M.; Balan, E.

    2017-07-01

    A general approach to model vibrational electron energy loss spectra obtained using an electron beam positioned away from the specimen is presented. The energy-loss probability of the fast electron is evaluated using first-principles quantum mechanical calculations (density functional theory) of the dielectric response of the specimen. The validity of the method is assessed using recently measured anhydrous β -guanine, an important molecular solid used by animals to produce structural colors. The good agreement between theory and experiments lays the basis for a quantitative interpretation of this spectroscopy in complex systems.

  18. Excitation of the lowest CO2 vibrational states by electrons in hypersonic boundary layers

    Science.gov (United States)

    Armenise, I.

    2017-07-01

    The state-to-state vibrational kinetics of a CO2/O2/CO/C/O/e- mixture in a hypersonic boundary layer under conditions compatible with the Mars re-entry is studied. The model adopted treats three CO2 modes (the two degenerated bending modes are approximated as a unique one) as not independent ones. Vibrational-translational transitions in the bending mode, inter-mode exchanges within CO2 molecule and between molecules of different chemical species as well as dissociation-recombination reactions are considered. Attention is paid to the electron-CO2 collisions that cause transitions from the ground vibrational state, CO2(0,0,0), to the first excited ones, CO2(1,0,0), CO2(0,1,0) and CO2(0,0,1). The corresponding processes rate coefficients are obtained starting from the electron energy distribution function, calculated either as an equilibrium Boltzmann distribution at the local temperature or by solving the Boltzmann equation. Results obtained either neglecting or including in the kinetic scheme the electron-CO2 collisions are compared and explained by analysing the rate coefficients of the electron-CO2 collisions.

  19. Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra.

    Science.gov (United States)

    Baiardi, A; Paoloni, L; Barone, V; Zakrzewski, V G; Ortiz, J V

    2017-07-11

    The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Because of the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain a reliable reproduction of the spectra. With the aim of defining a robust computational protocol, a general time-independent formulation to compute different kinds of vibrationally resolved electronic spectra has been generalized to also support photoelectron spectroscopy. The electronic structure data underlying the simulation are computed using different electron propagator approaches. In addition to the more standard approaches, a new and robust implementation of the second-order self-energy approximation of the electron propagator based on a transition operator reference (TOEP2) is presented. To validate our implementation, a series of molecules has been used as test cases. The result of the simulations shows that, for ultraviolet photoionization spectra, the more accurate nondiagonal approaches are needed to obtain a reliable reproduction of vertical ionization energies but that diagonal approaches are sufficient for energy gradients and pole strengths. For X-ray photoelectron spectroscopy, the TOEP2 approach, besides being more efficient, is also the most accurate in the reproduction of both vertical ionization energies and vibrationally resolved bandshapes.

  20. Ultrafast Control of the electronic phase of a manganite viamode-selective vibrational excitation

    Energy Technology Data Exchange (ETDEWEB)

    Rini, Matteo; Tobey, Ra' anan I.; Dean, Nicky; Tokura, Yoshinori; Schoenlein, Robert W.; Cavalleri, Andrea

    2007-05-01

    Controlling a phase of matter by coherently manipulatingspecific vibrational modes has long been an attractive (yet elusive) goalfor ultrafast science. Solids with strongly correlated electrons, inwhich even subtle crystallographic distortions can result in colossalchanges of the electronic and magnetic properties, could be directedbetween competing phases by such selective vibrational excitation. Inthis way, the dynamics of the electronic ground state of the systembecome accessible, and new insight into the underlying physics might begained. Here we report the ultrafast switching of the electronic phase ofa magnetoresistive manganite via direct excitation of a phonon mode at 71meV (17 THz). A prompt, five-order-of-magnitude drop in resistivity isobserved, associated with a non-equilibrium transition from the stableinsulating phase to a metastable metallic phase. In contrast withlight-induced, and current-driven phase transitions, the vibrationallydriven bandgap collapse observed here is not related to hot-carrierinjection and is uniquely attributed to a large-amplitude Mn-Odistortion. This corresponds to a perturbation of theperovskite-structure tolerance factor, which in turn controls theelectronic bandwidth via inter-site orbital overlap. Phase control bycoherent manipulation of selected metal--oxygen phonons should findextensive application in other complex solids--notably in copper oxidesuperconductors, in which the role of Cu-O vibrations on the electronicproperties is currently controversial.

  1. Patient–physician communication regarding electronic cigarettes

    Directory of Open Access Journals (Sweden)

    Michael B. Steinberg

    2015-01-01

    Discussion: Physician communication about e-cigarettes may shape patients' perceptions about the products. More research is needed to explore the type of information that physicians share with their patients regarding e-cigarettes and harm reduction.

  2. Structural, electronic, vibrational and optical properties of Bin clusters

    Science.gov (United States)

    Liang, Dan; Shen, Wanting; Zhang, Chunfang; Lu, Pengfei; Wang, Shumin

    2017-10-01

    The neutral, anionic and cationic bismuth clusters with the size n up to 14 are investigated by using B3LYP functional within the regime of density functional theory and the LAN2DZ basis set. By analysis of the geometries of the Bin (n = 2-14) clusters, where cationic and anionic bismuth clusters are largely similar to those of neutral ones, a periodic effect by adding units with one to four atoms into smaller cluster to form larger cluster is drawn for the stable structures of bismuth clusters. An even-odd alteration is shown for the properties of the clusters, such as the calculated binding energies and dissociation energies, as well as frontier orbital energies, electron affinities, ionization energies. All the properties indicate that the Bi4 cluster is the most possible existence in bismuth-containing materials, which supports the most recent experiment. The orbital compositions, infrared and Raman activities and the ultraviolet absorption of the most possible tetramer bismuth cluster are given in detail to reveal the periodic tendency of adding bismuth atoms and the stability of tetramer bismuth cluster.

  3. Analysis of vibrational, structural, and electronic properties of rivastigmine by density functional theory

    Science.gov (United States)

    Prasad, O.; Sinha, L.; Misra, N.; Narayan, V.; Kumar, N.; Kumar, A.

    2010-09-01

    The present work deals with the structural, electronic, and vibrational analysis of rivastigmine. Rivastigmine, an antidementia medicament, is credited with significant therapeutic effects on the cognitive, functional, and behavioural problems that are commonly associated with Alzheimer’s dementia. For rivastigmine, a number of minimum energy conformations are possible. The geometry of twelve possible conformers has been analyzed and the most stable conformer was further optimized at a higher basis set. The electronic properties and vibrational frequencies were then calculated using a density functional theory at the B3LYP level with the 6-311+G(d, p) basis set. The different molecular surfaces have also been drawn to understand the activity of the molecule. A narrower frontier orbital energy gap in rivastigmine makes it softer and more reactive than water and dimethylfuran. The calculated value of the dipole moment is 2.58 debye.

  4. Electron energy and vibrational distribution functions of carbon monoxide in nanosecond atmospheric discharges and microsecond afterglows

    Science.gov (United States)

    Pietanza, L. D.; Colonna, G.; Capitelli, M.

    2017-12-01

    Nanopulse atmospheric carbon monoxide discharges and corresponding afterglows have been investigated in a wide range of applied reduced electric field (130 kinetics of vibrational and electronic excited states as well as to a simplified plasma chemistry for the different species formed during the activation of CO. The molar fraction of electronically excited states generated in the discharge is sufficient to create structures in the EEDF in the afterglow regime. On the other hand, only for long duration pulses (i.e. 50 ns), non-equilibrium vibrational distributions can be observed especially in the afterglow. The trend of the results for the case study E/N = 200 Td, \\text{pulse}=2$ ns is qualitatively and quantitatively similar to the corresponding case for CO2 implying that the activation of CO2 by cold plasmas should take into account the kinetics of formed CO with the same accuracy as the CO2 itself.

  5. Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

    NARCIS (Netherlands)

    Alling, B.; Kormann, F.H.W.; Grabowski, B; Glensk, A; Abrikosov, I.A.

    2016-01-01

    We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribution of local magnetic moments at finite

  6. 78 FR 1247 - Certain Electronic Devices, Including Wireless Communication Devices, Tablet Computers, Media...

    Science.gov (United States)

    2013-01-08

    ... COMMISSION Certain Electronic Devices, Including Wireless Communication Devices, Tablet Computers, Media... importation of certain electronic devices, including wireless communication devices, tablet computers, media... United States after importation of certain electronic devices, including wireless communication devices...

  7. Secure electronic commerce communication system based on CA

    Science.gov (United States)

    Chen, Deyun; Zhang, Junfeng; Pei, Shujun

    2001-07-01

    In this paper, we introduce the situation of electronic commercial security, then we analyze the working process and security for SSL protocol. At last, we propose a secure electronic commerce communication system based on CA. The system provide secure services such as encryption, integer, peer authentication and non-repudiation for application layer communication software of browser clients' and web server. The system can implement automatic allocation and united management of key through setting up the CA in the network.

  8. Cross Sections and Rate Coefficients for Vibrational Excitation of HeH+ Molecule by Electron Impact

    Directory of Open Access Journals (Sweden)

    Mehdi Ayouz

    2016-12-01

    Full Text Available Cross sections and thermally-averaged rate coefficients for vibration (de-excitation of HeH + by an electron impact are computed using a theoretical approach that combines the multi-channel quantum defect theory and the UK R-matrix code. Fitting formulas with a few numerical parameters are derived for the obtained rate coefficients. The interval of applicability of the formulas is from 40 to 10,000 K.

  9. Technical Communicator: A New Model for the Electronic Resources Librarian?

    Science.gov (United States)

    Hulseberg, Anna

    2016-01-01

    This article explores whether technical communicator is a useful model for electronic resources (ER) librarians. The fields of ER librarianship and technical communication (TC) originated and continue to develop in relation to evolving technologies. A review of the literature reveals four common themes for ER librarianship and TC. While the…

  10. Resonant electron-impact excitation of vibrational modes in polyatomic molecules

    Science.gov (United States)

    Cartwright, David C.; Trajmar, Sandor

    1996-04-01

    Measured differential cross sections (DCSs) for electron-impact excitation of bending vibrational modes involving an odd number of vibrational quanta in 0953-4075/29/8/018/img5 by 4 eV incident energy electrons display a strong trend to zero for forward and backward scattering which is characteristic of `symmetry-forbidden' transitions. This DCS behaviour is postulated here to be produced by a Feshbach resonant mechanism involving a low-lying bent excited state of 0953-4075/29/8/018/img5. The model described here identifies three additional low-lying bent excited states of 0953-4075/29/8/018/img5 which could also be parent states for core-excited Feshbach resonances, one of which may play a role in dissociative attachment in this 3.5 - 5.0 eV energy region. The resonant vibrational excitation mechanism proposed here is also believed to be operative in other polyatomic molecules and could be investigated by performing selected electron energy-loss measurements within the lowest energy resonance regions of the molecules 0953-4075/29/8/018/img8 and 0953-4075/29/8/018/img9.

  11. Vibrational and electronic properties of 4‧-halomethyl-2-biphenylcarbonitrile compounds

    Science.gov (United States)

    Shankar Rao, Y. B.; Veeraiah, V.; Sundius, Tom; Chaitanya, Kadali

    2017-09-01

    In this paper we studied the structural, vibrational and electronic properties of the 4‧-bromomethyl-2-biphenylcarbonitrile (BMBP) 4‧-chloromethyl-2-biphenylcarbonitrile (CMBP) and 4‧-fluoromethyl-2-biphenylcarbonitrile (FMBP) compounds using experimental and theoretical methods. The FT-IR and FT-Raman spectra of BMBP in solid phase were recorded in the region 4000-400 cm-1 and 4000-50 cm-1, respectively. The UV absorption spectrum of BMBP was recorded in dichloromethane and methanol solvents in the range 180-400 nm. The theoretical spectral properties of title compounds were simulated using density functional theory (DFT) and time dependent DFT methods. Scaling of the vibrational frequencies was carried out with the MOLVIB program using multiple scaling factors and assignment to each vibrational frequency was consigned on the basis of potential energy distribution (PED). The electronic spectrum of BMBP in two different solvents (methanol and dichloromethane), calculated at the CAM-B3LYP/6-31G(d,p) level compares well with the experimental data and validates the current method for predicting the absorption spectrum of CMBP and FMBP. Furthermore, the electronic, nonlinear optical and thermodynamics properties of the three compounds were discussed in detailed.

  12. Electronic and Vibrational Spectra of InP Quantum Dots Formed by Sequential Ion Implantation

    Science.gov (United States)

    Hall, C.; Mu, R.; Tung, Y. S.; Ueda, A.; Henderson, D. O.; White, C. W.

    1997-01-01

    We have performed sequential ion implantation of indium and phosphorus into silica combined with controlled thermal annealing to fabricate InP quantum dots in a dielectric host. Electronic and vibrational spectra were measured for the as-implanted and annealed samples. The annealed samples show a peak in the infrared spectra near 320/cm which is attributed to a surface phonon mode and is in good agreement with the value calculated from Frolich's theory of surface phonon polaritons. The electronic spectra show the development of a band near 390 nm that is attributed to quantum confined InP.

  13. Neural-Net Processing of Characteristic Patterns From Electronic Holograms of Vibrating Blades

    Science.gov (United States)

    Decker, Arthur J.

    1999-01-01

    Finite-element-model-trained artificial neural networks can be used to process efficiently the characteristic patterns or mode shapes from electronic holograms of vibrating blades. The models used for routine design may not yet be sufficiently accurate for this application. This document discusses the creation of characteristic patterns; compares model generated and experimental characteristic patterns; and discusses the neural networks that transform the characteristic patterns into strain or damage information. The current potential to adapt electronic holography to spin rigs, wind tunnels and engines provides an incentive to have accurate finite element models lor training neural networks.

  14. Selective excitation of a vibrational level within the electronic ground state of a polyatomic molecule with ultra pulses

    CSIR Research Space (South Africa)

    de Clercq, L

    2010-09-01

    Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible...

  15. Selective excitation of a vibrational level within the electronic ground state of a polyatomic molecule with ultra short pulses

    CSIR Research Space (South Africa)

    De Clercq, L

    2010-09-01

    Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible....

  16. Electronic journals and scholarly communication: a citation and reference study

    Directory of Open Access Journals (Sweden)

    Stephen P. Harter

    1996-01-01

    Full Text Available The journal is fundamental to formal scholarly communication. This research reports highlights and preliminary findings from an empirical study of scholarly electronic journals. The purpose of the research is to assess the impact of electronic journals (e-journals on scholarly communication, by measuring the extent to which they are being cited in the literature, both print and electronic. The intent is to provide a snapshot of the impact e-journals were having on scholarly communication at a given point in time, roughly the end of 1995. This study provides one measure of that impact, specifically on the formal, as opposed to informal, communication process. The study also examines the forms in which scholars cite e-journals, the accuracy and completeness of citations to e-journals, and practical difficulties faced by scholars and researchers who wish to retrieve e-journals through the networks.

  17. State-To Rotational and Vibrational Energy Transfers Following Vibrational Excitation of (1010000) and (0112000) in the Ground Electronic State of Acetylene

    Science.gov (United States)

    Han, Jiande; Freel, Keith; Heaven, Michael C.

    2011-06-01

    We have examined state-to-state rotational and vibrational energy transfers for the vibrational levels (1010000) and (0112000) of C2H2 in the ground electronic state at ambient temperature. Measurements were made using a pulsed IR - UV double resonance technique. Total removal rate constants and state-to-state rotational energy transfer rate constants have been characterized for certain even-numbered rotational levels from J = 0 to 12 within the two vibrational modes. The measured state-to-state rotational energy transfer rate constants were fit to some energy-based empirical scaling and fitting laws, and the rate constants were found to be best reproduced by the statistical power-exponential gap law (PEGL). The measured rate constants were then further evaluated by a kinetic model which simulated the experimental spectra by solving simultaneous first order differential rate equations. Some rotationally-resolved vibrational energy transfer channels were also observed following excitation of (1010000). The vibrational relaxation channels were found to contribute less than 30% to the total removal rate constants of the measured rotational levels for both of the studied vibrational states.

  18. Project ECHO: Electronic Communications from Halo Orbit

    Science.gov (United States)

    Borrelli, Jason; Cooley, Bryan; Debole, Marcy; Hrivnak, Lance; Nielsen, Kenneth; Sangmeister, Gary; Wolfe, Matthew

    1994-01-01

    The design of a communications relay to provide constant access between the Earth and the far side of the Moon is presented. Placement of the relay in a halo orbit about the L2 Earth-Moon Lagrange point allows the satellite to maintain constant simultaneous communication between Earth and scientific payloads on the far side of the Moon. The requirements of NASA's Discovery-class missions adopted and modified for this design are: total project cost should not exceed $150 million excluding launch costs, launch must be provided by Delta-class vehicle, and the satellite should maintain an operational lifetime of 10 to 15 years. The spacecraft will follow a transfer trajectory to the L2 point, after launch by a Delta II 7925 vehicle in 1999. Low-level thrust is used for injection into a stationkeeping-free halo orbit once the spacecraft reaches the L2 point. The shape of this halo orbit is highly elliptical with the maximum excursion from the L2 point being 35000 km. A spun section and despun section connected through a bearing and power transfer assembly (BAPTA) compose the structure of the spacecraft. Communications equipment is placed on the despun section to provide for a stationary dual parabolic offset-feed array antenna system. The dual system is necessary to provide communications coverage during portions of maximum excursion on the halo orbit. Transmissions to the NASA Deep Space Network 34 m antenna include six channels (color video, two voice, scientific data from lunar payloads, satellite housekeeping and telemetry and uplinked commands) using the S- and X-bands. Four radioisotope thermoelectric generators (RTG's) provide a total of 1360 W to power onboard systems and any two of the four Hughes 13 cm ion thrusters at once. Output of the ion thrusters is approximately 17.8 mN each with xenon as the propellant. Presence of torques generated by solar pressure on the antenna dish require the addition of a 'skirt' extending from the spun section of the satellite

  19. Experimental study on nonlinear vibrating of aluminum foam using electronic speckle pattern interferometry

    Science.gov (United States)

    Yang, Fujun; Ma, Yinhang; Tao, Nan; He, Xiaoyuan

    2017-06-01

    Due to its multi properties, including excellent stiffness-to-weight and strength-to-weight ratios, closed-cell aluminum and its alloy foams become candidate materials for use in many high-technology industries, such as the automotive and aerospace industries. For the efficient use of closed-cell foams in structural applications, it is necessary and important to detailly understand their mechanical characteristics. In this paper, the nonlinear vibration responses of the cantilever beams of closed-cell aluminum foams were investigated by use of electronic speckle pattern interferometry (ESPI). The nonlinear resonant mode shapes of testing specimens under harmonic excitation were measured. It is first time to obtain from the experimental results that there exist super-harmonic responses when the cantilever beams of closed-cell aluminum foam were forced to vibrate, which was caused by its specific cellular structures.

  20. Nightmare from which you will never awake: Electronic to vibrational spectra!

    Energy Technology Data Exchange (ETDEWEB)

    De Silva, Nuwon [Iowa State Univ., Ames, IA (United States)

    2013-01-01

    The theoretical background of ab initio methods and density functional theory is provided. The anharmonicity associated with weakly bound metal cation dihydrogen complexes is examined using the vibrational self-consistent field (VSCF) method and the interaction between a hydrogen molecule and a metal cation is characterized. A study of molecular hydrogen clustering around the lithium cation and their accompanied vibrational anharmonicity employing VSCF is illustrated. A qualitative interpretation is provided of solvent-induced shifts of amides and simulated electronic absorption spectra using the combined time-dependent density functional theory/effective fragment potential method (TDDFT/EFP). An excited-state solvent assisted quadruple hydrogen atom transfer reaction of a coumarin derivative is elucidated using micro solvated quantum mechanical (QM) water and macro solvated EFP water. A dispersion correction to the QM-EFP1 interaction energy is presented.

  1. Electronic Word-of-Mouth Communication and Consumer Behaviour

    DEFF Research Database (Denmark)

    Pedersen, Signe Tegtmeier; Razmerita, Liana; Colleoni, Elanor

    2014-01-01

    The rapid adoption of social media, along with the easy access to peer information and interactions, has resulted in massive online word-of-mouth communication. These interactions among consumers have an increasing power over the success or failure of companies and brands. Drawing upon word...... communication is perceived as more objective and therefore found more reliable than companies’ brand communication. Furthermore, negative word-of-mouth is perceived as more trustworthy compared to positive messages, which are often believed to be too subjective. The research findings emphasise the importance......-of-mouth communication and consumer behaviour theories, this paper investigates the use of word-of-mouth communication through social media among a group of Danish consumers. The findings suggest that electronic word-of-mouth communication among friends and peers affect consumer behaviour. Additionally, peer...

  2. Structural, Electronic, Magnetic, and Vibrational Properties of Graphene and Silicene: A First-Principles Perspective

    KAUST Repository

    Kaloni, Thaneshwor P.

    2013-11-01

    This thesis covers the structural, electronic, magnetic, and vibrational properties of graphene and silicene. In Chapter I, we will start with an introduction to graphene and silicene. In Chapter II, we will briefly discuss about the methodology (i. e. density functional theory)In Chapter III, we will introduce band gap opening in graphene either by introducing defects/doping or by creating superlattices with h-BN substrate. In Chapter IV, we will focus on the structural and electronic properties of K and Ge-intercalated graphene on SiC(0001). In addition, the enhancement of the superconducting transition temperature in Li-decorated graphene supported by h-BN substrate will be discussed. In Chapter V, we will discuss the vibrational properties of free-standing silicene. In addition, superlattices of silicene with h-BN as well as the phase transition in silicene by applying an external electric field will be discussed. The electronic and magnetic properties transition metal decorated silicene will be discussed, in particular the realization of the quantum anomalous Hall effect will be addressed. Furthermore, the structural, electronic, and magnetic properties of Mn decorated silicene supported by h-BN substrate will be discussed. The conclusion is included in Chapters VI. Finally, we will end with references and a list of publications for this thesis.

  3. Elastic scattering and vibrational excitation for electron impact on para-benzoquinone

    Science.gov (United States)

    Jones, D. B.; Blanco, F.; García, G.; da Costa, R. F.; Kossoski, F.; Varella, M. T. do N.; Bettega, M. H. F.; Lima, M. A. P.; White, R. D.; Brunger, M. J.

    2017-12-01

    We report on theoretical elastic and experimental vibrational-excitation differential cross sections (DCSs) for electron scattering from para-benzoquinone (C6H4O2), in the intermediate energy range 15-50 eV. The calculations were conducted with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that also now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (Nopen) at the static-exchange-plus-polarisation (Nopench-SEP) level was used to calculate the scattering amplitudes using a channel coupling scheme that ranges from 1ch-SE up to the 89ch-SEP level of approximation. We found that in going from the 38ch-SEP to the 89ch-SEP, at all energies considered here, the elastic DCSs did not change significantly in terms of both their shapes and magnitudes. This is a good indication that our SMCPP 89ch-SEP elastic DCSs are converged with respect to the multichannel coupling effect for the investigated intermediate energies. While agreement between our IAM-SCAR+I and SMCPP 89ch-SEP computations improves as the incident electron energy increases from 15 eV, overall the level of accord is only marginal. This is particularly true at middle scattering angles, suggesting that our SCAR and interference corrections are failing somewhat for this molecule below 50 eV. We also report experimental DCS results, using a crossed-beam apparatus, for excitation of some of the unresolved ("hybrid") vibrational quanta (bands I-III) of para-benzoquinone. Those data were derived from electron energy loss spectra that were measured over a scattered electron angular range of 10°-90° and put on an absolute scale using our elastic SMCPP 89ch-SEP DCS results. The energy resolution of our measurements was ˜80 meV, which is why, at least in part, the observed vibrational features were only partially resolved. To

  4. Performance of nonlinear mechanical, resonant-shunted piezoelectric, and electronic vibration absorbers for multi-degree-of-freedom structures

    Science.gov (United States)

    Agnes, Gregory Stephen

    Linear vibration absorbers are a valuable tool used to suppress vibrations due to harmonic excitation in structural systems. Limited evaluation of the performance of nonlinear vibration absorbers for nonlinear structures exists in the current literature. The state of the art is extended in this work to vibration absorbers in their three major physical implementations: the mechanical vibration absorber, the inductive-resistive shunted piezoelectric vibration absorber, and the electronic vibration absorber (also denoted a positive position feedback controller). A single, consistent, physically similar model capable of examining the response of all three devices is developed. The performance of vibration absorbers attached to single-degree-of-freedom structures is next examined for performance, robustness, and stability. Perturbation techniques and numerical analysis combine to yield insight into the tuning of nonlinear vibration absorbers for both linear and nonlinear structures. The results both clarify and validate the existing literature on mechanical vibration absorbers. Several new results, including an analytical expression for the suppression region's location and bandwidth and requirements for its robust performance, are derived. Nonlinear multiple-degree-of-freedom structures are next evaluated. The theory of Non-linear Normal Modes is extended to include consideration of modal damping, excitation, and small linear coupling, allowing estimation of vibration absorber performance. The dynamics of the N+1-degree-of-freedom system reduce to those of a two-degree-of-freedom system on a four-dimensional nonlinear modal manifold, thereby simplifying the analysis. Quantitative agreement is shown to require a higher order model which is recommended for future investigation. Finally, experimental investigation on both single and multi-degree-of-freedom systems is performed since few experiments on this topic are reported in the literature. The experimental results

  5. Structure and sensory physiology of the leg scolopidial organs in Mantophasmatodea and their role in vibrational communication.

    Science.gov (United States)

    Eberhard, M J B; Lang, D; Metscher, B; Pass, G; Picker, M D; Wolf, H

    2010-07-01

    Individuals of the insect order Mantophasmatodea use species-specific substrate vibration signals for mate recognition and location. In insects, substrate vibration is detected by mechanoreceptors in the legs, the scolopidial organs. In this study we give a first detailed overview of the structure, sensory sensitivity, and function of the leg scolopidial organs in two species of Mantophasmatodea and discuss their significance for vibrational communication. The structure and number of the organs are documented using light microscopy, SEM, and x-ray microtomography. Five scolopidial organs were found in each leg of male and female Mantophasmatodea: a femoral chordotonal organ, subgenual organ, tibial distal organ, tibio-tarsal scolopidial organ, and tarso-pretarsal scolopidial organ. The femoral chordotonal organ, consisting of two separate scoloparia, corresponds anatomically to the organ of a stonefly (Nemoura variegata) while the subgenual organ complex resembles the very sensitive organs of the cockroach Periplatena americana (Blattodea). Extracellular recordings from the leg nerve revealed that the leg scolopidial organs of Mantophasmatodea are very sensitive vibration receptors, especially for low-frequency vibrations. The dominant frequencies of the vibratory communication signals of Mantophasmatodea, acquired from an individual drumming on eight different substrates, fall in the frequency range where the scolopidial organs are most sensitive. Copyright 2010 Elsevier Ltd. All rights reserved.

  6. Vibrational optical activity of chiral carbon nanoclusters treated by a generalized π-electron method

    Science.gov (United States)

    Nagy, Péter R.; Surján, Péter R.; Szabados, Ágnes

    2014-01-01

    Cross sections of inelastic light scattering accompanied by vibronic excitation in large conjugated carbon structures is assessed at the π-electron level. Intensities of Raman and vibrational Raman optical activity (VROA) spectra of fullerenes are computed, relying on a single electron per atom. When considering only first neighbor terms in the Hamiltonian (a tight-binding (TB) type or Hückel-model), Raman intensities are captured remarkably well, based on comparison with frequency-dependent linear response of the self-consistent field (SCF) method. Resorting to π-electron levels when computing spectral intensities brings a beneficial reduction in computational cost as compared to linear response SCF. At difference with total intensities, the first neighbor TB model is found inadequate for giving the left and right circularly polarized components of the scattered light, especially when the molecular surface is highly curved. To step beyond first neighbor approximation, an effective π-electron Hamiltonian, including interaction of all sites is derived from the all-electron Fockian, in the spirit of the Bloch-equation. Chiroptical cross-sections computed by this novel π-electron method improve upon first-neighbor TB considerably, with no increase in computational cost. Computed VROA spectra of chiral fullerenes, such as C76 and C28, are reported for the first time, both by conventional linear response SCF and effective π-electron models.

  7. 78 FR 34669 - Certain Electronic Devices, Including Wireless Communication Devices, Portable Music and Data...

    Science.gov (United States)

    2013-06-10

    ... COMMISSION Certain Electronic Devices, Including Wireless Communication Devices, Portable Music and Data..., California (``Apple''), from importing wireless communication devices, portable music and data processing... importation of certain electronic devices, including wireless communication devices, portable music and data...

  8. Vibrational analysis, electronic structure and nonlinear optical properties of Levofloxacin by density functional theory

    Science.gov (United States)

    Gunasekaran, Sethu; Rajalakshmi, K.; Kumaresan, Subramanian

    2013-08-01

    The Fourier transform (FT-IR) spectrum of Levofloxacin was recorded in the region 4000-400 cm-1 and a complete vibrational assignment of fundamental vibrational modes of the molecule was carried out using density functional method. The observed fundamental modes have been compared with the harmonic vibrational frequencies computed using DFT (B3LYP) method by employing 6-31 G (d, p) basis sets. The most stable geometry of the molecule under investigation has been determined from the potential energy scan. The first-order hyperpolarizability (βo) and other related properties (μ, αo) of Levofloxacin are calculated using density functional theory (DFT) on a finite field approach. UV-vis spectrum of the molecule was recorded and the electronic properties, such as HOMO and LUMO energies were performed by DFT using 6-31 G (d, p) basis sets. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The calculated HOMO and LUMO energies show that, the charge transfer occurs within the molecule. The other molecular properties like molecular electrostatic potential (MESP), Mulliken population analysis and thermodynamic properties of the title molecule have been calculated.

  9. International Conference on Nano-electronics, Circuits & Communication Systems

    CERN Document Server

    2017-01-01

    This volume comprises select papers from the International Conference on Nano-electronics, Circuits & Communication Systems(NCCS). The conference focused on the frontier issues and their applications in business, academia, industry, and other allied areas. This international conference aimed to bring together scientists, researchers, engineers from academia and industry. The book covers technological developments and current trends in key areas such as VLSI design, IC manufacturing, and applications such as communications, ICT, and hybrid electronics. The contents of this volume will prove useful to researchers, professionals, and students alike.

  10. Threshold vibrational excitation of CO{sub 2} by slow electrons

    Energy Technology Data Exchange (ETDEWEB)

    Vanroose, Wim; Zhang, Zhiyong; McCurdy, C.W.; Rescigno, T.N.

    2003-07-08

    Threshold structures, reminiscent of those seen in the polar hydrogen halides, have recently been observed in the cross sections for electron impact excitation of certain vibrational levels of the non-polar CO2 molecule. These structures occur at energies outside the range where shape resonances dominate the dynamics. We propose a virtual state model that describes the multi-dimensional nuclear dynamics during the collision and explains quantitatively the selectivity observed in the excitation of the Fermi dyad, as well as the pattern of threshold peaks and oscillations seen in the upper levels of the higher polyads.

  11. Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations.

    Science.gov (United States)

    Dai, Peng; Jiang, Nan; Tan, Ren-Xiang

    2016-01-01

    Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.

  12. A Calculation of Elastic Flexural Vibrations of Whisker Crystals Irradiated with Nanosecond Electron Beams

    Science.gov (United States)

    Chebodayev, M. I.

    2017-10-01

    Within the framework of the linear thermal elasticity theory a dynamic thermoelastic bending of a whisker crystal is considered under conditions of its irradiation with a high-current electron beam of nanosecond duration. It is shown that the characteristic time of leveling the temperature of superthin pin-type rod nonuniformely heated over its thickness is comparable with the period of the fundamental wave of flexural vibrations. This gives rise to a considerable decrease in the bending amplitude, which is concurrent with the heat conduction processes.

  13. NASA-DoD Lead-Free Electronics Project: Vibration Test

    Science.gov (United States)

    Woodrow, Thomas A.

    2010-01-01

    Vibration testing was conducted by Boeing Research and Technology (Seattle) for the NASA-DoD Lead-Free Electronics Solder Project. This project is a follow-on to the Joint Council on Aging Aircraft/Joint Group on Pollution Prevention (JCAA/JG-PP) Lead-Free Solder Project which was the first group to test the reliability of lead-free solder joints against the requirements of the aerospace/miLItary community. Twenty seven test vehicles were subjected to the vibration test conditions (in two batches). The random vibration Power Spectral Density (PSD) input was increased during the test every 60 minutes in an effort to fail as many components as possible within the time allotted for the test. The solder joints on the components were electrically monitored using event detectors and any solder joint failures were recorded on a Labview-based data collection system. The number of test minutes required to fail a given component attached with SnPb solder was then compared to the number of test minutes required to fail the same component attached with lead-free solder. A complete modal analysis was conducted on one test vehicle using a laser vibrometer system which measured velocities, accelerations, and displacements at one . hundred points. The laser vibrometer data was used to determine the frequencies of the major modes of the test vehicle and the shapes of the modes. In addition, laser vibrometer data collected during the vibration test was used to calculate the strains generated by the first mode (using custom software). After completion of the testing, all of the test vehicles were visually inspected and cross sections were made. Broken component leads and other unwanted failure modes were documented.

  14. Electron-Induced Vibrational Spectroscopy. A New and Unique Tool To Unravel the Molecular Structure of Polymer Surfaces

    NARCIS (Netherlands)

    Pireaux, J.J.; Gregoire, Ch.; Caudano, R.; Rei Vilar, M.; Brinkhuis, R.; Schouten, A.J.

    1991-01-01

    Among the surface-sensitive spectroscopies used to characterize clean and surface-modified polymers, one technique has rather recently emerged as a very promising complementary tool. High-resolution electron energy loss spectroscopy, or electron-induced vibrational spectroscopy, has potentially all

  15. Convergence of Photonics and Electronics for Terahertz Wireless Communications

    DEFF Research Database (Denmark)

    Salazar, Adrian Ruiz; Rommel, Simon; Anufriyev, E.

    2016-01-01

    Terahertz wireless communications are expected to offer the required high capacity and low latency performance necessary for short-range wireless access and control applications. We present an overview of some the activities in this area in the newly started H2020 ITN project CELTA: Convergence...... of Electronics and Photonics Technologies Enabling Terahertz Applications....

  16. Mediated Communities in the Age of Electronic Communication

    Directory of Open Access Journals (Sweden)

    Gábor Szécsi

    2012-01-01

    Full Text Available The electronically mediated communication has transformed our notionof the relation between place and community. With a greater proportionof our communicative acts taking place via electronic media, physical co-presence, the co-located interpersonal relations are diminishing as determinants of the nature of human interactions. This paper argues that the electronically mediated communication contributes to the construction of new, mediated forms of communities which are based on the interaction or operational synthesis of virtual and physical communities. The appearance of these new forms of communitiesleads to a new conceptualization of the relation between self and community. The aim of this paper is to show that the medium of the mediatization and new conceptualization of community is a specific pictorial language of electronically mediated communication, the semantic structure of which offers new opportunities to grasp and understand the complex notion of new mediated communities and to adopt the idea of a new global, community building language in local and national communities.

  17. Associations of Electronic Media Communication with Adolescent Substance Use (HBSC)

    NARCIS (Netherlands)

    Gommans, R.; Stevens, G.W.J.M.; Finne, Emily; Cillessen, Antonius H. N.; Boniel-Nissim, M.; ter Bogt, Tom F.M.

    With the increase in electronic media communication (EMC; e.g., texting, instant messaging) among adolescents (Valkenburg and Peter 2010), the contexts important for adolescents’ interactions with peers have expanded from the physical (offline) to the virtual (online) world (Brechwald and Prinstein

  18. Associations of Electronic Media Communication with Adolescent Substance Use (SRCD)

    NARCIS (Netherlands)

    Gommans, R.; Stevens, G.W.J.M.; Finne, Emily; Cillessen, Antonius H. N.; Boniel-Nissim, M.; ter Bogt, Tom F.M.

    With the increase in electronic media communication (EMC; e.g., texting, instant messaging) among adolescents (Valkenburg and Peter 2010), the contexts important for adolescents’ interactions with peers have expanded from the physical (offline) to the virtual (online) world (Brechwald and Prinstein

  19. Spike protection device for electronics and communication appliances

    African Journals Online (AJOL)

    Experience shows that most failures of electronic and communication equipment result from damage caused by external electrical disturbances in the form of overvoltage, undervoltage, surge, sag, spike, or voltage dropout (blackout), the status of which is determined by the amplitude and duration of the disturbance. Spikes ...

  20. Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Deyne, Andy Van Yperen-De; Pauwels, Ewald; Ghysels, An; Waroquier, Michel; Van Speybroeck, Veronique; Hemelsoet, Karen, E-mail: karen.hemelsoet@ugent.be [Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); De Meyer, Thierry [Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); Department of Textiles, Ghent University, Technologiepark 907, 9052 Zwijnaarde (Belgium); De Clerck, Karen [Department of Textiles, Ghent University, Technologiepark 907, 9052 Zwijnaarde (Belgium)

    2014-04-07

    A Fourier-based method is presented to relate changes of the molecular structure during a molecular dynamics simulation with fluctuations in the electronic excitation energy. The method implies sampling of the ground state potential energy surface. Subsequently, the power spectrum of the velocities is compared with the power spectrum of the excitation energy computed using time-dependent density functional theory. Peaks in both spectra are compared, and motions exhibiting a linear or quadratic behavior can be distinguished. The quadratically active motions are mainly responsible for the changes in the excitation energy and hence cause shifts between the dynamic and static values of the spectral property. Moreover, information about the potential energy surface of various excited states can be obtained. The procedure is illustrated with three case studies. The first electronic excitation is explored in detail and dominant vibrational motions responsible for changes in the excitation energy are identified for ethylene, biphenyl, and hexamethylbenzene. The proposed method is also extended to other low-energy excitations. Finally, the vibrational fingerprint of the excitation energy of a more complex molecule, in particular the azo dye ethyl orange in a water environment, is analyzed.

  1. Quantum entanglement between electronic and vibrational degrees of freedom in molecules.

    Science.gov (United States)

    McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S; Reimers, Jeffrey R

    2011-12-28

    We consider the quantum entanglement of the electronic and vibrational degrees of freedom in molecules with tendencies towards double welled potentials. In these bipartite systems, the von Neumann entropy of the reduced density matrix is used to quantify the electron-vibration entanglement for the lowest two vibronic wavefunctions obtained from a model Hamiltonian based on coupled harmonic diabatic potential-energy surfaces. Significant entanglement is found only in the region in which the ground vibronic state contains a density profile that is bimodal (i.e., contains two separate local maxima). However, in this region two distinct types of density and entanglement profiles are found: one type arises purely from the degeneracy of energy levels in the two potential wells and is destroyed by slight asymmetry, while the other arises through strong interactions between the diabatic levels of each well and is relatively insensitive to asymmetry. These two distinct types are termed fragile degeneracy-induced entanglement and persistent entanglement, respectively. Six classic molecular systems describable by two diabatic states are considered: ammonia, benzene, BNB, pyridine excited triplet states, the Creutz-Taube ion, and the radical cation of the "special pair" of chlorophylls involved in photosynthesis. These chemically diverse systems are all treated using the same general formalism and the nature of the entanglement that they embody is elucidated.

  2. First International Conference on Electrical, Electronic and Communications Engineering

    CERN Document Server

    Vyas, Nalinaksh; Sanei, Saeid; Deb, Kalyanmoy

    2017-01-01

    The book reports on advanced theories and methods in two related engineering fields: electrical and electronic engineering, and communications engineering and computing. It highlights areas of global and growing importance, such as renewable energy, power systems, mobile communications, security and the Internet of Things (IoT). The contributions cover a number of current research issues, including smart grids, photovoltaic systems, wireless power transfer, signal processing, 4G and 5G technologies, IoT applications, mobile cloud computing and many more. Based on the proceedings of the first International Conference on Emerging Trends in Electrical, Electronic and Communications Engineering (ELECOM 2016), held in Voila Bagatelle, Mauritius from November 25 to 27, 2016, the book provides graduate students, researchers and professionals with a snapshot of the state-of-the-art and a source of new ideas for future research and collaborations.

  3. Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Panchal, J. M., E-mail: amitjignesh@yahoo.co.in [Government Engineering College, Gandhinagar382028, Gujarat (India); Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India); Joshi, Mitesh [Government Polytechnic for Girls, Athwagate, Surat395001, Gujarat (India); Gajjar, P. N., E-mail: pngajjar@rediffmail.com [Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India)

    2016-05-06

    A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

  4. Observation of Electronic Excitation Transfer Through Light Harvesting Complex II Using Two-Dimensional Electronic-Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, NHC; Gruenke, NL; Oliver, TAA; Ballottari, M; Bassi, R; Fleming, GR

    2016-10-05

    Light-harvesting complex II (LHCII) serves a central role in light harvesting for oxygenic photosynthesis and is arguably the most important photosynthetic antenna complex. In this article, we present two-dimensional electronic–vibrational (2DEV) spectra of LHCII isolated from spinach, demonstrating the possibility of using this technique to track the transfer of electronic excitation energy between specific pigments within the complex. We assign the spectral bands via comparison with the 2DEV spectra of the isolated chromophores, chlorophyll a and b, and present evidence that excitation energy between the pigments of the complex are observed in these spectra. Lastly, we analyze the essential components of the 2DEV spectra using singular value decomposition, which makes it possible to reveal the relaxation pathways within this complex.

  5. Influence of weak vibrational-electronic couplings on 2D electronic spectra and inter-site coherence in weakly coupled photosynthetic complexes

    Energy Technology Data Exchange (ETDEWEB)

    Monahan, Daniele M.; Whaley-Mayda, Lukas; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States); Ishizaki, Akihito [Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585 (Japan)

    2015-08-14

    Coherence oscillations measured in two-dimensional (2D) electronic spectra of pigment-protein complexes may have electronic, vibrational, or mixed-character vibronic origins, which depend on the degree of electronic-vibrational mixing. Oscillations from intrapigment vibrations can obscure the inter-site coherence lifetime of interest in elucidating the mechanisms of energy transfer in photosynthetic light-harvesting. Huang-Rhys factors (S) for low-frequency vibrations in Chlorophyll and Bacteriochlorophyll are quite small (S ≤ 0.05), so it is often assumed that these vibrations influence neither 2D spectra nor inter-site coherence dynamics. In this work, we explore the influence of S within this range on the oscillatory signatures in simulated 2D spectra of a pigment heterodimer. To visualize the inter-site coherence dynamics underlying the 2D spectra, we introduce a formalism which we call the “site-probe response.” By comparing the calculated 2D spectra with the site-probe response, we show that an on-resonance vibration with Huang-Rhys factor as small as S = 0.005 and the most strongly coupled off-resonance vibrations (S = 0.05) give rise to long-lived, purely vibrational coherences at 77 K. We moreover calculate the correlation between optical pump interactions and subsequent entanglement between sites, as measured by the concurrence. At 77 K, greater long-lived inter-site coherence and entanglement appear with increasing S. This dependence all but vanishes at physiological temperature, as environmentally induced fluctuations destroy the vibronic mixing.

  6. Study of polymorphism in imatinib mesylate: A quantum chemical approach using electronic and vibrational spectra

    Science.gov (United States)

    Srivastava, Anubha; Joshi, B. D.; Tandon, Poonam; Ayala, A. P.; Bansal, A. K.; Grillo, Damián

    2013-02-01

    Imatinib mesylate, 4-(4-methyl-piperazin-1-ylmethyl)-N-u[4-methyl-3-(4-pyridin-3-yl)pyrimidine-2-ylamino)phenyl]benzamide methanesulfonate is a therapeutic drug that is approved for the treatment of chronic myelogeneous leukemia (CML) and gastrointestinal stromal tumors (GIST). It is known that imatinib mesylate exists in two polymorphic forms α and β. However, β-form is more stable than the α-form. In this work, we present a detailed vibrational spectroscopic investigation of β-form by using FT-IR and FT-Raman spectra. These data are supported by quantum mechanical calculations using DFT employing 6-311G(d,p) basis set, which allow us to characterize completely the vibrational spectra of this compound. The FT-IR spectrum of α-form has also been discussed. The importance of hydrogen-bond formation in the molecular packing arrangements of both forms has been examined with the vibrational shifts observed due to polymorphic changes. The red shift of the NH stretching bands in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond. The UV-vis spectroscopic studies along with the HOMO-LUMO analysis of both polymorphs (α and β) were performed and their chemical activity has been discussed. The TD-DFT method was used to calculate the electronic absorption spectra in the gas phase as well as in the solvent environment using IEF-PCM model and 6-31G basis set. Finally, the results obtained complements to the experimental findings.

  7. Excitonic, vibrational, and van der Waals interactions in electron energy loss spectroscopy.

    Science.gov (United States)

    Mizoguchi, T; Miyata, T; Olovsson, W

    2017-09-01

    The pioneer, Ondrej L. Krivanek, and his collaborators have opened up many frontiers for the electron energy loss spectroscopy (EELS), and they have demonstrated new potentials of the EELS method for investigating materials. Here, inspired by those achievements, we show further potentials of EELS based on the results of theoretical calculations, that is excitonic and van der Waals (vdW) interactions, as well as vibrational information of materials. Concerning the excitonic interactions, we highlight the importance of the two-particle calculation to reproduce the low energy-loss near-edge structure (ELNES), the Na-L 2,3 edge of NaI and the Li-K edge of LiCl and LiFePO 4 . Furthermore, an unusually strong excitonic interaction at the O-K edge of perovskite oxides, SrTiO 3 and LaAlO 3 , is shown. The effect of the vdW interaction in the ELNES is also investigated, and we observe that the magnitude of the vdW effect is approximately 0.1eV in the case of the ELNES from a solid and liquid, whereas its effect is almost negligible in the case of the ELNES from the gaseous phase owing to the long inter-molecular distance. In addition to the "static" information, the influence of the "dynamic" behavior of atoms in materials to EELS is also investigated. We show that measurements of the infrared spectrum are possible by using a modern monochromator system. Furthermore, an estimation of the atomic vibration in core-loss ELNES is also presented. We show the acquisition of vibrational information using the ELNES of liquid methanol and acetic acid, solid Al 2 O 3 , and oxygen gas. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. Model-independent quantitative measurement of nanomechanical oscillator vibrations using electron-microscope linescans

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Huan; Fenton, J. C.; Chiatti, O. [London Centre for Nanotechnology, University College London, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Warburton, P. A. [London Centre for Nanotechnology, University College London, 17–19 Gordon Street, London WC1H 0AH (United Kingdom); Department of Electronic and Electrical Engineering, University College London, Torrington Place, London WC1E 7JE (United Kingdom)

    2013-07-15

    Nanoscale mechanical resonators are highly sensitive devices and, therefore, for application as highly sensitive mass balances, they are potentially superior to micromachined cantilevers. The absolute measurement of nanoscale displacements of such resonators remains a challenge, however, since the optical signal reflected from a cantilever whose dimensions are sub-wavelength is at best very weak. We describe a technique for quantitative analysis and fitting of scanning-electron microscope (SEM) linescans across a cantilever resonator, involving deconvolution from the vibrating resonator profile using the stationary resonator profile. This enables determination of the absolute amplitude of nanomechanical cantilever oscillations even when the oscillation amplitude is much smaller than the cantilever width. This technique is independent of any model of secondary-electron emission from the resonator and is, therefore, applicable to resonators with arbitrary geometry and material inhomogeneity. We demonstrate the technique using focussed-ion-beam–deposited tungsten cantilevers of radius ∼60–170 nm inside a field-emission SEM, with excitation of the cantilever by a piezoelectric actuator allowing measurement of the full frequency response. Oscillation amplitudes approaching the size of the primary electron-beam can be resolved. We further show that the optimum electron-beam scan speed is determined by a compromise between deflection of the cantilever at low scan speeds and limited spatial resolution at high scan speeds. Our technique will be an important tool for use in precise characterization of nanomechanical resonator devices.

  9. Electronic, vibrational, superconducting and thermodynamic properties of cubic antiperovskite ZnNNi3

    Science.gov (United States)

    Tütüncü, H. M.; Srivastava, G. P.

    2013-12-01

    We present results of ab initio theoretical investigations of the structural and electronic properties of the cubic superconductor ZnNNi? by employing the plane wave pseudopotential method within the generalized gradient approximation. The density of states at the Fermi level is found to be governed by the Ni 3d electrons. A linear-response approach to the density functional theory is used to derive the phonon dispersion curves, vibrational density of states and the electron-phonon coupling parameter. The calculated electron-phonon coupling constant ? and the logarithmically averaged phonon frequency are calculated to be 0.654 and 169.89 K, respectively, giving the superconducting transition temperature T?=2.925 K according to the Allen-Dynes formula. Our calculated value of T? is in excellent accord with the corresponding experimental value of 3 K. Using the phonon dispersion results, we further present an assessment of important thermodynamical properties such as internal energy (E), Helmholtz free energy (F), constant-volume specific heat (C?), entropy (S) and Debye temperature (?) in the framework of quasi harmonic approximation theory.

  10. Simulation of High Resolution Vibrational and Electronic Spectra with a Multifrequency Virtual Spectrometer

    Science.gov (United States)

    Biczysko, Malgorzata; Bloino, Julien; Barone, Vincenzo

    2013-06-01

    Moving from the common practice of extracting numerical data from experiment to be compared with quantum mechanical (QM) results toward a direct vis-à-vis} comparison of experimental and simulated spectra would strongly reduce any arbitrariness in analysis of complex experimental outcomes and allow a proper account of the information connected to both position and shape of spectral bands. The development of such ``virtual ab initio spectrometers'' for a wide range of wavelengths has been one of our major research goals in the last years [1,2]. Recent methodological advances from our group allow simulation of optical (IR, Raman, UV-vis, etc.) spectra line-shapes for medium-to-large closed- and open-shell molecular systems. Vibrational spectra are computed including anharmonicities through perturbative corrections while electronic spectra line-shapes are simulated accounting for the vibrational structure. Well resolved and accurate theoretical spectra provide data as close as possible to the results directly available from experiment allowing to avoid ambiguities in analysis of the latter. Several examples illustrating interpretation, assignment or revision of experimental spectra for prototypes of bio-molecular systems (phenyl radical, glycine, thymine, pyrimidine, anisole dimer) will be presented. 1. V. Barone, A. Baiardi, M. Biczysko, J. Bloino, C. Cappelli, F. Lipparini Phys. Chem. Chem. Phys, 14, 12404, 2012 2. M. Biczysko, J. Bloino, G. Brancato, et al. Theor. Chem. Acc. 113, 1201, 2012

  11. Molecular, vibrational and electronic structure of 4-bromo-2-halogenobenzaldehydes: Halogen and solvent effects

    Science.gov (United States)

    Fernández, David; Parlak, Cemal; Bilge, Metin; Kaya, Mehmet Fatih; Tursun, Mahir; Keşan, Gürkan; Rhyman, Lydia; Ramasami, Ponnadurai; Şenyel, Mustafa

    2017-09-01

    The halogen and solvent effects on the structure of 4-bromo-2-halogenobenzaldehydes [C7H4BrXO; X = F (BFB), Cl (BCB) or Br (BBB)] were investigated by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The B3LYP functional and HF and MP2 levels of theory were used with the 6-311+G(3df,p) or aug-cc-pVDZ basis sets. Computations were focused on the cis and trans conformers of the investigated compounds in the gas phase and solutions of 18 different polar or non-polar organic solvents. The computed frequencies of the C=O stretching vibration of the compounds were correlated with some empirical solvent parameters such as the Kirkwood-Bauer-Magat (KBM) equation, solvent acceptor number (AN), Swain parameters and linear solvation energy relationships (LSERs). The electronic properties of the compounds were also examined. The present work explores the effects of the medium and halogen on the conformation, geometrical parameters, dipole moment, ν(C=O) vibration, UV data, frontier orbitals and density-of-states diagram of the compounds. The findings of this research can be useful for studies on benzaldehydes.

  12. An insight into evolution of electronic, magnetic, optical, and vibrational properties of ultrathin Pd nanowires

    Science.gov (United States)

    Singh, Poorva; Bala, Anu; Nautiyal, Tashi; Auluck, Sushil

    2013-07-01

    We have studied evolution of the electronic, magnetic, optical, and vibrational properties of Pd nanowires (NWs) as we go from linear chains (LCs) (the ideal one-dimensional structure) to zigzag (ZZ) structure to 2 × 2 NWs. The 2 × 2 structure is found to be more stable and stiff, as compared to the LCs and ZZ NWs, with promising and versatile optical and vibrational properties. This 2 × 2 structure, built from the stacking of face-centered cubic (110) planes, has already been observed experimentally for silver NWs. Our calculations, which include relaxation of atomic positions, show that on stretching 2 × 2 NWs undergo a structural change from (110) stacking to a more symmetric (001) stacking, which culminates into a metastable state with stable magnetism. Furthermore, inclusion of spin orbit coupling beautifully illustrates its impact on the atomic magnetic moments in 2 × 2 NWs. Structure dependence of the axial anisotropy and azimuthal anisotropy is nicely brought out on comparison for the three structures. The charge density plots show charge accumulation transverse to NW axis for 2 × 2 NWs, consistent with their one-dimensional nature. A late start of the optical response, to the electric field perpendicular to the wire axis, indicates that well-aligned ultrathin Pd wires can effectively be used as polarizers of the light. Our systematic study also resolves discrepancies in the previous reports on Pd ZZ NWs.

  13. Spectral investigations of 2,5-difluoroaniline by using mass, electronic absorption, NMR, and vibrational spectra

    Science.gov (United States)

    Kose, Etem; Karabacak, Mehmet; Bardak, Fehmi; Atac, Ahmet

    2016-11-01

    One of the most significant aromatic amines is aniline, a primary aromatic amine replacing one hydrogen atom of a benzene molecule with an amino group (NH2). This study reports experimental and theoretical investigation of 2,5-difluoroaniline molecule (2,5-DFA) by using mass, ultraviolet-visible (UV-vis), 1H and 13C nuclear magnetic resonance (NMR), Fourier transform infrared and Raman (FT-IR and FT-Raman) spectra, and supported with theoretical calculations. Mass spectrum (MS) of 2,5-DFA is presented with their stabilities. The UV-vis spectra of the molecule are recorded in the range of 190-400 nm in water and ethanol solvents. The 1H and 13C NMR chemical shifts are recorded in CDCl3 solution. The vibrational spectra are recorded in the region 4000-400 cm-1 (FT-IR) and 4000-10 cm-1 (FT-Raman), respectively. Theoretical studies are underpinned the experimental results as described below; 2,5-DFA molecule is optimized by using B3LYP/6-311++G(d,p) basis set. The mass spectrum is evaluated and possible fragmentations are proposed based on the stable structure. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, frontier molecular orbitals (FMO), HOMO and LUMO energies, are determined by time-dependent density functional theory (TD-DFT). The electrostatic potential surface (ESPs), density of state (DOS) diagrams are also prepared and evaluated. In addition to these, reduced density gradient (RDG) analysis is performed, and thermodynamic features are carried out theoretically. The NMR spectra (1H and 13C) are calculated by using the gauge-invariant atomic orbital (GIAO) method. The vibrational spectra of 2,5-DFA molecule are obtained by using DFT/B3LYP method with 6-311++G(d,p) basis set. Fundamental vibrations are assigned based on the potential energy distribution (PED) of the vibrational modes. The nonlinear optical properties (NLO) are also investigated. The theoretical and experimental results give a detailed description of

  14. Radiation-Hardened Electronics for Advanced Communications Systems

    Science.gov (United States)

    Whitaker, Sterling

    2015-01-01

    Novel approach enables high-speed special-purpose processors Advanced reconfigurable and reprogrammable communication systems will require sub-130-nanometer electronics. Legacy single event upset (SEU) radiation-tolerant circuits are ineffective at speeds greater than 125 megahertz. In Phase I of this project, ICs, LLC, demonstrated new base-level logic circuits that provide SEU immunity for sub-130-nanometer high-speed circuits. In Phase II, the company developed an innovative self-restoring logic (SRL) circuit and a system approach that provides high-speed, SEU-tolerant solutions that are effective for sub-130-nanometer electronics scalable to at least 22-nanometer processes. The SRL system can be used in the design of NASA's next-generation special-purpose processors, especially reconfigurable communication processors.

  15. Epidermal electronics with advanced capabilities in near-field communication.

    Science.gov (United States)

    Kim, Jeonghyun; Banks, Anthony; Cheng, Huanyu; Xie, Zhaoqian; Xu, Sheng; Jang, Kyung-In; Lee, Jung Woo; Liu, Zhuangjian; Gutruf, Philipp; Huang, Xian; Wei, Pinghung; Liu, Fei; Li, Kan; Dalal, Mitul; Ghaffari, Roozbeh; Feng, Xue; Huang, Yonggang; Gupta, Sanjay; Paik, Ungyu; Rogers, John A

    2015-02-25

    Epidermal electronics with advanced capabilities in near field communications (NFC) are presented. The systems include stretchable coils and thinned NFC chips on thin, low modulus stretchable adhesives, to allow seamless, conformal contact with the skin and simultaneous capabilities for wireless interfaces to any standard, NFC-enabled smartphone, even under extreme deformation and after/during normal daily activities. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Electronic and vibrational spectroscopy of intermediates in methane-to-methanol conversion by CoO+

    Science.gov (United States)

    Altinay, Gokhan; Kocak, Abdulkadir; Silva Daluz, Jennifer; Metz, Ricardo B.

    2011-08-01

    At room temperature, cobalt oxide cations directly convert methane to methanol with high selectivity but very low efficiency. Two potential intermediates of this reaction, the [HO-Co-CH3]+ insertion intermediate and [H2O-Co=CH2]+ aquo-carbene complex are produced in a laser ablation source and characterized by electronic and vibrational spectroscopy. Reaction of laser-ablated cobalt cations with different organic precursors seeded in a carrier gas produces the intermediates, which subsequently expand into vacuum and cool. Ions are extracted into a time-of-flight mass spectrometer and spectra are measured via photofragment spectroscopy. Photodissociation of [HO-Co-CH3]+ in the visible and via infrared multiple photon dissociation (IRMPD) makes only Co+ + CH3OH, while photodissociation of [H2O-Co=CH2]+ produces CoCH2+ + H2O. The electronic spectrum of [HO-Co-CH3]+ shows progressions in the excited state Co-C stretch (335 cm-1) and O-Co-C bend (90 cm-1); the IRMPD spectrum gives νOH = 3630 cm-1. The [HO-Co-CH3]+(Ar) complex has been synthesized and its vibrational spectrum measured in the O-H stretching region. The resulting spectrum is sharper than that obtained via IRMPD and gives νOH = 3642 cm-1. Also, an improved potential energy surface for the reaction of CoO+ with methane has been developed using single point energies calculated by the CBS-QB3 method for reactants, intermediates, transition states and products.

  17. Full characterization of vibrational coherence in a porphyrin chromophore by two-dimensional electronic spectroscopy.

    Science.gov (United States)

    Camargo, Franco V A; Anderson, Harry L; Meech, Stephen R; Heisler, Ismael A

    2015-01-08

    In this work we present experimental and calculated two-dimensional electronic spectra for a 5,15-bisalkynyl porphyrin chromophore. The lowest energy electronic Qy transition couples mainly to a single 380 cm(-1) vibrational mode. The two-dimensional electronic spectra reveal diagonal and cross peaks which oscillate as a function of population time. We analyze both the amplitude and phase distribution of this main vibronic transition as a function of excitation and detection frequencies. Even though Feynman diagrams provide a good indication of where the amplitude of the oscillating components are located in the excitation-detection plane, other factors also affect this distribution. Specifically, the oscillation corresponding to each Feynman diagram is expected to have a phase that is a function of excitation and detection frequencies. Therefore, the overall phase of the experimentally observed oscillation will reflect this phase dependence. Another consequence is that the overall oscillation amplitude can show interference patterns resulting from overlapping contributions from neighboring Feynman diagrams. These observations are consistently reproduced through simulations based on third order perturbation theory coupled to a spectral density described by a Brownian oscillator model.

  18. High Temperature Wireless Communication And Electronics For Harsh Environment Applications

    Science.gov (United States)

    Hunter, G. W.; Neudeck, P. G.; Beheim, G. M.; Ponchak, G. E.; Chen, L.-Y

    2007-01-01

    In order for future aerospace propulsion systems to meet the increasing requirements for decreased maintenance, improved capability, and increased safety, the inclusion of intelligence into the propulsion system design and operation becomes necessary. These propulsion systems will have to incorporate technology that will monitor propulsion component conditions, analyze the incoming data, and modify operating parameters to optimize propulsion system operations. This implies the development of sensors, actuators, and electronics, with associated packaging, that will be able to operate under the harsh environments present in an engine. However, given the harsh environments inherent in propulsion systems, the development of engine-compatible electronics and sensors is not straightforward. The ability of a sensor system to operate in a given environment often depends as much on the technologies supporting the sensor element as the element itself. If the supporting technology cannot handle the application, then no matter how good the sensor is itself, the sensor system will fail. An example is high temperature environments where supporting technologies are often not capable of operation in engine conditions. Further, for every sensor going into an engine environment, i.e., for every new piece of hardware that improves the in-situ intelligence of the components, communication wires almost always must follow. The communication wires may be within or between parts, or from the engine to the controller. As more hardware is added, more wires, weight, complexity, and potential for unreliability is also introduced. Thus, wireless communication combined with in-situ processing of data would significantly improve the ability to include sensors into high temperature systems and thus lead toward more intelligent engine systems. NASA Glenn Research Center (GRC) is presently leading the development of electronics, communication systems, and sensors capable of prolonged stable

  19. 77 FR 70464 - Certain Electronic Devices, Including Wireless Communication Devices, Portable Music and Data...

    Science.gov (United States)

    2012-11-26

    ... From the Federal Register Online via the Government Publishing Office INTERNATIONAL TRADE COMMISSION Certain Electronic Devices, Including Wireless Communication Devices, Portable Music and Data... importation of certain electronic devices, including wireless communication devices, portable music and data...

  20. 78 FR 16865 - Certain Electronic Devices, Including Wireless Communication Devices, Portable Music and Data...

    Science.gov (United States)

    2013-03-19

    ... From the Federal Register Online via the Government Publishing Office INTERNATIONAL TRADE COMMISSION Certain Electronic Devices, Including Wireless Communication Devices, Portable Music and Data... importation of certain electronic devices, including wireless communication devices, portable music and data...

  1. Origin of long-lived oscillations in 2D-spectra of a quantum vibronic model: Electronic versus vibrational coherence

    Energy Technology Data Exchange (ETDEWEB)

    Plenio, M. B.; Almeida, J.; Huelga, S. F. [Institute for Theoretical Physics, Albert-Einstein-Allee 11, University Ulm, D-89069 Ulm (Germany)

    2013-12-21

    We demonstrate that the coupling of excitonic and vibrational motion in biological complexes can provide mechanisms to explain the long-lived oscillations that have been obtained in nonlinear spectroscopic signals of different photosynthetic pigment protein complexes and we discuss the contributions of excitonic versus purely vibrational components to these oscillatory features. Considering a dimer model coupled to a structured spectral density we exemplify the fundamental aspects of the electron-phonon dynamics, and by analyzing separately the different contributions to the nonlinear signal, we show that for realistic parameter regimes purely electronic coherence is of the same order as purely vibrational coherence in the electronic ground state. Moreover, we demonstrate how the latter relies upon the excitonic interaction to manifest. These results link recently proposed microscopic, non-equilibrium mechanisms to support long lived coherence at ambient temperatures with actual experimental observations of oscillatory behaviour using 2D photon echo techniques to corroborate the fundamental importance of the interplay of electronic and vibrational degrees of freedom in the dynamics of light harvesting aggregates.

  2. Origin of long-lived oscillations in 2D-spectra of a quantum vibronic model: electronic versus vibrational coherence.

    Science.gov (United States)

    Plenio, M B; Almeida, J; Huelga, S F

    2013-12-21

    We demonstrate that the coupling of excitonic and vibrational motion in biological complexes can provide mechanisms to explain the long-lived oscillations that have been obtained in nonlinear spectroscopic signals of different photosynthetic pigment protein complexes and we discuss the contributions of excitonic versus purely vibrational components to these oscillatory features. Considering a dimer model coupled to a structured spectral density we exemplify the fundamental aspects of the electron-phonon dynamics, and by analyzing separately the different contributions to the nonlinear signal, we show that for realistic parameter regimes purely electronic coherence is of the same order as purely vibrational coherence in the electronic ground state. Moreover, we demonstrate how the latter relies upon the excitonic interaction to manifest. These results link recently proposed microscopic, non-equilibrium mechanisms to support long lived coherence at ambient temperatures with actual experimental observations of oscillatory behaviour using 2D photon echo techniques to corroborate the fundamental importance of the interplay of electronic and vibrational degrees of freedom in the dynamics of light harvesting aggregates.

  3. 75 FR 10502 - In the Matter of Certain Electronic Devices, Including Handheld Wireless Communications Devices...

    Science.gov (United States)

    2010-03-08

    ... COMMISSION In the Matter of Certain Electronic Devices, Including Handheld Wireless Communications Devices...-TA-667 and 337-TA-673, Certain Electronic Devices Including Handheld Wireless Communications Devices... electronic devices, including handheld wireless communications devices by reason of infringement of certain...

  4. A first principles study of the mechanical, electronic, and vibrational properties of lead oxide

    Science.gov (United States)

    Zhuravlev, Yu. N.; Korabel'nikov, D. V.

    2017-11-01

    The first principles study of the crystal structure, chemical bonds, elastic and mechanical properties, electron energy band structure and density, and normal long-wave vibrations of nine phases of lead monoxide, dioxide, and tetraoxide has been performed under normal and external pressure within the framework of density functional theory (DFT) with the Perdew-Becke-Ernzerhof (PBE) gradient exchange-correlation functional and its hybrid version with a 25-% Hartree-Fock (HF) exchange contribution in the basis of localized atom orbitals. The behavior of physical parameters has been studied using the cold four- and threeparameter equations of state. The parameters of the crystal structures are in satisfactory agreement with experimental data, and elastic constants indicate their mechanical stability and anisotropy in the elastic properties. The elasticity, shear, and Young moduli, hardness, acoustic velocities, and Debye temperature of dioxide on the one hand and monoxide and tetraoxide on the other hand appreciably differ from each other. The difference between electron properties may be explained by the character of hybridization in the upper filled and lower empty energy bands as evident from the density of states. In monoxide, the indirect band gap width decreases with increasing pressure at a rate of 0.16 eV/GPa, and the direct band gap width increases at a rate of 0.13 eV/GPa. To identify crystalline phases, the frequencies and intensities of long-wave modes active in IR and Raman spectra have been calculated.

  5. Vibrational Surface Electron-Energy-Loss Spectroscopy Probes Confined Surface-Phonon Modes

    Directory of Open Access Journals (Sweden)

    Hugo Lourenço-Martins

    2017-12-01

    Full Text Available Recently, two reports [Krivanek et al. Nature (London 514, 209 (2014NATUAS0028-083610.1038/nature13870, Lagos et al. Nature (London 543, 529 (2017NATUAS0028-083610.1038/nature21699] have demonstrated the amazing possibility to probe vibrational excitations from nanoparticles with a spatial resolution much smaller than the corresponding free-space phonon wavelength using electron-energy-loss spectroscopy (EELS. While Lagos et al. evidenced a strong spatial and spectral modulation of the EELS signal over a nanoparticle, Krivanek et al. did not. Here, we show that discrepancies among different EELS experiments as well as their relation to optical near- and far-field optical experiments [Dai et al. Science 343, 1125 (2014SCIEAS0036-807510.1126/science.1246833] can be understood by introducing the concept of confined bright and dark surface phonon modes, whose density of states is probed by EELS. Such a concise formalism is the vibrational counterpart of the broadly used formalism for localized surface plasmons [Ouyang and Isaacson Philos. Mag. B 60, 481 (1989PMABDJ1364-281210.1080/13642818908205921, García de Abajo and Aizpurua Phys. Rev. B 56, 15873 (1997PRBMDO0163-182910.1103/PhysRevB.56.15873, García de Abajo and Kociak Phys. Rev. Lett. 100, 106804 (2008PRLTAO0031-900710.1103/PhysRevLett.100.106804, Boudarham and Kociak Phys. Rev. B 85, 245447 (2012PRBMDO1098-012110.1103/PhysRevB.85.245447]; it makes it straightforward to predict or interpret phenomena already known for localized surface plasmons such as environment-related energy shifts or the possibility of 3D mapping of the related surface charge densities [Collins et al. ACS Photonics 2, 1628 (2015APCHD52330-402210.1021/acsphotonics.5b00421].

  6. Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol.

    Science.gov (United States)

    Egidi, Franco; Giovannini, Tommaso; Piccardo, Matteo; Bloino, Julien; Cappelli, Chiara; Barone, Vincenzo

    2014-06-10

    Reliable computations of linear and non-linear optical properties of molecular systems in condensed phases require a proper account of stereo-electronic, vibrational, and environmental effects. In the framework of density functional theory, these effects can be accurately introduced using second-order vibrational perturbation theory in conjunction with polarizable continuum models. We illustrate the combination of an anharmonic description of the ground-state potential energy surface with solvation effects treated with the polarizable continuum model (PCM) in the calculation of the electronic, zero-point, and pure vibrational polarizabilities of selected systems. The description of the solvation environment is enriched by taking into account the dynamical aspects of the solute-solvent interactions through the inclusion of both electronic and vibrational non-equilbrium effects, as well as the direct effect of the solvent on the electric field that generates the molecular response (local field effect). This treatment yields accurate results which can be directly compared with experimental findings without the need of empirical corrections.

  7. Adoption and perception of electronic clinical communications in Scotland

    Directory of Open Access Journals (Sweden)

    Claudia Pagliari

    2005-06-01

    Conclusions Significant progress was observed in the implementation of ECCI facilities across Scotland. Users reported that these improved communication and were beneficial, but system reliability, incompatibility and duplication of data hindered more widespread uptake. Data were collected at a transitional phase of the programme. Whilst, among users of ECCI facilities, perceptions of the programme and its potential benefits were generally positive, its full impact will not become evident until the new electronic tools are implemented nationally and have been more fully integrated into normal work routines.

  8. Connecting Biology to Electronics: Molecular Communication via Redox Modality.

    Science.gov (United States)

    Liu, Yi; Li, Jinyang; Tschirhart, Tanya; Terrell, Jessica L; Kim, Eunkyoung; Tsao, Chen-Yu; Kelly, Deanna L; Bentley, William E; Payne, Gregory F

    2017-12-01

    Biology and electronics are both expert at for accessing, analyzing, and responding to information. Biology uses ions, small molecules, and macromolecules to receive, analyze, store, and transmit information, whereas electronic devices receive input in the form of electromagnetic radiation, process the information using electrons, and then transmit output as electromagnetic waves. Generating the capabilities to connect biology-electronic modalities offers exciting opportunities to shape the future of biosensors, point-of-care medicine, and wearable/implantable devices. Redox reactions offer unique opportunities for bio-device communication that spans the molecular modalities of biology and electrical modality of devices. Here, an approach to search for redox information through an interactive electrochemical probing that is analogous to sonar is adopted. The capabilities of this approach to access global chemical information as well as information of specific redox-active chemical entities are illustrated using recent examples. An example of the use of synthetic biology to recognize external molecular information, process this information through intracellular signal transduction pathways, and generate output responses that can be detected by electrical modalities is also provided. Finally, exciting results in the use of redox reactions to actuate biology are provided to illustrate that synthetic biology offers the potential to guide biological response through electrical cues. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Recovering metallic fractions from waste electrical and electronic equipment by a novel vibration system.

    Science.gov (United States)

    Habib, Muddasar; Miles, Nicholas J; Hall, Philip

    2013-03-01

    The need to recover and recycle valuable resources from Waste Electrical and Electronic Equipment (WEEE) is of growing importance as increasing amounts are generated due to shorter product life cycles, market expansions, new product developments and, higher consumption and production rates. The European Commission (EC) directive, 2002/96/EC, on WEEE became law in UK in January 2007 setting targets to recover up to 80% of all WEEE generated. Printed Wire Board (PWB) and/or Printed Circuit Board (PCB) is an important component of WEEE with an ever increasing tonnage being generated. However, the lack of an accurate estimate for PCB production, future supply and uncertain demands of its recycled materials in international markets has provided the motivation to explore different approaches to recycle PCBs. The work contained in this paper focuses on a novel, dry separation methodology in which vertical vibration is used to separate the metallic and non-metallic fractions of PCBs. When PCBs were comminuted to less than 1mm in size, metallic grades as high as 95% (measured by heavy liquid analysis) could be achieved in the recovered products. Copyright © 2012 Elsevier Ltd. All rights reserved.

  10. A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, Nicholas H. C. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Dong, Hui [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Oliver, Thomas A. A. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Fleming, Graham R. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2015-09-28

    Two dimensional electronic spectroscopy has proven to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derive response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.

  11. A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720 (United States)

    2015-09-28

    Two dimensional electronic spectroscopy has proved to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derive response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.

  12. Femtochemistry in the electronic ground state: Dynamic Stark control of vibrational dynamics

    DEFF Research Database (Denmark)

    Shu, Chuan-Cun; Thomas, Esben Folger; Henriksen, Niels Engholm

    2017-01-01

    We study the interplay of vibrational and rotational excitation in a diatomic molecule due to the non-resonant dynamic Stark effect. With a fixed peak intensity, optimal Gaussian pulse durations for maximizing vibrational or rotational transitions are obtained analytically and confirmed numerically...

  13. Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains

    Science.gov (United States)

    Champagne, Benoît; Spassova, Milena; Jadin, Jean-Benoit; Kirtman, Bernard

    2002-03-01

    The effect of charging on the longitudinal second hyperpolarizability of polyacetylene (PA) chains containing up to nearly 70 carbon atoms has been investigated ab initio by characterizing chains with and without an explicit alkali atom (Li, Na, K) as dopant. Whereas charging dramatically enhances the static electronic and vibrational hyperpolarizabilities, γLe(0) and γLv, of an isolated chain at intermediate chain lengths, the presence of an alkali atom counterion substantially reduces this effect. As the size of the alkali atom increases, most properties, including the hyperpolarizabilities, approach those of the isolated chain. Detailed analysis shows that the behavior of γLe(0) is most simply explained in terms of a reduced electrostatic pinning potential due to increased distance between chain and counterion. At all chain lengths studied γLe(0) of PA is enhanced by alkali doping. For chains containing 50 carbon atoms (NC=50), the increase due to K doping is about 9×107a.u., which more than doubles the value for an undoped chain of similar length. The normalized quantity γLe(0)/NC exhibits a maximum for the isolated soliton (at about NC=61) that is over four times that of the infinite undoped (and unbent) chain. When the alkali dopant is taken into account this maximum diminishes considerably and shifts to larger NC than we have considered. In comparison with the maximum for the undoped species (at NC=∞) there is a small enhancement of γLe(0)/NC for K doping, but none for either Li or Na doping at the coupled-perturbed Hartree-Fock (CPHF)/6-31G level of theory. Intermediate length isolated chains bearing a charged soliton show order of magnitude increases in γv for the degenerate four-wave mixing (DFWM) and, especially, electric field-induced second harmonic generation (dc-SHG) processes compared to undoped PA. As in the case of γLe(0) this enhancement persists, but is significantly reduced when the dopant atom is included. Vibrational anharmonicity

  14. Communication: interfacial water structure revealed by ultrafast two-dimensional surface vibrational spectroscopy

    NARCIS (Netherlands)

    Zhang, Z.; Piatkowski, L.; Bakker, H.J.; Bonn, M.

    2011-01-01

    Knowledge of the interfacial water structure is essential for a basic understanding of the many environmental, technological, and biophysical systems in which aqueous interfaces appear. Using ultrafast two-dimensional surface-specific vibrational spectroscopy we show that the structure of heavy

  15. Dissociative electron attachment to vibrationally excited H{sub 2} molecules involving the {sup 2}{Sigma}{sub g}{sup +} resonant Rydberg electronic state

    Energy Technology Data Exchange (ETDEWEB)

    Celiberto, R., E-mail: r.celiberto@poliba.it [Department of Water Engineering and Chemistry, Polytechnic of Bari, 70125 Bari (Italy); Institute of Inorganic Methodologies and Plasmas, CNR, 70125 Bari (Italy); Janev, R.K., E-mail: r.janev@fz-juelich.de [Macedonian Academy of Sciences and Arts, P.O.B 428, 1000 Skopje (Macedonia, The Former Yugoslav Republic of); Institute of Energy and Climate Research - Plasma Physics, Forschungszentrum Juelich GmbH Association EURATOM-FZJ, Partner in Trilateral Euregio Cluster, 52425 Juelich (Germany); Wadehra, J.M., E-mail: wadehra@wayne.edu [Physics Department, Wayne State University, Detroit, MI 48202 (United States); Tennyson, J., E-mail: j.tennyson@ucl.ac.uk [Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)

    2012-04-04

    Graphical abstract: Dissociative electron attachment cross sections as a function of the incident electron energy and for the initial vibration levels v{sub i} = 0-5, 10 of the H{sub 2} molecule. Highlights: Black-Right-Pointing-Pointer We calculated electron-hydrogen dissociative attachment cross sections and rates coefficients. Black-Right-Pointing-Pointer Collision processes occurring through a resonant Rydberg state are considered. Black-Right-Pointing-Pointer Cross sections and rates were obtained for vibrationally excited hydrogen molecules. Black-Right-Pointing-Pointer The cross sections exhibit pronounced oscillatory structures. Black-Right-Pointing-Pointer A comparison with the process involving the electron-hydrogen resonant ground state is discussed. - Abstract: Dissociative electron attachment cross sections (DEA) on vibrationally excited H{sub 2} molecule taking place via the {sup 2}{Sigma}{sub g}{sup +} Rydberg-excited resonant state are studied using the local complex potential (LCP) model for resonant collisions. The cross sections are calculated for all initial vibrational levels (v{sub i} = 0-14) of the neutral molecule. In contrast to the previously noted dramatic increase in the DEA cross sections with increasing v{sub i}, when the process proceeds via the X {sup 2}{Sigma}{sub u}{sup +} shape resonance of H{sub 2}, for the {sup 2}{Sigma}{sub g}{sup +} Rydberg resonance the cross sections increase only gradually up to v{sub i} = 3 and then decrease. Moreover, the cross sections for v{sub i} Greater-Than-Or-Slanted-Equal-To 6 exhibit pronounced oscillatory structures. A discussion of the origin of the observed behavior of calculated cross sections is given. The DEA rate coefficients for all v{sub i} levels are also calculated in the 0.5-1000 eV temperature range.

  16. Fourier transform two-dimensional electronic-vibrational spectroscopy using an octave-spanning mid-IR probe.

    Science.gov (United States)

    Gaynor, James D; Courtney, Trevor L; Balasubramanian, Madhumitha; Khalil, Munira

    2016-06-15

    The development of coherent Fourier transform two-dimensional electronic-vibrational (2D EV) spectroscopy with acousto-optic pulse-shaper-generated near-UV pump pulses and an octave-spanning broadband mid-IR probe pulse is detailed. A 2D EV spectrum of a silicon wafer demonstrates the full experimental capability of this experiment, and a 2D EV spectrum of dissolved hexacyanoferrate establishes the viability of our 2D EV experiment for studying condensed phase molecular ensembles.

  17. Crystalline indole at high pressure: chemical stability, electronic, and vibrational properties.

    Science.gov (United States)

    Citroni, Margherita; Costantini, Barbara; Bini, Roberto; Schettino, Vincenzo

    2009-10-15

    Vibrational and electronic spectra of crystalline indole were measured up to 25.5 GPa at room temperature in a diamond anvil cell. In particular, Fourier transform infrared (FTIR) spectra in the mid-infrared region and two-photon excitation profiles and fluorescence spectra in the region of the HOMO-LUMO transitions were obtained. The analysis of the FTIR spectra revealed a large red-shift of the N-H stretching mode with increasing pressure, indicating the strengthening of the H-bond between the NH group and the pi electron density of nearest neighbor molecules. The frequencies of four vibronic bands belonging to the (1)L(a) and (1)L(b) systems were obtained as a function of pressure. Comparison with literature data shows that the crystal acts as a highly polar environment with regard to the position of the (1)L(b) origin and of the fluorescence maximum, which are largely red-shifted with respect to the gas phase or to solutions in apolar solvents. A large, and increasing with pressure, frequency difference between the (1)L(b) origin and the blue edge of the fluorescence spectrum suggests that the emitting state is (1)L(a), that is known to be more stabilized than (1)L(b) by dipolar relaxation. Crystalline indole was found to be very stable with respect to pressure-induced reactivity. Only traces of a reaction product, containing saturated C-H bonds, are detected after a full compression-decompression cycle. In addition, differently from many unsaturated compounds at high pressure, irradiation with light matching a two-photon absorption for a HOMO-LUMO transition has no enhancing effect on reactivity. The chemical stability of indole at high pressure is ascribed to the crystal structure, where nearest neighbor molecules, formig H-bonds, are not in a favorable position to react, while reaction between equivalent molecules, for which a superposition of the pi electron clouds would be possible, is hindered by H-bonded molecules. Consistently, no excimer emission was

  18. Vibration Sensitivity of a Wide-Temperature Electronically Scanned Pressure Measurement (ESP) Module

    Science.gov (United States)

    Zuckerwar, Allan J.; Garza, Frederico R.

    2001-01-01

    A vibration sensitivity test was conducted on a Wide-Temperature ESP module. The test object was Module "M4," a 16-channel, 4 psi unit scheduled for installation in the Arc Sector of NTF. The module was installed on a vibration exciter and loaded to positive then negative full-scale pressures (+/-2.5 psid). Test variables were the following: Vibration frequencies: 20, 55, 75 Hz. Vibration level: 1 g. Vibration axes: X, Y, Z. The pressure response was measured on each channel, first without and then with the vibration turned on, and the difference analyzed by means of the statistical t-test. The results show that the vibration sensitivity does not exceed 0.01% Full Scale Output per g (with the exception of one channel on one axis) to a 95 percent confidence level. This specification, limited by the resolution of the pressure source, lies well below the total uncertainty specification of 0.1 percent Full Scale Output.

  19. Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

    Directory of Open Access Journals (Sweden)

    Apoorva Dwivedi

    2015-01-01

    Full Text Available The spectroscopic, optical, and electronic properties of tetrahydrofuran and its derivatives were investigated by FTIR techniques. We have done a comparative study of tetrahydrofuran and its derivatives with B3LYP with 6-311 G (d, p as the basis set. Here we have done a relative study of their structures, vibrational assignments, and thermal, electronic, and optical properties of ttetrahydrofuran and its derivatives. We have plotted frontier orbital HOMO-LUMO surfaces and molecular electrostatic potential surfaces to explain the reactive nature of tetrahydrofuran and its derivatives.

  20. Recovering metallic fractions from waste electrical and electronic equipment by a novel vibration system

    Energy Technology Data Exchange (ETDEWEB)

    Habib, Muddasar, E-mail: muddasar77@hotmail.com [Department of Chemical Engineering, University of Engineering and Technology, Peshawar (Pakistan); Miles, Nicholas J.; Hall, Philip [Faculty of Science and Engineering, University of Nottingham Ningbo China, Taikang East Road, Ningbo 315100 (China)

    2013-03-15

    Highlights: ► This work focuses on demonstrating a new scaled up technology to separate the metallic and non-metallic fractions of PCBs. ► PCBs comminuted to <1 mm in size resulted in metallic grade concentration of 95% in some of the recovered products. ► Good separation was observed at 40 mm particle bed height due to the formation of well-structured global convection currents. ► The work reported here contributes to the development of a new approach to dry, fine particle separation. - Abstract: The need to recover and recycle valuable resources from Waste Electrical and Electronic Equipment (WEEE) is of growing importance as increasing amounts are generated due to shorter product life cycles, market expansions, new product developments and, higher consumption and production rates. The European Commission (EC) directive, 2002/96/EC, on WEEE became law in UK in January 2007 setting targets to recover up to 80% of all WEEE generated. Printed Wire Board (PWB) and/or Printed Circuit Board (PCB) is an important component of WEEE with an ever increasing tonnage being generated. However, the lack of an accurate estimate for PCB production, future supply and uncertain demands of its recycled materials in international markets has provided the motivation to explore different approaches to recycle PCBs. The work contained in this paper focuses on a novel, dry separation methodology in which vertical vibration is used to separate the metallic and non-metallic fractions of PCBs. When PCBs were comminuted to less than 1 mm in size, metallic grades as high as 95% (measured by heavy liquid analysis) could be achieved in the recovered products.

  1. Vibrational and electronic circular dichroism study of bile pigments: complexes of bilirubin and biliverdin with metals.

    Science.gov (United States)

    Goncharova, Iryna; Urbanová, Marie

    2009-09-01

    Complexation of bilirubin (BR) and biliverdin (BV) with biogenic and toxic metals (Mn, Cu, Cd, Co, Fe, Ni, Zn, and Ag) has been studied by means of electronic circular dichroism (ECD) and vibrational circular dichroism (VCD). Poly-L-lysine and beta-cyclodextrin in water were chosen as matrices capable of recognizing the single stereoconformer of the pigments with defined M-helicity. Such systems allow structural changes caused by complexation of pigments with metals in aqueous solution at pH 10-11 to be followed using chiroptical methods, which are intrinsically sensitive to spatial structure. These and other spectroscopic techniques have revealed that BV and BR form monomeric complexes with Cd, Cu, and Zn and dimeric complexes with Mn. The stabilities of the complexes with Fe, Ni, Co, and Ag are remarkably lower. The sign of the ECD and VCD patterns of the complexed BV does not change for the chelates of any of the studied metals other than Zn, this exception being interpreted in terms of manifestation of the opposite helicity of BV in its chelate with Zn. In the case of BR, the observed inversion of ECD signal after complexation, together with the analysis of VCD spectra, reveals that a flattening of the molecule takes place, i.e., an increase in the angle between the pyrrinone chromophores without an inversion of helicity. This chiral stereoselectivity, which is very specific in the case of the Zn chelates, is discussed in connection with the specific inhibition of Zn-required enzymes by bile pigments.

  2. Vibration-based Energy Harvesting Systems Characterization Using Automated Electronic Equipment

    Directory of Open Access Journals (Sweden)

    Ioannis KOSMADAKIS

    2015-04-01

    Full Text Available A measurement bench has been developed to fully automate the procedure for the characterization of a vibration-based energy scavenging system. The measurement system is capable of monitoring all important characteristics of a vibration harvesting system (input and output voltage, current, and other parameters, frequency and acceleration values, etc.. It is composed of a PC, typical digital measuring instruments (oscilloscope, waveform generator, etc., certain sensors and actuators, along with a microcontroller based automation module. The automation of the procedure and the manipulation of the acquired data are performed by LabVIEW software. Typical measurements of a system consisting of a vibrating source, a vibration transducer and an active rectifier are presented.

  3. Computer Mediated Communication and the Emergence of "Electronic Opportunism"

    OpenAIRE

    Rocco, Elena; Warglien, Massimo

    1996-01-01

    An experiment on how communication affects cooperation in a social dilemma shows that computer mediated communication (CMC) and face to face communication have markedly different effects on patterns of collective behavior. While face to face communication sustains stable cooperation, CMC makes cooperative agreements in groups extremely fragile, giving rise to waves of opportunistic behavior. Further analysis of communication protocols highlights that the breakdown of ordinary communication ru...

  4. Study of molecular structure, anharmonic vibrational dynamic and electronic properties of sulindac using spectroscopic techniques integrated with quantum chemical calculations

    Science.gov (United States)

    Faizan, Mohd; Alam, Mohammad Jane; Ahmad, Shabbir

    2017-11-01

    In the present investigation, spectroscopic techniques (FTIR, FT-Raman and UV-Vis) and quantum chemical calculations are employed for exploring vibrational and electronic spectra of sulindac compound. The calculations are performed on most stable conformer of the sulindac molecule using density functional theory (DFT). Anharmonic corrections are made to frequencies using vibrational second-order perturbation theory (VPT2). The effect of intermolecular interactions on the vibrational dynamics has been analyzed using dimeric structure of sulindac molecule. Hirshfeld surface analysis and 2D fingerprint plots are utilized to investigate the nature of interaction present in the crystal system. To account for electronic spectra in different solvents, an integral equation formalism of polarizable continuum model (IEFPCM) at TD-DFT/B3LYP/6-31G(d,p) level of theory has been employed. An excellent agreement between the theoretical and experimental data over the entire spectral region is observed. In addition, natural bond orbital (NBO) analysis, frontier molecular orbitals, nonlinear optical properties (NLO) and molecular electrostatic potential (MEP) analysis are also reported.

  5. The Tolman electronic parameter (TEP) and the metal-metal electronic communication in ditopic NHC complexes.

    Science.gov (United States)

    Gusev, Dmitry G; Peris, Eduardo

    2013-05-28

    Whereas the electronic communication between metals in dimetallic organometallic compounds is often assessed through cyclic voltammetric measurements, we have found that the variations in the Tolman electronic parameter (TEP) can also be an alternative and effective way of determining this type of interaction. The TEP values of several (CO)3Ni-NHC-X systems with five different ditopic NHC ligand systems [triazolyldiylidene (A), bis(imidazolylidene) (B), benzobis(imidazolylidene) (C), cyclopenta[f,g]acenaphthylenebis(imidazolylidene) (D) and bis(imidazolidinylidene) (F)] were determined by means of DFT calculations. Based on these values, the electron-withdrawing character of the X metal fragments employed in this study was found to increase in the order IrCp(CO) → RhCl(COD) → Ni(CO)3 → Cr(CO)5 → RhCl(CO)2. We found that the degree of electronic interaction through the ditopic NHC ligands is the strongest in A, followed by B and F, while being weak in B and C. The TEP values and the quantitative analysis of the upper molecular orbitals of A and F and their (CO)3Ni-NHC-Ni(CO)3 complexes strongly suggest that the principal electronic interaction between the metal centres of the M-NHC-M' complexes is of σ-type, via the delocalized HOMO and HOMO - 1 orbitals of the NHC ligands.

  6. 78 FR 32689 - Certain Portable Electronic Communications Devices, Including Mobile Phones and Components...

    Science.gov (United States)

    2013-05-31

    ... Trade Commission has received a complaint entitled Certain Portable Electronic Communications Devices... International Trade Commission (USITC): http://edis.usitc.gov . \\3\\ Electronic Document Information System (EDIS... From the Federal Register Online via the Government Publishing Office INTERNATIONAL TRADE...

  7. Communication: atomic force detection of single-molecule nonlinear optical vibrational spectroscopy.

    Science.gov (United States)

    Saurabh, Prasoon; Mukamel, Shaul

    2014-04-28

    Atomic Force Microscopy (AFM) allows for a highly sensitive detection of spectroscopic signals. This has been first demonstrated for NMR of a single molecule and recently extended to stimulated Raman in the optical regime. We theoretically investigate the use of optical forces to detect time and frequency domain nonlinear optical signals. We show that, with proper phase matching, the AFM-detected signals closely resemble coherent heterodyne-detected signals. Applications are made to AFM-detected and heterodyne-detected vibrational resonances in Coherent Anti-Stokes Raman Spectroscopy (χ((3))) and sum or difference frequency generation (χ((2))).

  8. Super-micron-scale atomistic simulation for electronic transport with atomic vibration: Unified approach from quantum to classical transport

    Science.gov (United States)

    Ishizeki, Keisuke; Sasaoka, Kenji; Konabe, Satoru; Souma, Satofumi; Yamamoto, Takahiro

    2017-07-01

    We develop a powerful simulation method that can treat electronic transport in a super-micron-scale open system with atomic vibration at finite temperature. As an application of the developed method to realistic materials, we simulate electronic transport in metallic single-walled carbon nanotubes from nanometer scale to micrometer scale at room temperature. Based on the simulation results, we successfully identify two different crossovers, namely, ballistic to diffusive crossover and coherent to incoherent crossover, simultaneously and with equal footing, from which the mean free path and the phase coherence length can be extracted clearly. Moreover, we clarify the scaling behavior of the electrical resistance and the electronic current in the crossover regime.

  9. Vibrational and electronic spectroscopy of the retro-carotenoid rhodoxanthin in avian plumage, solid-state films, and solution.

    Science.gov (United States)

    Berg, Christopher J; LaFountain, Amy M; Prum, Richard O; Frank, Harry A; Tauber, Michael J

    2013-11-15

    Rhodoxanthin is one of few retro-carotenoids in nature. These chromophores are defined by a pattern of single and double bond alternation that is reversed relative to most carotenoids. Rhodoxanthin is found in the plumage of several families of birds, including fruit doves (Ptilinopus, Columbidae) and the red cotingas (Phoenicircus, Cotingidae). The coloration associated with the rhodoxanthin-containing plumage of these fruit dove and cotinga species ranges from brilliant red to magenta or purple. In the present study, rhodoxanthin is characterized in situ by UV-Vis reflectance and resonance Raman spectroscopy to gain insights into the mechanisms of color-tuning. The spectra are compared with those of the isolated pigment in solution and in thin solid films. Key vibrational signatures are identified for three isomers of rhodoxanthin, primarily in the fingerprint region. Electronic structure (DFT) calculations are employed to describe the normal modes of vibration, and determine characteristic modes of retro-carotenoids. These results are discussed in the context of various mechanisms that change the electronic absorption, including structural distortion of the chromophore or enhanced delocalization of π-electrons in the ground-state. From the spectroscopic evidence, we suggest that the shift in absorption is likely a consequence of perturbations that primarily affect the excited state of the chromophore. Copyright © 2013 Elsevier Inc. All rights reserved.

  10. Emerging Organizational Electronic Communication Technologies: A Selected Review of the Literature.

    Science.gov (United States)

    Hellweg, Susan A.; And Others

    A selective review of research dealing with emerging organizational electronic communication technologies from the communication, management, and organizational psychology literature was divided into four categories: word processing, electronic mail, computer conferencing, and teleconferencing (audio/video). The analysis was directed specifically…

  11. Addressing Electronic Communications System Learning through a Radar-Based Active Learning Project

    Science.gov (United States)

    Hernandez-Jayo, Unai; López-Garde, Juan-Manuel; Rodríguez-Seco, J. Emilio

    2015-01-01

    In the Master's of Telecommunication Engineering program at the University of Deusto, Spain, courses in communication circuit design, electronic instrumentation, advanced systems for signal processing and radiocommunication systems allow students to acquire concepts crucial to the fields of electronics and communication. During the educational…

  12. 76 FR 45860 - In the Matter of Certain Electronic Devices, Including Wireless Communication Devices, Portable...

    Science.gov (United States)

    2011-08-01

    ... communication devices, portable music and data processing devices, and tablet computers by reason of... communication devices, portable music and data processing devices, and tablet computers that infringe one or... COMMISSION In the Matter of Certain Electronic Devices, Including Wireless Communication Devices, Portable...

  13. Vibrational excitation resulting from electron capture in LUMO of F2 ...

    Indian Academy of Sciences (India)

    resonance anionic Hamiltonian HAB- (AB=F2/HCl) is effected using Lanczos reduction technique followed by fast Fourier transform and the target (AB) vibrational eigenfunctions φνi (R) and φν f (R) are calculated using Fourier grid Hamiltonian method applied to potential energy (PE) curve of the neutral target. The result-.

  14. Enantioselective semi-preparative HPLC separation of PCB metabolites and their absolute structures determined by electronic and vibrational circular dichroism

    Energy Technology Data Exchange (ETDEWEB)

    Tuan, H.P.; Larsson, C.; Huehnerfuss, H. [Hamburg Univ. (Germany). Inst. fuer Organische Chemie; Hoffmann, F.; Froeba, M. [Giessen Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Bergmann, Aa. [Stockholm Univ. (Sweden). Dept. of Environmental Chemistry

    2004-09-15

    The present paper represents a first result of an ongoing systematic study of atropisomeric methylsulfonyl, methylthionyl, hydroxy, and methoxy metabolites of environmentally most relevant PCBs. This involves semi-preparative enantioselective HPLC separation to obtain pure atropisomers from synthesized PCB metabolite standards, their configuration estimation using the electronic circular dichroism (UV-CD) method and the determination / confirmation of these absolute configurations applying the combined vibrational circular dichroism (VCD) / ab initio approach. The following substances have been investigated: 4-HO-, 4-MeO-, 4-MeS-, 4-MeSO2-, 3-MeS- and 3-MeSO{sub 2}-CB149.

  15. Vibrational effects on UV/Vis laser-driven π-electron ring currents in aromatic ring molecules

    Science.gov (United States)

    Mineo, H.; Lin, S. H.; Fujimura, Y.

    2014-10-01

    We present the results of a theoretical study of vibrational effects on UV/Vis laser-driven π-electron ring currents in aromatic ring molecules. We consider vibrational effects on both coherent and non-coherent (single quantum state) ring currents. The coherent ring current originates from an excitation of a pair of quasi-degenerate electronic states by an ultrashort linearly polarized UV/Vis laser pulse, while the non-coherent ring current originates from by an excitation of a degenerated electronic state of an aromatic ring molecule with high symmetry by a circularly polarized electric field of a UV/Vis laser pulse. The magnitude of a generated ring current can be expressed as an average of those of the bond currents for both the coherent and non-coherent cases. We derive an analytical expression for the magnitude of the bond currents in the adiabatic approximation. Using the expression, we performed calculations of a non-coherent ring current generated in the optically allowed excited state (1E1U) of benzene and the time evolution of coherent ring current of (P)-2,2-biphenol. Vibrational effects on the non-coherent ring current of benzene were found to be negligibly small. We paid particular attention to the vibrational effects induced by the torsion mode on time evolution of the coherent ring current along the bond bridging between the two aromatic rings of (P)-2,2-biphenol. By comparing the time evolution of the coherent ring current with that in the frozen-nuclear approximation, we found that inclusion of the low-frequency torsion mode brings about modulations in the beating in the ring current. The modulations in the time evolution of the coherent ring current were brought about by contribution of several pairs of the coherently excited vibronic states. Coherent vibronic ring currents generated from pairs of the coherently excited vibronic states interfere each other. The existence of the pairs originates from relatively large potential displacement of the

  16. Structural, electronic, optical and vibrational properties of nanoscale carbons and nanowires: a colloquial review.

    Science.gov (United States)

    Cole, Milton W; Crespi, Vincent H; Dresselhaus, Mildred S; Dresselhaus, Gene; Fischer, John E; Gutierrez, Humberto R; Kojima, K; Mahan, Gerald D; Rao, Apparao M; Sofo, Jorge O; Tachibana, M; Wako, K; Xiong, Qihua

    2010-08-25

    This review addresses the field of nanoscience as viewed through the lens of the scientific career of Peter Eklund, thus with a special focus on nanocarbons and nanowires. Peter brought to his research an intense focus, imagination, tenacity, breadth and ingenuity rarely seen in modern science. His goal was to capture the essential physics of natural phenomena. This attitude also guides our writing: we focus on basic principles, without sacrificing accuracy, while hoping to convey an enthusiasm for the science commensurate with Peter's. The term 'colloquial review' is intended to capture this style of presentation. The diverse phenomena of condensed matter physics involve electrons, phonons and the structures within which excitations reside. The 'nano' regime presents particularly interesting and challenging science. Finite size effects play a key role, exemplified by the discrete electronic and phonon spectra of C(60) and other fullerenes. The beauty of such molecules (as well as nanotubes and graphene) is reflected by the theoretical principles that govern their behavior. As to the challenge, 'nano' requires special care in materials preparation and treatment, since the surface-to-volume ratio is so high; they also often present difficulties of acquiring an experimental signal, since the samples can be quite small. All of the atoms participate in the various phenomena, without any genuinely 'bulk' properties. Peter was a master of overcoming such challenges. The primary activity of Eklund's research was to measure and understand the vibrations of atoms in carbon materials. Raman spectroscopy was very dear to Peter. He published several papers on the theory of phonons (Eklund et al 1995a Carbon 33 959-72, Eklund et al 1995b Thin Solid Films 257 211-32, Eklund et al 1992 J. Phys. Chem. Solids 53 1391-413, Dresselhaus and Eklund 2000 Adv. Phys. 49 705-814) and many more papers on measuring phonons (Pimenta et al 1998b Phys. Rev. B 58 16016-9, Rao et al 1997a Nature

  17. Structural, electronic, optical and vibrational properties of nanoscale carbons and nanowires: a colloquial review

    Science.gov (United States)

    Cole, Milton W.; Crespi, Vincent H.; Dresselhaus, Mildred S.; Dresselhaus, Gene; Fischer, John E.; Gutierrez, Humberto R.; Kojima, K.; Mahan, Gerald D.; Rao, Apparao M.; Sofo, Jorge O.; Tachibana, M.; Wako, K.; Xiong, Qihua

    2010-08-01

    This review addresses the field of nanoscience as viewed through the lens of the scientific career of Peter Eklund, thus with a special focus on nanocarbons and nanowires. Peter brought to his research an intense focus, imagination, tenacity, breadth and ingenuity rarely seen in modern science. His goal was to capture the essential physics of natural phenomena. This attitude also guides our writing: we focus on basic principles, without sacrificing accuracy, while hoping to convey an enthusiasm for the science commensurate with Peter's. The term 'colloquial review' is intended to capture this style of presentation. The diverse phenomena of condensed matter physics involve electrons, phonons and the structures within which excitations reside. The 'nano' regime presents particularly interesting and challenging science. Finite size effects play a key role, exemplified by the discrete electronic and phonon spectra of C60 and other fullerenes. The beauty of such molecules (as well as nanotubes and graphene) is reflected by the theoretical principles that govern their behavior. As to the challenge, 'nano' requires special care in materials preparation and treatment, since the surface-to-volume ratio is so high; they also often present difficulties of acquiring an experimental signal, since the samples can be quite small. All of the atoms participate in the various phenomena, without any genuinely 'bulk' properties. Peter was a master of overcoming such challenges. The primary activity of Eklund's research was to measure and understand the vibrations of atoms in carbon materials. Raman spectroscopy was very dear to Peter. He published several papers on the theory of phonons (Eklund et al 1995a Carbon 33 959-72, Eklund et al 1995b Thin Solid Films 257 211-32, Eklund et al 1992 J. Phys. Chem. Solids 53 1391-413, Dresselhaus and Eklund 2000 Adv. Phys. 49 705-814) and many more papers on measuring phonons (Pimenta et al 1998b Phys. Rev. B 58 16016-9, Rao et al 1997a Nature

  18. Ultrafast optical nonlinearity, electronic absorption, vibrational spectra and solvent effect studies of ninhydrin

    Science.gov (United States)

    Sajan, D.; Devi, T. Uma; Safakath, K.; Philip, Reji; Němec, Ivan; Karabacak, M.

    2013-05-01

    FT-IR, FT-Raman and UV-Vis spectra of the nonlinear optical molecule ninhydrin have been recorded and analyzed. The equilibrium geometry, bonding features, and harmonic vibrational wavenumbers have been investigated with the help of B3LYP density functional theory method. A detailed interpretation of the vibrational spectra is carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. Solvent effects have been calculated using time-dependent density functional theory in combination with the polarized continuum model. Natural bond orbital analysis confirms the occurrence of strong intermolecular hydrogen bonding in the molecule. Employing the open-aperture z-scan technique, nonlinear optical absorption of the sample has been studied in the ultrafast and short-pulse excitation regimes, using 100 fs and 5 ns laser pulses respectively. It is found that ninhydrin exhibits optical limiting for both excitations, indicating potential photonic applications.

  19. Simulation of Accurate Vibrationally Resolved Electronic Spectra: the Integrated Time-Dependent and Time-Independent Framework

    Science.gov (United States)

    Baiardi, Alberto; Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien

    2014-06-01

    Two parallel theories including Franck-Condon, Herzberg-Teller and Duschinsky (i.e., mode mixing) effects, allowing different approximations for the description of excited state PES have been developed in order to simulate realistic, asymmetric, electronic spectra line-shapes taking into account the vibrational structure: the so-called sum-over-states or time-independent (TI) method and the alternative time-dependent (TD) approach, which exploits the properties of the Fourier transform. The integrated TI-TD procedure included within a general purpose QM code [1,2], allows to compute one photon absorption, fluorescence, phosphorescence, electronic circular dichroism, circularly polarized luminescence and resonance Raman spectra. Combining both approaches, which use a single set of starting data, permits to profit from their respective advantages and minimize their respective limits: the time-dependent route automatically includes all vibrational states and, possibly, temperature effects, while the time-independent route allows to identify and assign single vibronic transitions. Interpretation, analysis and assignment of experimental spectra based on integrated TI-TD vibronic computations will be illustrated for challenging cases of medium-sized open-shell systems in the gas and condensed phases with inclusion of leading anharmonic effects. 1. V. Barone, A. Baiardi, M. Biczysko, J. Bloino, C. Cappelli, F. Lipparini Phys. Chem. Chem. Phys, 14, 12404, (2012) 2. A. Baiardi, V. Barone, J. Bloino J. Chem. Theory Comput., 9, 4097-4115 (2013)

  20. Red shift of the SF6 vibration spectrum induced by the electron absorption: An ab initio study

    Directory of Open Access Journals (Sweden)

    Bin Tang

    2018-01-01

    Full Text Available As a widely used gas insulator, sulfur hexafluoride (SF6 has a large cross section for electron absorption, which may make the molecule ionized to the -1 charge state in the high-voltage environment. Using ab initio calculations, we show that the absorbed electron is located averagely on the six F atoms, occupying the antibonding level of the s-p σ bonds and increasing the S-F bond length. The ionized SF6- molecule decreases its decomposition energy to only 1.5 eV, much lower than that of the neutral molecule (4.8 eV, which can be understood according to the occupying of the antibonding orbital and thus weakening of the s-p σ bonds. The weakening of the bonds results in an obvious red shift in the vibrational modes of the ionized SF6- molecule by 120-270 cm-1, compared to those of the neutral molecule. The detailed origin of these vibrational modes is analyzed. Since the appearance of the ionized SF6- molecules is before the decomposition reaction of the SF6- molecule into low-fluoride sulfides, this method may improve the sensitivity of the defection of the partial discharge and save more time for the prevention of the insulation failure in advance.

  1. Two-Dimensional Electronic-Vibrational Spectroscopy of Chlorophyll a and b

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, Nicholas H. C. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Biophysics and Integrated Bioimaging Div.; Kavli Energy Nanoscience Institute at Berkeley, CA (United States); Fleming, Graham R. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Biophysics and Integrated Bioimaging Div.; Kavli Energy Nanoscience Institute at Berkeley, CA (United States)

    2016-03-03

    Presented are two-dimensional electronic-vibrational (2DEV) spectra of isolated chlorophyll a and b in deuterated ethanol. We excite the Q-band electronic transitions and measure the effects on the carbonyl and C=C double-bond stretch region of the infrared spectrum. With the aid of density functional theory calculations, we provide assignments for the major features of the spectrum. We show how the 2DEV spectra can be used to readily distinguish different solvation states of the chlorophyll, with features corresponding to the minority pentacoordinate magnesium (Mg) species being resolved along each dimension of the 2DEV spectra from the dominant hexacoordinate Mg species. These assignments represent a crucial first step toward the application of 2DEV spectroscopy to chlorophyll-containing pigment-protein complexes.

  2. Ultrafast Relaxation Dynamics of Photoexcited Heme Model Compounds: Observation of Multiple Electronic Spin States and Vibrational Cooling.

    Science.gov (United States)

    Govind, Chinju; Karunakaran, Venugopal

    2017-04-13

    Hemin is a unique model compound of heme proteins carrying out variable biological functions. Here, the excited state relaxation dynamics of heme model compounds in the ferric form are systematically investigated by changing the axial ligand (Cl/Br), the peripheral substituent (vinyl/ethyl-meso), and the solvent (methanol/DMSO) using femtosecond pump-probe spectroscopy upon excitation at 380 nm. The relaxation time constants of these model compounds are obtained by global analysis. Excited state deactivation pathway of the model compounds comprising the decay of the porphyrin excited state (S*) to ligand to metal charge transfer state (LMCT, τ 1 ), back electron transfer from metal to ligand (MLCT, τ 2 ), and relaxation to the ground state through different electronic spin states of iron (τ 3 and τ 4 ) are proposed along with the vibrational cooling processes. This is based on the excited state absorption spectral evolution, similarities between the transient absorption spectra of the ferric form and steady state absorption spectra of the low-spin ferrous form, and the data analysis. The observation of an increase of all the relaxation time constants in DMSO compared to the methanol reflects the stabilization of intermediate states involved in the electronic relaxation. The transient absorption spectra of met-myoglobin are also measured for comparison. Thus, the transient absorption spectra of these model compounds reveal the involvement of multiple iron spin states in the electronic relaxation dynamics, which could be an alternative pathway to the ground state beside the vibrational cooling processes and associated with the inherent features of the heme b type.

  3. The use of electronic devices for communication with colleagues and other healthcare professionals - nursing professionals' perspectives.

    Science.gov (United States)

    Koivunen, Marita; Niemi, Anne; Hupli, Maija

    2015-03-01

    The aim of the study is to describe nursing professionals' experiences of the use of electronic devices for communication with colleagues and other healthcare professionals. Information and communication technology applications in health care are rapidly expanding, thanks to the fast-growing penetration of the Internet and mobile technology. Communication between professionals in health care is essential for patient safety and quality of care. Implementing new methods for communication among healthcare professionals is important. A cross-sectional survey was used in the study. The data were collected in spring 2012 using an electronic questionnaire with structured and open-ended questions. The target group comprised the nursing professionals (N = 567, n = 123) in one healthcare district who worked in outpatient clinics in publically funded health care in Finland. Nursing professionals use different electronic devices for communication with each other. The most often used method was email, while the least used methods were question-answer programmes and synchronous communication channels on the Internet. Communication using electronic devices was used for practical nursing, improving personnel competences, organizing daily operations and administrative tasks. Electronic devices may speed up the management of patient data, improve staff cooperation and competence and make more effective use of working time. The obstacles were concern about information security, lack of technical skills, unworkable technology and decreasing social interaction. According to our findings, despite the obstacles related to use of information technology, the use of electronic devices to support communication among healthcare professionals appears to be useful. © 2014 John Wiley & Sons Ltd.

  4. Impact assessment of electronic mass communication in a tertiary ...

    African Journals Online (AJOL)

    The proliferation of computer networks and Internet access opened new communication channels such as blogs, websites, e-mail, social media and mobile apps. In view of the current economic recession in Nigeria, tertiary institutions are turning to information technology for educational and communications solutions to ...

  5. Electronic Mentoring as an Example for the Use of Information and Communications Technology in Engineering Education

    Science.gov (United States)

    Mueller, Sigrid

    2004-01-01

    Electronic mentoring programmes at colleges and universities and especially in engineering and science are a relatively new phenomenon. Electronic mentoring has been developed based on the possibilities unique to information and communications technology. The common feature of electronic mentoring programmes is the independence from geography and…

  6. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations.

    Science.gov (United States)

    Sparta, Manuel; Hansen, Mikkel B; Matito, Eduard; Toffoli, Daniele; Christiansen, Ove

    2010-10-12

    The availability of an accurate representation of the potential energy surface (PES) is an essential prerequisite in an anharmonic vibrational calculation. At the same time, the high dimensionality of the fully coupled PES and the adverse scaling properties with respect to the molecular size make the construction of an accurate PES a computationally demanding task. In the past few years, our group tested and developed a series of tools and techniques aimed at defining computationally efficient, black-box protocols for the construction of PESs for use in vibrational calculations. This includes the definition of an adaptive density-guided approach (ADGA) for the construction of PESs from an automatically generated set of evaluation points. Another separate aspect has been the exploration of the use of derivative information through modified Shepard (MS) interpolation/extrapolation procedures. With this article, we present an assembled machinery where these methods are embedded in an efficient way to provide both a general machinery as well as concrete computational protocols. In this framework we introduce and discuss the accuracy and computational efficiency of two methods, called ADGA[2gx3M] and ADGA[2hx3M], where the ADGA recipe is used (with MS interpolation) to automatically define modest sized grids for up to two-mode couplings, while MS extrapolation based on, respectively, gradients only and gradients and Hessians from the ADGA determined points provides access to sufficiently accurate three-mode couplings. The performance of the resulting potentials is investigated in vibrational coupled cluster (VCC) calculations. Three molecular systems serve as benchmarks: a trisubstituted methane (CHFClBr), methanimine (CH2NH), and oxazole (C3H3NO). Furthermore, methanimine and oxazole are addressed in accurate calculations aiming to reproduce experimental results.

  7. Nonequilibrium electron-vibration coupling and conductance fluctuations in a C60 junction

    DEFF Research Database (Denmark)

    Ulstrup, Søren; Frederiksen, Thomas; Brandbyge, Mads

    2012-01-01

    We investigate chemical bond formation and conductance in a molecular C60 junction under finite bias voltage using first-principles calculations based on density functional theory and nonequilibrium Green's functions (DFT-NEGF). At the point of contact formation we identify a remarkably strong...... displacement. Combined with a vibrational heating mechanism we construct a model from our results that explain the polarity-dependent two-level conductance fluctuations observed in recent scanning tunneling microscopy (STM) experiments [N. Ne´el et al., Nano Lett. 11, 3593 (2011)]. These findings highlight...

  8. Electron acoustic wave propagation in a two-electron-temperature plasma layer applied to the problem of hypersonic vehicle communication

    Science.gov (United States)

    Sotnikov, Vladimir; Rose, David

    2008-11-01

    Problem of electromagnetic wave propagation through a plasma sheath surrounding reentry vehicles and vehicles traveling at hypersonic velocities at high altitudes attracts the attention of many researchers. High plasma density inside a plasma sheath around a hypersonic vehicle prevents propagation of electromagnetic waves with the frequencies below the local plasma frequency. This results in RF frequency communication problems. One possibility to mitigate this problem is to induce a two-temperature electron distribution inside the plasma sheath. This allows electron acoustic waves (EAWs) with frequencies well below the local plasma frequency (fp ˜ 9 GHz) to propagate through a plasma layer, enabling communication. A small hot electron population is produced in the sheath by injection of an energetic electron beam in the sheath from the vehicle. Excitation, propagation, and attenuation of EAWs inside a plasma sheath in the presence of an electron beam has been investigated as well as efficiency of transformation of EAWs into electromagnetic waves on the sheath boundary.

  9. New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range.

    Science.gov (United States)

    Tyuterev, Vladimir G; Kochanov, Roman V; Tashkun, Sergey A; Holka, Filip; Szalay, Péter G

    2013-10-07

    An accurate description of the complicated shape of the potential energy surface (PES) and that of the highly excited vibration states is of crucial importance for various unsolved issues in the spectroscopy and dynamics of ozone and remains a challenge for the theory. In this work a new analytical representation is proposed for the PES of the ground electronic state of the ozone molecule in the range covering the main potential well and the transition state towards the dissociation. This model accounts for particular features specific to the ozone PES for large variations of nuclear displacements along the minimum energy path. The impact of the shape of the PES near the transition state (existence of the "reef structure") on vibration energy levels was studied for the first time. The major purpose of this work was to provide accurate theoretical predictions for ozone vibrational band centres at the energy range near the dissociation threshold, which would be helpful for understanding the very complicated high-resolution spectra and its analyses currently in progress. Extended ab initio electronic structure calculations were carried out enabling the determination of the parameters of a minimum energy path PES model resulting in a new set of theoretical vibrational levels of ozone. A comparison with recent high-resolution spectroscopic data on the vibrational levels gives the root-mean-square deviations below 1 cm(-1) for ozone band centres up to 90% of the dissociation energy. New ab initio vibrational predictions represent a significant improvement with respect to all previously available calculations.

  10. Perspective on quantifying electron localization/delocalization, non-linear optical response and vibrational analysis of 4-(dimethylamino)benzaldehyde-2,4-dinitroaniline

    Science.gov (United States)

    Arun Sasi, B. S.; Jebin, R. P.; Suthan, T.; James, C.

    2017-10-01

    An organic nonlinear optical material 4-(dimethylamino)benzaldehyde-2,4-dinitroaniline (DMBDNA) has been grown by slow evaporation technique. Vibrational spectral analysis has been carried out using FT Raman, FT-IR and UV-Vis spectroscopic techniques. The influence of intramolecular charge transfer within the molecule has been studied on the basis of NBO analysis. Vibrational frequencies have been calculated and scaled, which has been compared with the experimental FT-IR and FT Raman spectra. The effect of electronic localization and delocalization within the molecule is conceded on the basis of electron density partitioning paradigm.

  11. Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: the Role of Vibrational Effects

    Science.gov (United States)

    Hodecker, Manuel; Biczysko, Malgorzata; Dreuw, Andreas; Barone, Vincenzo

    2017-01-01

    Vibrationally resolved one-photon absorption and electronic circular dichroism spectra of (R)-methyl oxirane were calculated with different electronic and vibronic models selecting, through an analysis of the convergence of the results, the best compromise between reliability and computational cost. Linear-response TD-DFT/CAM-B3LYP/SNST electronic computations in conjunction with the simple vertical gradient vibronic model were chosen and employed for systematic comparison with the available experimental data. Remarkable agreement between simulated and experimental spectra was achieved for both one photon absorption and circular dichroism concerning peak positions, relative intensities, and general spectral shapes considering the computational efficiency of the chosen theoretical approach. The significant improvement of the results with respect to smearing of vertical electronic transitions by phenomenological Gaussian functions and the possible inclusion of solvent effects by polarizable continuum models at a negligible additional cost paves the route toward the simulation and analysis of spectral shapes of complex molecular systems in their natural environment. PMID:27159495

  12. Electron in the field of flexural vibrations of a membrane: Quantum time, magnetic oscillations, and coherence breaking

    Energy Technology Data Exchange (ETDEWEB)

    Gornyi, I. V. [Karlsruhe Institute of Technology, Institut für Nanotechnologie (Germany); Dmitriev, A. P., E-mail: apd1812@hotmail.com [Russian Academy of Sciences, Ioffe Physicotechnical Institute (Russian Federation); Mirlin, A. D.; Protopopov, I. V. [Karlsruhe Institute of Technology, Institut für Nanotechnologie (Germany)

    2016-08-15

    We have studied the motion of an electron in a membrane under the influence of flexural vibrations with a correlator that decreases upon an increase in the distance in accordance with the law r–{sup 2η}. We have conducted a detailed consideration of the case with η < 1/2, in which the perturbation theory is inapplicable, even for an arbitrarily weak interaction. It is shown that, in this case, reciprocal quantum time 1/τ{sub q} is proportional to g{sup 1/(1–η)}T{sup (2–η)/(2–2η)}, where g is the electron–phonon interaction constant and T is the temperature. The method developed here is applied for calculating the electron density of states in a magnetic field perpendicular to the membrane. In particular, it is shown that the Landau levels in the regime with ω{sub c}τ{sub q} » 1 have a Gaussian shape with a width that depends on the magnetic field as B{sup η}. In addition, we calculate the time τ{sub φ} of dephasing of the electron wave function that emerges due to the interaction with flexural phonons for η < 1/2. It has been shown that, in several temperature intervals, quantity 1/τ{sub φ} can be expressed by various power functions of the electron–phonon interaction constant, temperature, and electron energy.

  13. Conformational analysis, inter-molecular interactions, electronic properties and vibrational spectroscopic studies on cis-4-hydroxy-d-proline

    Directory of Open Access Journals (Sweden)

    Ambrish Kumar Srivastava

    2016-12-01

    Full Text Available The present study deals with a non-native amino acid, cis-4-hydroxy-d-proline (CHDP using density functional theory at B3LYP/6-31+G(d,p level. The potential energy surface scan reveals the global minimum structure of CHDP along with two potential conformers. Highest occupied molecular orbital, lowest unoccupied molecular orbital, and molecular electrostatic potential surfaces are used to explain the chemical reactivity of title molecule. The atomic charge analysis has been carried out using Mulliken and natural population schemes. The equilibrium geometry of CHDP dimer has been obtained and inter-molecular interactions are explored using QTAIM and Natural bonding orbital analyses. Vibrational spectroscopic analysis has been performed on CHDP monomer and dimer at the same level of theory. Assignments to all vibrational modes up to 400 cm−1 have been offered along with their potential energy distribution to the maximum possible accuracy. The calculated frequencies are scaled by an equation, rather than by a constant factor and then compared with experimental FT-IR frequencies obtained by KBr disc and Nujol mull techniques. A number of electronic and thermodynamic parameters have also been evaluated for CHDP monomer and dimer.

  14. College students' use of electronic communication with parents: links to loneliness, attachment, and relationship quality.

    Science.gov (United States)

    Gentzler, Amy L; Oberhauser, Ann M; Westerman, David; Nadorff, Danielle K

    2011-01-01

    Despite the ubiquitous use of new communication technologies, gaps in our knowledge remain regarding who is likely to rely on particular technologies and potential ramifications of these forms of communication on individuals' relationships and adjustment. In an online survey, 211 college students reported on their use of electronic communication with a parent who they identified as their closest family member. Results indicated that students who report more frequent phone conversations with parents also report more satisfying, intimate, and supportive parental relationships, but those students who use a social-networking site to communicate with parents report higher levels of loneliness, anxious attachment, as well as conflict within the parental relationship. The findings offer new evidence on how electronic communication technology with parents is related to adjustment in college students. Our study also suggests that further research is needed using longitudinal designs to understand better young adults' use of technology to communicate in today's society.

  15. Theoretical studies on the electronic structure, charge distribution and vibrational spectra of diglyme-M(+)-AsF(6)(-) (M=Li, Na, K).

    Science.gov (United States)

    Pinjari, Rahul V; Joshi, Kaustubh A; Gejji, Shridhar P

    2008-12-01

    Electronic structure and the vibrational spectra of CH(3)(OCH(2)CH(2))(2)OCH(3)-M(+)-AsF(6)(-) (M=Li, Na, K) have been obtained using the density functional theory. Lithium ion exhibits a pentavalent coordination via 3 oxygens from diglyme and two fluorines of AsF(6)(-) whereas Na(+) and K(+) exhibit coordinate number 6 with 3 fluorines of the anion binding to alkali metal in these complexes. Analysis of calculated spectra reveal that the CH(2) wag (840-1120 cm(-1)) vibrations in the complex are sensitive to metal ion coordination. A frequency downshift relative to the free anion has been predicted for the vibrations of AsF(6)(-) anion when the fluorines are directly bonded (denoted by F) to metal ion. Consequent reorganization of electron density in the complex engenders a frequency shift in the opposite direction for As-F vibrations wherein the fluorine atoms are not coordinating to the alkali metal ion. An approach based on the molecular electron density topography coupled with the difference electron density map explains the direction of the frequency shifts of C-O-C and the As-F stretchings compared to those of free diglyme or AsF(6) anion. A new method, which includes the color-mapping function for the difference molecular electron density (MED), superimposed on the bond critical points in MED topography has been suggested to explain the direction of the frequency shifts in a single attempt.

  16. Development of Communication Strategies for the Marketing of Electronic Banking Services for Individuals

    OpenAIRE

    Dunas Natalia V.

    2017-01-01

    The main aim of the article is to study the trends in the development of communication strategies for the marketing of electronic banking services for individuals by studying the foreign experience in Digital Banking, as well as the situation in the Ukrainian banking market. There offered a comparative characteristic of banking systems of electronic banking services for clients with the purpose of working out flexible methodological approaches for the development of marketing communication st...

  17. A review of national information and communication technologies and a proposed National Electronic Initiative Framework

    OpenAIRE

    Peslak, Alan R.

    2006-01-01

    Information and communications technologies (ICT) have had uneven deployment both between nations and within nations. These differences in the use of ICT and the Internet are part of the “digital divide”, an uneven distribution of information and communications technologies and the benefits that accrue from their use. This article examines electronic initiatives to improve implementation of ICT throughout the world and proposes a multi–level national electronic initiative framework (NEIF) inc...

  18. Electronic and face-to-face communication in maintaining social relationships

    OpenAIRE

    Tillema, T; Dijst, M.J.; Schwanen, T.

    2007-01-01

    Although the spectacular spread of wired and wireless communication technologies such as the Internet and mobile phone have been discussed extensively in the academic literature, knowledge of the interactions among face-to-face (F2F) and electronic communication modes and their implications for travel behavior is rather limited. The same is true for knowledge about factors influencing the choice for these types of communication. Using survey data collected among 662 respondents, this paper ai...

  19. Communication: Electronic flux induced by crossing the transition state

    Science.gov (United States)

    Jia, Dongming; Manz, Jörn; Yang, Yonggang

    2018-01-01

    We present a new effect of chemical reactions, e.g., isomerizations, that occurs when the reactants pass along the transition state, on the way to products. It is based on the well-known fact that at the transition state, the electronic structure of one isomer changes to the other. We discover that this switch of electronic structure causes a strong electronic flux that is well distinguishable from the usual flux of electrons that travel with the nuclei. As a simple but clear example, the effect is demonstrated here for bond length isomerization of Na2 (21Σu+), with adiabatic crossing the barrier between the inner and outer wells of the double minimum potential that support different "Rydberg" and "ionic" type electronic structures, respectively.

  20. Electronic and face-to-face communication in maintaining social relationships

    NARCIS (Netherlands)

    Tillema, T.; Dijst, M.J.; Schwanen, T.

    2007-01-01

    Although the spectacular spread of wired and wireless communication technologies such as the Internet and mobile phone have been discussed extensively in the academic literature, knowledge of the interactions among face-to-face (F2F) and electronic communication modes and their implications for

  1. Perspectives of healthcare practitioners: An exploration of interprofessional communication using electronic medical records.

    Science.gov (United States)

    Bardach, Shoshana H; Real, Kevin; Bardach, David R

    2017-05-01

    Contemporary state-of-the-art healthcare facilities are incorporating technology into their building design to improve communication and patient care. However, technological innovations may also have unintended consequences. This study seeks to better understand how technology influences interprofessional communication within a hospital setting based in the United States. Nine focus groups were conducted including a range of healthcare professions. The focus groups explored practitioners' experiences working on two floors of a newly designed hospital and included questions about the ways in which technology shaped communication with other healthcare professionals. All focus groups were recorded, transcribed, and coded to identify themes. Participant responses focused on the electronic medical record, and while some benefits of the electronic medical record were discussed, participants indicated use of the electronic medical record has resulted in a reduction of in-person communication. Different charting approaches resulted in barriers to communication between specialties and reduced confidence that other practitioners had received one's notes. Limitations in technology-including limited computer availability, documentation complexity, and sluggish sign-in processes-also were identified as barriers to effective and timely communication between practitioners. Given the ways in which technology shapes interprofessional communication, future research should explore how to create standardised electronic medical record use across professions at the optimal level to support communication and patient care.

  2. Measurement of dynamic patterns of an elastic membrane at bi-modal vibration using high speed electronic speckle pattern interferometry

    Energy Technology Data Exchange (ETDEWEB)

    Preciado, Jorge Sanchez; Lopez, Carlos Perez; Santoyo, Fernando Mendoza [Grupo de Metrología Optica, Centro de Investigaciones en Óptica, A. C. Loma del Bosque 115, Col. Lomas del Campestre, León, Guanajuato, 37150 (Mexico)

    2014-05-27

    Implementing a hybrid arrangement of Laser Doppler Vibrometry (LDV) and high speed Electronic Speckle Pattern Interferometry (ESPI) we were able to measure the dynamic patterns of a flat rectangular elastic membrane clamped at its edges stimulated with the sum of two resonance frequencies. ESPI is a versatile technique to analyze in real-time the deformation of a membrane since its low computational cost and easy implementation of the optical setup. Elastic membranes present nonlinear behaviors when stimulated with low amplitude signals. The elastic membrane under test, with several non rational related vibrating modals below the 200 Hz, was stimulated with two consecutives resonant frequencies. The ESPI patterns, acquired at high speed rates, shown a similar behavior for the dual frequency stimulation as in the case of patterns formed with the entrainment frequency. We think this may be related to the effects observed in the application of dual frequency stimulation in ultrasound.

  3. Multi-channel electronic and vibrational dynamics in polyatomic resonant high-order harmonic generation

    Science.gov (United States)

    Ferré, A.; Boguslavskiy, A. E.; Dagan, M.; Blanchet, V.; Bruner, B. D.; Burgy, F.; Camper, A.; Descamps, D.; Fabre, B.; Fedorov, N.; Gaudin, J.; Geoffroy, G.; Mikosch, J.; Patchkovskii, S.; Petit, S.; Ruchon, T.; Soifer, H.; Staedter, D.; Wilkinson, I.; Stolow, A.; Dudovich, N.; Mairesse, Y.

    2015-01-01

    High-order harmonic generation in polyatomic molecules generally involves multiple channels of ionization. Their relative contribution can be strongly influenced by the presence of resonances, whose assignment remains a major challenge for high-harmonic spectroscopy. Here we present a multi-modal approach for the investigation of unaligned polyatomic molecules, using SF6 as an example. We combine methods from extreme-ultraviolet spectroscopy, above-threshold ionization and attosecond metrology. Fragment-resolved above-threshold ionization measurements reveal that strong-field ionization opens at least three channels. A shape resonance in one of them is found to dominate the signal in the 20–26 eV range. This resonance induces a phase jump in the harmonic emission, a switch in the polarization state and different dynamical responses to molecular vibrations. This study demonstrates a method for extending high-harmonic spectroscopy to polyatomic molecules, where complex attosecond dynamics are expected. PMID:25608712

  4. Exploring the effect of vibronic contributions on light harvesting efficiency of NKX-2587 derivatives through vibrationally resolved electronic spectra

    Science.gov (United States)

    Yang, Pan; Shen, Wei; Li, Ming; He, Rongxing

    2017-01-01

    The vibrationally resolved electronic spectra of five metal-free NKX-2587 derivatives containing heteroatom with different atomic sizes and electronegativity, were simulated within the Franck-Condon approximation including the Herzberg-Teller and Duschinsky effects, aimed at exploring the correlation of vibronic structure associated with the spectrum and efficiency of dye sensitized solar cells (DSSCs). The parameters of short-circuit current density (Jsc) and open circuit voltage (Voc) involving efficiency of DSSCs, such as total dipole moments (μnormal), the light harvesting efficiency (LHE), injection driving force (Δ Ginject), and the number of electrons in the conduction band (nc), were calculated and discussed in detail. Results showed that the heteroatoms in the same period with large size and weak electronegativity and the ones in the same main group with large size and weak electronegativity are beneficial to Voc. The sizes and electronegativity of the heteroatoms have a weak effect on Jsc. The low-frequency modes play important roles in enhancing the intensities of the electronic spectra and structures can affect light harvesting efficiency (LHE). In this sense, our results provided guidance for understanding the sources of spectral intensities of dye molecules, and a valuable help for rational design of new molecules to improve the energy conversion efficiency (η) of DSSCs.

  5. Making Sense of Electronic Communication in an Organizational Context

    DEFF Research Database (Denmark)

    Bansler, Jørgen P.; Havn, Erling C.

    2003-01-01

    that the process of technology-use mediation is more complex and indeterminate than earlier literature suggests. In particular, we want to draw attention to the fact that advanced computer-mediated communication technologies are equivocal and that technology-use mediation consequently requires ongoing sensemaking....

  6. Proceedings of 2011 International Conference on Electronic Engineering, Communication and Management

    CERN Document Server

    Lin, Sally

    2012-01-01

      This volume presents the main results of 2011 International Conference on Electronic  Engineering, Communication and Management (EECM2011) held December 24-25, 2011, Beijing China. The EECM2011 is an integrated conference providing a valuable opportunity for researchers, scholars and scientists to exchange their ideas face to face together. The main focus of the EECM 2011 and the present 2 volumes “Advances in Electronic Engineering, Communication and Management” is on Power Engineering, Electrical engineering applications, Electrical machines, as well as Communication and Information Systems Engineering.

  7. Proceedings of 2011 International Conference on Electronic Engineering, Communication and Management

    CERN Document Server

    Lin, Sally

    2012-01-01

    This volume presents the main results of 2011 International Conference on Electronic  Engineering, Communication and Management (EECM2011) held December 24-25, 2011, Beijing China. The EECM2011 is an integrated conference providing a valuable opportunity for researchers, scholars and scientists to exchange their ideas face to face together. The main focus of the EECM 2011 and the present 2 volumes “Advances in Electronic Engineering, Communication and Management” is on Power Engineering, Electrical engineering applications, Electrical machines, as well as Communication and Information Systems Engineering.

  8. Curious matrix effects: a computational, electron diffraction, and vibrational spectroscopic study of dysprosium triiodide.

    Science.gov (United States)

    Varga, Zoltán; Groen, Cornelis Petrus; Kolonits, Mária; Hargittai, Magdolna

    2010-07-21

    The molecular and electronic structure of dysprosium triiodide, DyI(3), and its dimer, Dy(2)I(6), was determined by high level computations, gas-phase electron diffraction, and gas-phase infrared and matrix-isolation infrared and Raman spectroscopy. The free monomeric molecule is planar from all methods with an equilibrium bond length of 2.808(9) A; the thermal average bond length from electron diffraction is 2.828(6) A. The molecule forms complexes in the matrix-isolation experiments causing pyramidalisation of planar monomeric molecules. The likelihood of having both pyramidal and planar DyI(3) molecules in the matrix is discussed in order to explain certain features of the spectra. Our computations suggest that the dimer geometry depends on the occupation of the partially filled 4f orbitals. As this is the third molecule in the dysprosium trihalide series studied, trends in their electronic and molecular structures are presented and discussed.

  9. The coupling of lattice vibrations to spin dynamics and electronic properties of paramagnetic Fe and CrN revealed by first-principles methods

    Science.gov (United States)

    Alling, BjöRn

    We report the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron employing the disordered local moments molecular dynamics (DLM-MD). Vibrations strongly affect the distribution of local magnetic moments and the electronic density of states in the paramagnetic regime. When the coupling between vibrations and magnetism is taken into account at the γ- δ transition temperature (1662 K), the lattice distortions cause very similar mean magnetic moments and total electronic density of states of both bcc and fcc structures. Consequently, our simulations suggest that at the γ- δ transition temperature, electronic and magnetic contributions to the Gibbs free energy are extremely similar in bcc and fcc Fe. In the next step, going beyond the approximation of magnetism as an adiabatically fast degree of freedom, we study paramagnetic CrN using a combination of atomistic spin dynamics and ab-initio molecular dynamics. We demonstrate how the relaxation time scales of the transverse spin dynamics and atomic vibrations are rather similar and study the impact of their explicit coupling on properties such as pair-correlation functions, potential energies, and trajectories.

  10. 12 CFR 617.7005 - When may electronic communications be used in the borrower rights process?

    Science.gov (United States)

    2010-01-01

    ... borrower rights process? Qualified lenders may use, with the parties' agreement, electronic commerce (E-commerce), including electronic communications for borrower rights disclosures. Part 609 of this chapter addresses when a qualified lender may use E-commerce. Consistent with these rules, a qualified lender should...

  11. Communication and Industrial Electronics. Trade and Industrial Education Trade Preparatory Training Guide.

    Science.gov (United States)

    Nebraska State Dept. of Education, Lincoln. Div. of Vocational Education.

    One of a series of curriculum guides prepared for the electricity/electronics occupations cluster, this guide identifies the essentials of the communication and industrial electronics trade as recommended by the successful electrical servicemen. An instructional program based upon the implementation of the guide is expected to prepare a student to…

  12. Wireless Communication Electronics Introduction to RF Circuits and Design Techniques

    CERN Document Server

    Sobot, Robert

    2012-01-01

    This book is intended for senior undergraduate and graduate students as well as practicing engineers who are involved in design and analysis of radio frequency (RF) circuits.  Detailed tutorials are included on all major topics required to understand fundamental principles behind both the main sub-circuits required to design an RF transceiver and the whole communication system. Starting with review of fundamental principles in electromagnetic (EM) transmission and signal propagation, through detailed practical analysis of RF amplifier, mixer, modulator, demodulator, and oscillator circuit topologies, all the way to the system communication theory behind the RF transceiver operation, this book systematically covers all relevant aspects in a way that is suitable for a single semester university level course.   Offers readers a complete, self-sufficient tutorial style textbook; Includes all relevant topics required to study and design an RF receiver in a consistent, coherent way with appropriate depth for a on...

  13. Communication: Relaxation-limited electronic currents in extended reservoir simulations

    Science.gov (United States)

    Gruss, Daniel; Smolyanitsky, Alex; Zwolak, Michael

    2017-10-01

    Open-system approaches are gaining traction in the simulation of charge transport in nanoscale and molecular electronic devices. In particular, "extended reservoir" simulations, where explicit reservoir degrees of freedom are present, allow for the computation of both real-time and steady-state properties but require relaxation of the extended reservoirs. The strength of this relaxation, γ, influences the conductance, giving rise to a "turnover" behavior analogous to Kramers turnover in chemical reaction rates. We derive explicit, general expressions for the weak and strong relaxation limits. For weak relaxation, the conductance increases linearly with γ and every electronic state of the total explicit system contributes to the electronic current according to its "reduced" weight in the two extended reservoir regions. Essentially, this represents two conductors in series—one at each interface with the implicit reservoirs that provide the relaxation. For strong relaxation, a "dual" expression-one with the same functional form-results, except now proportional to 1/γ and dependent on the system of interest's electronic states, reflecting that the strong relaxation is localizing electrons in the extended reservoirs. Higher order behavior (e.g., γ2 or 1/γ2) can occur when there is a gap in the frequency spectrum. Moreover, inhomogeneity in the frequency spacing can give rise to a pseudo-plateau regime. These findings yield a physically motivated approach to diagnosing numerical simulations and understanding the influence of relaxation, and we examine their occurrence in both simple models and a realistic, fluctuating graphene nanoribbon.

  14. Communication: Relaxation-limited electronic currents in extended reservoir simulations.

    Science.gov (United States)

    Gruss, Daniel; Smolyanitsky, Alex; Zwolak, Michael

    2017-10-14

    Open-system approaches are gaining traction in the simulation of charge transport in nanoscale and molecular electronic devices. In particular, "extended reservoir" simulations, where explicit reservoir degrees of freedom are present, allow for the computation of both real-time and steady-state properties but require relaxation of the extended reservoirs. The strength of this relaxation, γ, influences the conductance, giving rise to a "turnover" behavior analogous to Kramers turnover in chemical reaction rates. We derive explicit, general expressions for the weak and strong relaxation limits. For weak relaxation, the conductance increases linearly with γ and every electronic state of the total explicit system contributes to the electronic current according to its "reduced" weight in the two extended reservoir regions. Essentially, this represents two conductors in series-one at each interface with the implicit reservoirs that provide the relaxation. For strong relaxation, a "dual" expression-one with the same functional form-results, except now proportional to 1/γ and dependent on the system of interest's electronic states, reflecting that the strong relaxation is localizing electrons in the extended reservoirs. Higher order behavior (e.g., γ(2) or 1/γ(2)) can occur when there is a gap in the frequency spectrum. Moreover, inhomogeneity in the frequency spacing can give rise to a pseudo-plateau regime. These findings yield a physically motivated approach to diagnosing numerical simulations and understanding the influence of relaxation, and we examine their occurrence in both simple models and a realistic, fluctuating graphene nanoribbon.

  15. PROBLEM OF INTERNET COMMUNICATION OF UPPER SECONDARY SCHOOL PUPILS IN ELECTRONIC SOCIAL NETWORKS

    Directory of Open Access Journals (Sweden)

    Olga E. Konevshchynska

    2017-09-01

    Full Text Available The article deals with the problem of Internet communication of upper secondary school pupils during interpersonal communication in electronic social networks. The actuality is proved, the system analysis of the psychological and pedagogical, educational-methodical literature of the researched problem is carried out. External written Internet speaking is considered as an important factor in the communication culture of the individual. It has been determined that high level of Internet communication of both students and teachers in the process of interpersonal communication in electronic social networks are important aspects of raising the level of media culture, media information competence of the individual. Also, these ones are necessary requirements of the information society to fulfill project-oriented, educational-cognitive and effective innovative activity in educational practice.

  16. Reusable Electronics and Adaptable Communication as Implemented in the Odin Modular Robot

    DEFF Research Database (Denmark)

    Garcia, Ricardo Franco Mendoza; Lyder, Andreas; Christensen, David Johan

    2009-01-01

    electrical signals. The implementations of actuator and power links show that splitting the electronics into General and Specific boards allows rapid development of different types of modules, and an analysis of performance indicates that the communication system is simple, fast and flexible...... it is suitable for such systems as well as useful for future research into flexible network topologies.......This paper describes the electronics and communication system of Odin, a novel heterogeneous modular robot made of links and joints. The electronics is divided into two printed circuit boards: a General board with reusable components and a Specific board with non-reusable components. While...

  17. Communication: Electron diffraction of ferrocene in superfluid helium droplets

    Science.gov (United States)

    Zhang, Jie; He, Yunteng; Kong, Wei

    2016-06-01

    We report electron diffraction of ferrocene doped in superfluid helium droplets. By taking advantage of the velocity slip in our pulsed droplet beam using a pulsed electron gun, and by doping with a high concentration of ferrocene delivered via a pulsed valve, we can obtain high quality diffraction images from singly doped droplets. Under the optimal doping conditions, 80% of the droplets sampled in the electron beam are doped with just one ferrocene molecule. Extension of this size selection method to dopant clusters has also been demonstrated. However, incomplete separation of dopant clusters might require deconvolution and modeling of the doping process. This method can be used for studies of nucleation processes in superfluid helium droplets.

  18. The use of electronic communication (social network) by open and ...

    African Journals Online (AJOL)

    social network) by open and distance learners, henceforth referred to as ODL in the work. The case of National Open University of Nigeria, Benin study centre. The study is to explore the electronic device mostly used by open and distance ...

  19. Spectral methods for study of the G-protein-coupled receptor rhodopsin: I. Vibrational and electronic spectroscopy

    Science.gov (United States)

    Struts, A. V.; Barmasov, A. V.; Brown, M. F.

    2015-05-01

    Here we review the application of modern spectral methods for the study of G-protein-coupled receptors (GPCRs) using rhodopsin as a prototype. Because X-ray analysis gives us immobile snapshots of protein conformations, it is imperative to apply spectroscopic methods for elucidating their function: vibrational (Raman, FTIR), electronic (UV-visible absorption, fluorescence) spectroscopies, and magnetic resonance (electron paramagnetic resonance, EPR), and nuclear magnetic resonance (NMR). In the first of the two companion articles, we discuss the application of optical spectroscopy for studying rhodopsin in a membrane environment. Information is obtained regarding the time-ordered sequence of events in rhodopsin activation. Isomerization of the chromophore and deprotonation of the retinal Schiff base leads to a structural change of the protein involving the motion of helices H5 and H6 in a pH-dependent process. Information is obtained that is unavailable from X-ray crystallography, which can be combined with spectroscopic studies to achieve a more complete understanding of GPCR function.

  20. Study of conformational stability, structural, electronic and charge transfer properties of cladrin using vibrational spectroscopy and DFT calculations.

    Science.gov (United States)

    Singh, Swapnil; Singh, Harshita; Srivastava, Anubha; Tandon, Poonam; Sinha, Kirti; Bharti, Purnima; Kumar, Sudhir; Kumar, Padam; Maurya, Rakesh

    2014-11-11

    In the present work, a detailed conformational study of cladrin (3-(3,4-dimethoxy phenyl)-7-hydroxychromen-4-one) has been done by using spectroscopic techniques (FT-IR/FT-Raman/UV-Vis/NMR) and quantum chemical calculations. The optimized geometry, wavenumber and intensity of the vibrational bands of the cladrin in ground state were calculated by density functional theory (DFT) employing 6-311++G(d,p) basis sets. The study has been focused on the two most stable conformers that are selected after the full geometry optimization of the molecule. A detailed assignment of the FT-IR and FT-Raman spectra has been done for both the conformers along with potential energy distribution for each vibrational mode. The observed and scaled wavenumber of most of the bands has been found to be in good agreement. The UV-Vis spectrum has been recorded and compared with calculated spectrum. In addition, 1H and 13C nuclear magnetic resonance spectra have been also recorded and compared with the calculated data that shows the inter or intramolecular hydrogen bonding. The electronic properties such as HOMO-LUMO energies were calculated by using time-dependent density functional theory. Molecular electrostatic potential has been plotted to elucidate the reactive part of the molecule. Natural bond orbital analysis was performed to investigate the molecular stability. Non linear optical property of the molecule have been studied by calculating the electric dipole moment (μ) and the first hyperpolarizability (β) that results in the nonlinearity of the molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

  1. Electronic Bottleneck and Coherent Vibrational Effect on Relaxation Dynamics of Photoexcited Ions in Crystals

    National Research Council Canada - National Science Library

    Alfano, R. R

    2000-01-01

    .... The nonequilibrium population of a local mode of 765 cm(sup -1) in Cr(sup 4+):Mg2SiO4 was found to build up during the transition through an electronic bottleneck and decay by interaction with a restricted number of phonon modes...

  2. Direction of CRT waste glass processing: electronics recycling industry communication.

    Science.gov (United States)

    Mueller, Julia R; Boehm, Michael W; Drummond, Charles

    2012-08-01

    Cathode Ray Tube, CRT, waste glass recycling has plagued glass manufacturers, electronics recyclers and electronics waste policy makers for decades because the total supply of waste glass exceeds demand, and the formulations of CRT glass are ill suited for most reuse options. The solutions are to separate the undesirable components (e.g. lead oxide) in the waste and create demand for new products. Achieving this is no simple feat, however, as there are many obstacles: limited knowledge of waste glass composition; limited automation in the recycling process; transportation of recycled material; and a weak and underdeveloped market. Thus one of the main goals of this paper is to advise electronic glass recyclers on how to best manage a diverse supply of glass waste and successfully market to end users. Further, this paper offers future directions for academic and industry research. To develop the recommendations offered here, a combination of approaches were used: (1) a thorough study of historic trends in CRT glass chemistry; (2) bulk glass collection and analysis of cullet from a large-scale glass recycler; (3) conversations with industry members and a review of potential applications; and (4) evaluation of the economic viability of specific uses for recycled CRT glass. If academia and industry can solve these problems (for example by creating a database of composition organized by manufacturer and glass source) then the reuse of CRT glass can be increased. Copyright © 2012 Elsevier Ltd. All rights reserved.

  3. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: vibrations and structure of its excited S(1)(π,π(*)) electronic state.

    Science.gov (United States)

    Shin, Hee Won; Ocola, Esther J; Kim, Sunghwan; Laane, Jaan

    2014-01-21

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π(*)) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π(*)) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π(*)) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π(*)) excited state.

  4. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S{sub 1}(π,π{sup *}) electronic state

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Hee Won; Ocola, Esther J.; Laane, Jaan, E-mail: laane@mail.chem.tamu.edu [Department of Chemistry, Texas A and M University, College Station, Texas 77843-3255 (United States); Kim, Sunghwan [National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, Maryland 20894 (United States)

    2014-01-21

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S{sub 1}(π,π{sup *}) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S{sub 0} and S{sub 1}(π,π{sup *}) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S{sub 0} and S{sub 1}(π,π{sup *}) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S{sub 1}(π,π{sup *}) excited state.

  5. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(π,π*) electronic state

    Science.gov (United States)

    Shin, Hee Won; Ocola, Esther J.; Kim, Sunghwan; Laane, Jaan

    2014-01-01

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π*) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π*) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π*) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π*) excited state. PMID:25669377

  6. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(π,π*) electronic state

    Science.gov (United States)

    Shin, Hee Won; Ocola, Esther J.; Kim, Sunghwan; Laane, Jaan

    2014-01-01

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π*) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π*) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π*) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π*) excited state.

  7. Study of the hybrid controller electronics for the nano-stabilization of mechanical vibrations of CLIC quadrupoles

    CERN Document Server

    Fernandez Carmona, P; Collette, C; Esposito, M; Guinchard, M; Janssens, S; Kuzmin, A; Moron Ballester, R

    2011-01-01

    In order to achieve the required levels of luminosity in the CLIC linear collider, mechanical stabilization of quadrupoles to the nanometre level is required. The paper describes a design of hybrid electronics combining an analogue controller and digital communication with the main machine controller. The choice of local analogue control ensures the required low latency while still keeping sufficiently low noise level. Furthermore, it reduces the power consumption, rack space and cost. Sensitivity to radiation single events upsets is reduced compared to a digital controller. The digital part is required for fine tuning and real time monitoring via digitization of critical parameters.

  8. Mass Communication and Journalism Faculty and Their Electronic Communication with College Students: A Nationwide Examination

    Science.gov (United States)

    Brunner, Brigitta R.; Yates, Bradford L.; Adams, Jennifer Wood

    2008-01-01

    Nearly 700 U.S. journalism and mass communication faculty reported their perceptions of student e-mail use via a Web-based survey. This nationwide study focused on content of e-mail received by faculty and made comparisons based on faculty gender. Nearly half of the respondents reported that they occasionally receive e-mails from students before a…

  9. The Generalized Coherent State ansatz: Application to quantum electron-vibrational dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Borrelli, Raffaele, E-mail: raffaele.borrelli@unito.it [DISAFA, Università di Torino, I-10095 Grugliasco (Italy); Gelin, Maxim F. [Departement of Chemistry, Technische Universität München, D-85747 Garching (Germany)

    2016-12-20

    A new ansatz for molecular vibronic wave functions based on a superposition of time-dependent Generalized Coherent States is developed and analysed. The methodology is specifically tailored to describe the time evolution of the wave function of a system in which several interacting electronic states are coupled to a bath of harmonic oscillators. The equations of motion for the wave packet parameters are obtained by using the Dirac–Frenkel time-dependent variational principle. The methodology is used to describe the quantum dynamical behavior of a model polaron system and its scaling and convergence properties are discussed and compared with numerically exact results.

  10. Oxygen impact on the electronic and vibrational properties of black phosphorus probed by synchrotron infrared nanospectroscopy

    Science.gov (United States)

    Grasseschi, D.; Bahamon, D. A.; Maia, F. C. B.; Castro Neto, A. H.; Freitas, R. O.; de Matos, C. J. S.

    2017-09-01

    Black phosphorus (BP) is a layered crystalline structure presenting a thickness-tunable direct bandgap and a high charge carrier mobility, with, therefore, enormous interest to photonics, optoelectronics and electronics. However, BP’s high susceptibility to oxidation when exposed to ambient conditions is a critical challenge for its implementation into functional systems. Here, we investigate the degradation of BP flakes exposed to various environmental conditions by synchrotron infrared nanospectroscopy (SINS). As a near-field based technique, SINS provides sub-diffractional mid-infrared images and spectra from nano-sized domains. Supported by density functional theory (DFT) calculations, our SINS spectra reveal the formation of nanoscale PO x domains, with x between 0.5 and 1, and a 100 meV red shift in the bandgap of flakes exposed to air for a few minutes. On the other hand, exposure to air for 24 h led to the preferential formation of H3PO4, with complete removal of the electronic transitions from the mid-infrared spectral window, while a long (1 month) exposure to low O2 levels mainly led to the formation of P4O8 and P4O9 species. The SINS analysis allows correlating the morphology of oxidized samples to the oxide type, thus, contributing to a comprehensive characterization of the BP degradation process.

  11. Model of daytime emissions of electronically-vibrationally excited products of O3 and O2 photolysis: application to ozone retrieval

    Directory of Open Access Journals (Sweden)

    V. A. Yankovsky

    2006-11-01

    Full Text Available The traditional kinetics of electronically excited products of O3 and O2 photolysis is supplemented with the processes of the energy transfer between electronically-vibrationally excited levels O2(a1Δg, v and O2(b1Σ+g, v, excited atomic oxygen O(1D, and the O2 molecules in the ground electronic state O2(X3Σg−, v. In contrast to the previous models of kinetics of O2(a1Δg and O2 (b1Σ+g, our model takes into consideration the following basic facts: first, photolysis of O3 and O2 and the processes of energy exchange between the metastable products of photolysis involve generation of oxygen molecules on highly excited vibrational levels in all considered electronic states – b1Σ+g, a1Δg and X3Σg−; second, the absorption of solar radiation not only leads to populating the electronic states on vibrational levels with vibrational quantum number v equal to 0 – O2(b1Σ+g, v=0 (at 762 nm and O2(a1Δg, v=0 (at 1.27 µm, but also leads to populating the excited electronic–vibrational states O2(b1Σ+g, v=1 and O2(b1Σ+g, v=2 (at 689 nm and 629 nm. The proposed model allows one to calculate not only the vertical profiles of the O2(a1Δg, v=0 and O2(b1Σg, v=0 concentrations, but also the profiles of [O2(a1Δg, v≤5], [O2 (b1Σ+g , v=1, 2] and O2(X3Σg−, v=1–35. In the altitude range 60–125 km, consideration of the electronic-vibrational kinetics significantly changes the calculated concentrations of the metastable oxygen molecules and reduces the discrepancy between the altitude profiles of ozone concentrations retrieved from the 762-nm and 1.27-µm emissions measured simultaneously.

  12. Molecular dynamics and simulations study on the vibrational and electronic solvatochromism of benzophenone

    Energy Technology Data Exchange (ETDEWEB)

    Ravi Kumar, Venkatraman; Umapathy, Siva, E-mail: umapathy@ipc.iisc.ernet.in, E-mail: chandra@bii.a-star.edu.sg [Inorganic and Physical Chemistry Department, Indian Institute of Science, Bangalore 560012 (India); Verma, Chandra, E-mail: umapathy@ipc.iisc.ernet.in, E-mail: chandra@bii.a-star.edu.sg [Bioinformatics Institute - A*STAR, 30 Biopolis Street, # 07-01 Matrix, Singapore 138671 (Singapore); School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, Singapore 637551 (Singapore); Department of Biological Sciences, National University of Singapore, 14 Science Drive 4, Singapore 117543 (Singapore)

    2016-02-14

    Solvent plays a key role in diverse physico-chemical and biological processes. Therefore, understanding solute-solvent interactions at the molecular level of detail is of utmost importance. A comprehensive solvatochromic analysis of benzophenone (Bzp) was carried out in various solvents using Raman and electronic spectroscopy, in conjunction with Density Functional Theory (DFT) calculations of supramolecular solute-solvent clusters generated using classical Molecular Dynamics Simulations (c-MDSs). The >C=O stretching frequency undergoes a bathochromic shift with solvent polarity. Interestingly, in protic solvents this peak appears as a doublet: c-MDS and ad hoc explicit solvent ab initio calculations suggest that the lower and higher frequency peaks are associated with the hydrogen bonded and dangling carbonyl group of Bzp, respectively. Additionally, the dangling carbonyl in methanol (MeOH) solvent is 4 cm{sup −1} blue-shifted relative to acetonitrile solvent, despite their similar dipolarity/polarizability. This suggests that the cybotactic region of the dangling carbonyl group in MeOH is very different from its bulk solvent structure. Therefore, we propose that this blue-shift of the dangling carbonyl originates in the hydrophobic solvation shell around it resulting from extended hydrogen bonding network of the protic solvents. Furthermore, the 1{sup 1}nπ{sup ∗} (band I) and 1{sup 1}ππ{sup ∗} (band II) electronic transitions show a hypsochromic and bathochromic shift, respectively. In particular, these shifts in protic solvents are due to differences in their excited state-hydrogen bonding mechanisms. Additionally, a linear relationship is obtained for band I and the >C=O stretching frequency (cm{sup −1}), which suggests that the different excitation wavelengths in band I correspond to different solvation states. Therefore, we hypothesize that the variation in excitation wavelengths in band I could arise from different solvation states leading to

  13. Preliminary examination of international students' adjustment and loneliness related to electronic communications.

    Science.gov (United States)

    Smith, Timothy B; Shwalb, David A

    2007-02-01

    Electronic communication, e.g., e-mail, internet, may facilitate international students' adjustment through contacts maintained in their native country. In the present study, the scores of 45 international students on a measure of adjustment and the Revised UCLA Loneliness Scale were significantly associated with their electronic communications involving their native country, but not with general internet or e-mail use. International students' scores on the Multigroup Ethnic Identity Measure were positively correlated with amount of contact with people in their native country but not with scores on measures of adjustment or loneliness.

  14. Front-End-Electronics Communication software for multiple detectors in the ALICE experiment

    CERN Document Server

    Bablok, Sebastian; Hartung, G; Keidel, R; Kofler, C; Krawutschke, T; Lindenstruth, V; Röhrich, D

    2006-01-01

    In the ALICE experiment at CERN, the Detector Control System (DCS) employs several interacting software components to accomplish its task of ensuring the correct operation and monitoring of the experiment. This paper describes the Front-End-Electronics Communication (FeeCommunication) software and its role within the DCS. The FeeCommunication software's central task is passing configuration and monitoring data between the top level DCS process control and the field devices of several detectors within ALICE. The lowest level of the FeeCommunication software runs on the DCS boards, specialized embedded systems which are in direct contact with the field devices and are physically located within the detector. The middle and upper layers run on standard PC hardware located in the counting room or other external locations. This paper focuses on the design and implementation of the FeeCommunication software and the steps that were taken to fulfill the imposed reliability and performance requirements, specifically th...

  15. Molecular orbital studies (hardness, chemical potential, electrophilicity, and first electron excitation), vibrational investigation and theoretical NBO analysis of 2-hydroxy-5-bromobenzaldehyde by density functional method

    Science.gov (United States)

    Nataraj, A.; Balachandran, V.; Karthick, T.

    2013-01-01

    In this work, the vibrational spectral analysis was carried out using Raman and infrared spectroscopy in the range 4000-400 cm-1 and 3500-100 cm-1, respectively, for the 2-hydroxy-5-bromobenzaldehyde (HBB). The experimental spectra were recorded in the solid phase. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311G++(d,p) method and basis set. Normal co-ordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies. Simulation of infrared and Raman spectra utilizing the results of these calculations led to excellent overall agreement with the observed spectral patterns. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The optimized geometric parameters (bond lengths and bond angles) were compared with experimental values of related compound. The stability of the molecule arising from hyper conjugative interactions and the charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The directly calculated ionization potential (IP), electron affinity (EA), electronegativity (χ), electrophilicity index (ω), hardness (η), chemical potential (μ), and first electron excitation (τ) are all correlated with the HOMO and LUMO energies with their molecular properties. These show that charge transfer occurs within the molecule. Furthermore, molecular electrostatic potential maps (MESP) of the molecule have been calculated.

  16. DFT approach to (benzylthio)acetic acid: Conformational search, molecular (monomer and dimer) structure, vibrational spectroscopy and some electronic properties

    Science.gov (United States)

    Sienkiewicz-Gromiuk, Justyna

    2018-01-01

    The DFT studies were carried out with the B3LYP method utilizing the 6-31G and 6-311++G(d,p) basis sets depending on whether the aim of calculations was to gain the geometry at equilibrium, or to calculate the optimized molecular structure of (benzylthio)acetic acid (Hbta) in the forms of monomer and dimer. The minimum conformational energy search was followed by the potential energy surface (PES) scan of all rotary bonds existing in the acid molecule. The optimized geometrical monomeric and dimeric structures of the title compound were compared with the experimental structural data in the solid state. The detailed vibrational interpretation of experimental infrared and Raman bands was performed on the basis of theoretically simulated ESFF-scaled wavenumbers calculated for the monomer and dimer structures of Hbta. The electronic characteristics of Hbta is also presented in terms of Mulliken atomic charges, frontier molecular orbitals and global reactivity descriptors. Additionally, the MEP and ESP surfaces were computed to predict coordination sites for potential metal complex formation.

  17. Particle-vibration coupling and exchange-current effects on the magnetic electron-scattering form factor

    Energy Technology Data Exchange (ETDEWEB)

    Krewald, S.; Lallena, A.M.; Dehesa, J.S.

    1986-02-03

    Inelastic electron-scattering form factors of magnetic states in closed-shell nuclei are calculated taking into account the combined effect of the mesonic degrees of freedom and the two-particle-two-hole components of the nuclear wave functions which come from the particle-core vibration coupling. The one-body nucleon- and two-body meson-exchange current contribution to the form factor are evaluated with the same realistic mean field. Application to various high-spin magnetic states of oxygen and lead is made. The comparison with experiment shows an excellent agreement for the states 14/sup -/(6.74 MeV) and 12/sup -/sub(t)(7.06 MeV) in lead, while such is not the case for the second 12/sup -//sub 2/(6.43 MeV) state in lead and the 4/sup -/(18.98 MeV) state in oxygen essentially due to mixing configuration effects and the non-consideration of 3p3h excitations, respectively. (orig.).

  18. Study of electron-vibrational interaction in 5d states of Ce{sup 3+} ions in the chloroapatite system

    Energy Technology Data Exchange (ETDEWEB)

    Bhoyar, Priyanka D. [Department of Physics, R.T.M. Nagpur University, Nagpur, 440033 (India); Brik, M.G., E-mail: brik@ut.ee [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing, 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu, 50411 (Estonia); Institute of Physics, Polish Academy of Sciences, al. Lotnikow 32/46, 02-668, Warsaw (Poland); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200, Czestochowa (Poland); Dhoble, S.J., E-mail: sjdhoble@rediffmail.com [Department of Physics, R.T.M. Nagpur University, Nagpur, 440033 (India)

    2016-08-15

    Electron-vibrational interaction (EVI) in interconfigurational 5d-4f transition of Ce{sup 3+}-doped alkaline-earth chlorophosphates, also known as apatites, is studied for the first time in this work. Using the configurational coordinate model, the main EVI parameters such as Huang-Rhys factor, effective phonon energy and the zero-phonon line (ZPL) position are determined for all samples studied. Photoluminescence characteristics of these compounds are utilized to estimate EVI parameters. As a reliable test validating the obtained results, the emission band shape of was modeled to yield good agreement with experimental emission spectra. The values of EVI parameters were systematically compared for all studied materials as well as with similar systems with halide ions. - Highlights: • EVI in Ce{sup 3+}-doped alkaline-earth halochlorophosphates is studied for the first time in this work. • The EVI parameters are estimated using the configurational coordinate model. • Estimated EVI parameters are validated by modeling emission spectra. • Parameters are systematically compared.

  19. Combined electron microscopy and vibrational spectroscopy study of corroded Magnox sludge from a legacy spent nuclear fuel storage pond

    Energy Technology Data Exchange (ETDEWEB)

    Gregson, Colin R., E-mail: colin.r.gregson@nnl.co.uk [National Nuclear Laboratory, Central Laboratory, Sellafield, Seascale CA20 1PG (United Kingdom); Goddard, David T., E-mail: dave.t.goddard@nnl.co.uk [National Nuclear Laboratory, Preston Laboratory, Springfields, Salwick, Preston PR4 0XJ (United Kingdom); Sarsfield, Mark J., E-mail: mark.j.sarsfield@nnl.co.uk [National Nuclear Laboratory, Central Laboratory, Sellafield, Seascale CA20 1PG (United Kingdom); Taylor, Robin J., E-mail: robin.j.taylor@nnl.co.uk [National Nuclear Laboratory, Central Laboratory, Sellafield, Seascale CA20 1PG (United Kingdom)

    2011-05-01

    Graphical abstract: Spent Magnox fuel corroding in-situ in storage ponds forms sludges comprised of brucite and other Mg based phases with uranium oxide particles. Display Omitted Research highlights: > Caracterization study of highly radioactive corroded Magnox sludges. > Unique data from samples of actual corroded nuclear fuel. > Combined electron microscopy and vibrational spectroscopy study. > Analysis of particles from legacy spent fuel storage pond at Sellafield. > Supports major UK decommissioning and nuclear clean up challenge. - Abstract: Samples of filtered particulates and sludges, formed from corroding magnesium alloy clad uranium metal ('Magnox') fuel elements, collected from one of the legacy nuclear fuel storage ponds located at Sellafield (UK) were investigated by Environmental Scanning Electron Microscopy with Energy Dispersive X-Ray analysis (ESEM/EDX), micro-Raman spectroscopy and Fourier transform infra-red spectroscopy (FT-IR). ESEM imaging confirmed the dominant morphology to be clusters of interlocking platelets typical of brucite (Mg(OH){sub 2}). EDX analysis was suggestive of some conversion to the related phase, hydrotalcite (Mg{sub 6}Al{sub 2}(CO{sub 3})(OH){sub 16}.4H{sub 2}O), due to elevated levels of Al associated with Mg. Other apparent morphologies were less commonly observed including flaky sheets, consistent with earlier stages of Magnox alloy corrosion. In a few specific cases, rods were also observed suggestive of some conversion to Mg-hydroxycarbonate phases. Discrete phases rich in U were also identified. Fluorescence in the Raman spectroscopy also indicated surface coatings of organic macromolecules and iron sulphide on hematite containing particles, attributed to microbial activity within the open air pond. Some specific differences in the solid phases between pond areas with differing conditions were apparent.

  20. Hermetic electronic packaging of an implantable brain-machine-interface with transcutaneous optical data communication.

    Science.gov (United States)

    Schuettler, Martin; Kohler, Fabian; Ordonez, Juan S; Stieglitz, Thomas

    2012-01-01

    Future brain-computer-interfaces (BCIs) for severely impaired patients are implanted to electrically contact the brain tissue. Avoiding percutaneous cables requires amplifier and telemetry electronics to be implanted too. We developed a hermetic package that protects the electronic circuitry of a BCI from body moisture while permitting infrared communication through the package wall made from alumina ceramic. The ceramic package is casted in medical grade silicone adhesive, for which we identified MED2-4013 as a promising candidate.

  1. Accuracy of Laboratory Data Communication on ICU Daily Rounds Using an Electronic Health Record.

    Science.gov (United States)

    Artis, Kathryn A; Dyer, Edward; Mohan, Vishnu; Gold, Jeffrey A

    2017-02-01

    Accurately communicating patient data during daily ICU rounds is critically important since data provide the basis for clinical decision making. Despite its importance, high fidelity data communication during interprofessional ICU rounds is assumed, yet unproven. We created a robust but simple methodology to measure the prevalence of inaccurately communicated (misrepresented) data and to characterize data communication failures by type. We also assessed how commonly the rounding team detected data misrepresentation and whether data communication was impacted by environmental, human, and workflow factors. Direct observation of verbalized laboratory data during daily ICU rounds compared with data within the electronic health record and on presenters' paper prerounding notes. Twenty-six-bed academic medical ICU with a well-established electronic health record. ICU rounds presenter (medical student or resident physician), interprofessional rounding team. None. During 301 observed patient presentations including 4,945 audited laboratory results, presenters used a paper prerounding tool for 94.3% of presentations but tools contained only 78% of available electronic health record laboratory data. Ninty-six percent of patient presentations included at least one laboratory misrepresentation (mean, 6.3 per patient) and 38.9% of all audited laboratory data were inaccurately communicated. Most misrepresentation events were omissions. Only 7.8% of all laboratory misrepresentations were detected. Despite a structured interprofessional rounding script and a well-established electronic health record, clinician laboratory data retrieval and communication during ICU rounds at our institution was poor, prone to omissions and inaccuracies, yet largely unrecognized by the rounding team. This highlights an important patient safety issue that is likely widely prevalent, yet underrecognized.

  2. Electronic Communication of Protected Health Information: Privacy, Security, and HIPAA Compliance.

    Science.gov (United States)

    Drolet, Brian C; Marwaha, Jayson S; Hyatt, Brad; Blazar, Phillip E; Lifchez, Scott D

    2017-06-01

    Technology has enhanced modern health care delivery, particularly through accessibility to health information and ease of communication with tools like mobile device messaging (texting). However, text messaging has created new risks for breach of protected health information (PHI). In the current study, we sought to evaluate hand surgeons' knowledge and compliance with privacy and security standards for electronic communication by text message. A cross-sectional survey of the American Society for Surgery of the Hand membership was conducted in March and April 2016. Descriptive and inferential statistical analyses were performed of composite results as well as relevant subgroup analyses. A total of 409 responses were obtained (11% response rate). Although 63% of surgeons reported that they believe that text messaging does not meet Health Insurance Portability and Accountability Act of 1996 security standards, only 37% reported they do not use text messages to communicate PHI. Younger surgeons and respondents who believed that their texting was compliant were statistically significantly more like to report messaging of PHI (odds ratio, 1.59 and 1.22, respectively). A majority of hand surgeons in this study reported the use of text messaging to communicate PHI. Of note, neither the Health Insurance Portability and Accountability Act of 1996 statute nor US Department of Health and Human Services specifically prohibits this form of electronic communication. To be compliant, surgeons, practices, and institutions need to take reasonable security precautions to prevent breach of privacy with electronic communication. Communication of clinical information by text message is not prohibited under Health Insurance Portability and Accountability Act of 1996, but surgeons should use appropriate safeguards to prevent breach when using this form of communication. Copyright © 2017 American Society for Surgery of the Hand. Published by Elsevier Inc. All rights reserved.

  3. Metal/Polymer Based Stretchable Antenna for Constant Frequency Far-Field Communication in Wearable Electronics

    KAUST Repository

    Hussain, Aftab M.

    2015-10-06

    Body integrated wearable electronics can be used for advanced health monitoring, security, and wellness. Due to the complex, asymmetric surface of human body and atypical motion such as stretching in elbow, finger joints, wrist, knee, ankle, etc. electronics integrated to body need to be physically flexible, conforming, and stretchable. In that context, state-of-the-art electronics are unusable due to their bulky, rigid, and brittle framework. Therefore, it is critical to develop stretchable electronics which can physically stretch to absorb the strain associated with body movements. While research in stretchable electronics has started to gain momentum, a stretchable antenna which can perform far-field communications and can operate at constant frequency, such that physical shape modulation will not compromise its functionality, is yet to be realized. Here, a stretchable antenna is shown, using a low-cost metal (copper) on flexible polymeric platform, which functions at constant frequency of 2.45 GHz, for far-field applications. While mounted on a stretchable fabric worn by a human subject, the fabricated antenna communicated at a distance of 80 m with 1.25 mW transmitted power. This work shows an integration strategy from compact antenna design to its practical experimentation for enhanced data communication capability in future generation wearable electronics.

  4. Improving efficiency and reducing administrative burden through electronic communication.

    Science.gov (United States)

    Cook, Katlyn E; Ludens, Gail M; Ghosh, Amit K; Mundell, William C; Fleming, Kevin C; Majka, Andrew J

    2013-01-01

    The InBox messaging system is an internal, electronic program used at Mayo Clinic, Rochester, MN, to facilitate the sending, receiving, and answering of patient-specific messages and alerts. A standardized InBox was implemented in the Division of General Internal Medicine to decrease the time physicians, physician assistants, and nurse practitioners (clinicians) spend on administrative tasks and to increase efficiency. Clinicians completed surveys and a preintervention InBox pilot test to determine inefficiencies related to administrative burdens and defects (message entry errors). Results were analyzed using Pareto diagrams, value stream mapping, and root cause analysis to prioritize administrative-burden inefficiencies to develop a new, standardized InBox. Clinicians and allied health staff were the target of this intervention and received standardized InBox training followed by a postintervention pilot test for clinicians. Sixteen of 28 individuals (57%) completed the preintervention survey. Twenty-eight clinicians participated in 2 separate 8-day pilot tests (before and after intervention) for the standardized InBox. The number of InBox defects was substantially reduced from 37 (Pilot 1) to 7 (Pilot 2). Frequent InBox defects decreased from 25% to 10%. More than half of clinicians believed the standardized InBox positively affected their work, and 100% of clinicians reported no negative affect on their work. This project demonstrated the successful implementation of the standardized InBox messaging system. Initial assessments show substantial reduction of InBox entry defects and administrative tasks completed by clinicians. The findings of this project suggest increased clinician and allied health staff efficiency, satisfaction, improved clinician work-life balance, and decreased clinician burden caused by administrative tasks.

  5. Determination of absolute configuration of an isopimarane-type diterpenoid by experimental and theoretical electronic circular dichroism and vibrational circular dichroism

    Science.gov (United States)

    Wang, Zhi-Qiang; Wu, Cheng-Jun; Wang, Zhen-Hui; Huang, Chao; Huang, Jian; Wang, Jin-Hui; Sun, Tie-Min

    2017-10-01

    In this study, the stereochemistry of a new isopimarane-type diterpenoid isolated from the Callicarpa macrophylla Vahl, Callicapene M3, was studied by experimental electronic circular dichroism and vibrational circular dichroism with the aid of TDDFT theoretical calculations. The good consistence between the experimental and simulated circular dichroism has clearly confirmed the absolute configuration of the title compound as (4S, 5S, 9S, 10S, 13S, 14S)-14α-hydroxy-7,15-isopimaradien-18-oic acid.

  6. Convergence of photonics and electronics for Terahertz wireless communications – the ITN CELTA project

    DEFF Research Database (Denmark)

    Tafur Monroy, Idelfonso

    2016-01-01

    Terahertz wireless communications is expected to offer the required high capacity and low latency performance required from short-range wireless access and control applications. We present an overview of some the activities in this area in the newly started H2020 ITN project CELTA: convergence of...... of electronics and photonics technologies enabling Terahertz applications...

  7. Multinuclear metalladithiolenes: focusing on electronic communication in mixed-valent states.

    Science.gov (United States)

    Sakamoto, Ryota; Tsukada, Satoru; Nishihara, Hiroshi

    2012-09-14

    This Perspective addresses our recent studies relating to metalladithiolenes and their cluster complexes that exhibit peculiar electronic communication in mixed-valent (MV) states. Chapter 1 provides an introduction for the Perspective. Chapter 2 enumerates a series of phenylene-annulated π-conjugated trinuclear metalladithiolenes with intense electronic communication in the MV states. Chapter 3 treats heterometal cluster complexes synthesized by integrating zero-valent metal carbonyls on mononuclear metalladithiolenes, taking advantage of the coordination unsaturation of the latter. In the field of MV chemistry, their electronic communication through metal-metal bonds and potential inversion behavior are intriguing properties. Chapter 4 describes hexanuclear and nonanuclear heterometal cluster complexes created in combination with the methods introduced in Chapters 2 and 3. The resultant heterometal cluster complexes feature electronic communication through the vast phenylene-annulated π-conjugated trinuclear metalladithiolene frameworks, the intensity of which correlates with their planarity. Each chapter describes the synthesis, structural features, and electrochemical properties of the relevant compounds.

  8. Telematics and Electronic Communication and Their Effect on Educational Space. [Brief No.] 3.

    Science.gov (United States)

    Morton, James E.

    A telematics and electronic communication task group examines technology's influence on the educational process as well as the physical classroom, and the needs and concerns these new technologies bring to architects and educators in designing an adaptable classroom. Technology and the classroom are examined in the following areas: the use of…

  9. Electronic Communication and Its Influence on Parental Involvement in High School

    Science.gov (United States)

    Watkins, Aaron

    2013-01-01

    This study investigated the effect of electronic communication has on parent's involvement with their high school child's education. The No Child Left Behind Act of 2001 (NCLB) specifically requires that schools find ways to increase parental involvement; this requirement stemmed from evidence that involvement tends to decline as the students…

  10. Frequent electronic media communication with friends is associated with higher adolescent substance use

    NARCIS (Netherlands)

    Gommans, Rob; Stevens, Gonneke W. J. M.; Finne, Emily; Cillessen, Antonius H. N.; Boniel-Nissim, Meyran; ter Bogt, Tom F. M.

    2015-01-01

    Objectives This study investigated the unique associations between electronic media communication (EMC) with friends and adolescent substance use (tobacco, alcohol, cannabis), over and beyond the associations of face-to-face (FTF) interactions with friends and the average level of classroom

  11. 76 FR 60870 - In the Matter of Certain Electronic Devices With Communication Capabilities, Components Thereof...

    Science.gov (United States)

    2011-09-30

    ... From the Federal Register Online via the Government Publishing Office INTERNATIONAL TRADE COMMISSION In the Matter of Certain Electronic Devices With Communication Capabilities, Components Thereof... 19 U.S.C. 1337 AGENCY: U.S. International Trade Commission. ACTION: Notice. SUMMARY: Notice is hereby...

  12. Frequent electronic media communication with friends is associated with higher adolescent substance use

    NARCIS (Netherlands)

    Gommans, R.; Stevens, G.W.J.M.; Finne, E.; Cillessen, A.H.N.; Boniel-Nissim, M.; Bogt, T.F.M. ter

    2015-01-01

    OBJECTIVES: This study investigated the unique associations between electronic media communication (EMC) with friends and adolescent substance use (tobacco, alcohol, and cannabis), over and beyond the associations of face-to-face (FTF) interactions with friends and the average level of classroom

  13. Confronting the Ubiquity of Electronic Communication and Social Media: Ethical and Legal Considerations for Psychoeducational Practice

    Science.gov (United States)

    Demers, Joseph A.; Sullivan, Amanda L.

    2016-01-01

    Most U.S. children and adults use computers and the Internet on a daily basis. The pervasiveness of electronic communication in a variety of contexts, including home and school, raises ethical and legal concerns for school psychologists and those in related fields of practice, because of the risks to privacy and confidentiality, boundaries,…

  14. Electronic Communications Technologies and the Transition to College: Links to Parent-Child Attachment and Adjustment

    Science.gov (United States)

    Sarigiani, Pamela A.; Trumbell, Jill M.; Camarena, Phame M.

    2013-01-01

    Electronic communications technologies (ECTs) help college students and parents remain in contact. Because recent reports have emphasized a link between ECTs, helicopter parenting, and autonomy issues, this study focused on the significance of contact patterns for attachment and student adjustment. First-semester college students (199 female, 81…

  15. Convergence of photonics and electronics for Terahertz wireless communications – the ITN CELTA project

    DEFF Research Database (Denmark)

    Tafur Monroy, Idelfonso

    2016-01-01

    Terahertz wireless communications is expected to offer the required high capacity and low latency performance required from short-range wireless access and control applications. We present an overview of some the activities in this area in the newly started H2020 ITN project CELTA: convergence...... of electronics and photonics technologies enabling Terahertz applications...

  16. Patient Use of the Electronic Communication Portal in Management of Type 2 Diabetes.

    Science.gov (United States)

    Peremislov, Diana

    2017-09-01

    High incidence and prevalence of type 2 diabetes require urgent attention to the management of this chronic disease. The purpose of this study was to explore electronic communication (e-communication) between patients with type 2 diabetes and their providers within the patient portal. Qualitative design with conventional content analysis techniques was used. A purposive random sample of 90 electronic medical record charts of patient-portal users with type 2 diabetes was subjected to a retrospective review. The sample mainly consisted of patients between the ages of 50 and 70 years, who were white, non-Hispanic, and English-speaking. The three major themes that emerged in e-communication via patient portal were inform theme, which was the most frequently identified theme; instruct/request theme, which was mainly used in initiation of e-communication; and the question theme. The patient portal was used primarily for requests by patients and instruction by providers, showing relatively short e-message encounters with a high number of partially completed encounters, frequent lack of resolution, and a low level of involvement of diabetes specialists in e-communication. There is a need to revise healthcare system guidelines on initiation and use of e-communication via patient portal and develop standardized templates to promote diabetes education in type 2 diabetes.

  17. Security of electronic mental health communication and record-keeping in the digital age.

    Science.gov (United States)

    Elhai, Jon D; Frueh, B Christopher

    2016-02-01

    The mental health field has seen a trend in recent years of the increased use of information technology, including mobile phones, tablets, and laptop computers, to facilitate clinical treatment delivery to individual patients and for record keeping. However, little attention has been paid to ensuring that electronic communication with patients is private and secure. This is despite potentially deleterious consequences of a data breach, which are reported in the news media very frequently in modern times. In this article, we present typical security concerns associated with using technology in clinical services or research. We also discuss enhancing the privacy and security of electronic communication with clinical patients and research participants. We offer practical, easy-to-use software application solutions for clinicians and researchers to secure patient communication and records. We discuss such issues as using encrypted wireless networks, secure e-mail, encrypted messaging and videoconferencing, privacy on social networks, and others. © Copyright 2015 Physicians Postgraduate Press, Inc.

  18. Pagers, Smartphones, and HIPAA: Finding the Best Solution for Electronic Communication of Protected Health Information.

    Science.gov (United States)

    Freundlich, Robert E; Freundlich, Katherine L; Drolet, Brian C

    2017-11-25

    Electronic communication is a topic that applies broadly to the professional activities of every physician and the pager has been the gold standard of communication for decades. We believe that this is a dated technology that is holding clinicians back from better, more efficient alternatives, particularly smartphones. In this manuscript, we examine the paradoxical reliance on pagers in academic medicine, at a time when the use of smartphones and text messaging is the subject of intense scrutiny with respect to its standing under the Health Insurance Portability and Accountability Act (HIPAA). We provide previously unreported data regarding the electronic communication practices of academic medical centers in the United States, which we obtained through a survey of Designated Institutional Officials. These data highlight both the controversy around text messaging and HIPAA and a puzzling widespread reliance on pagers as an alternative.

  19. Electronic Fetal Monitoring Documentation: Connecting Points for Quality Care and Communication.

    Science.gov (United States)

    Cypher, Rebecca L

    Contemporaneous, complete, and objective documentation is the foundation for continuity of patient care and facilitates communication between all levels of healthcare clinicians. The impact of electronic fetal monitoring on obstetric safety has become a high priority, with documentation being essential to evaluating care quality. Over several decades, electronic fetal monitoring documentation has reached a higher level of precision because paper is being replaced with health information technology that incorporates system's features such as checklists, drop-down boxes, and decision analysis. The intent of this article is to provide a synopsis of important concepts regarding electronic fetal monitoring documentation and liability-reduction strategies for perinatal nurses.

  20. Excited-state intramolecular hydrogen transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) characterized by ultrafast electronic and vibrational spectroscopy and computational modeling

    KAUST Repository

    Mohammed, Omar F.

    2014-05-01

    We combine ultrafast electronic and vibrational spectroscopy and computational modeling to investigate the photoinduced excited-state intramolecular hydrogen-transfer dynamics in 1,8-dihydroxy-9,10-anthraquinone (DHAQ) in tetrachloroethene, acetonitrile, dimethyl sulfoxide, and methanol. We analyze the electronic excited states of DHAQ with various possible hydrogen-bonding schemes and provide a general description of the electronic excited-state dynamics based on a systematic analysis of femtosecond UV/vis and UV/IR pump-probe spectroscopic data. Upon photoabsorption at 400 nm, the S 2 electronic excited state is initially populated, followed by a rapid equilibration within 150 fs through population transfer to the S 1 state where DHAQ exhibits ESIHT dynamics. In this equilibration process, the excited-state population is distributed between the 9,10-quinone (S2) and 1,10-quinone (S1) states while undergoing vibrational energy redistribution, vibrational cooling, and solvation dynamics on the 0.1-50 ps time scale. Transient UV/vis pump-probe data in methanol also suggest additional relaxation dynamics on the subnanosecond time scale, which we tentatively ascribe to hydrogen bond dynamics of DHAQ with the protic solvent, affecting the equilibrium population dynamics within the S2 and S1 electronic excited states. Ultimately, the two excited singlet states decay with a solvent-dependent time constant ranging from 139 to 210 ps. The concomitant electronic ground-state recovery is, however, only partial because a large fraction of the population relaxes to the first triplet state. From the similarity of the time scales involved, we conjecture that the solvent plays a crucial role in breaking the intramolecular hydrogen bond of DHAQ during the S2/S1 relaxation to either the ground or triplet state. © 2014 American Chemical Society.

  1. A Study on Electronic-Money Technology Using Near Field Communication

    Directory of Open Access Journals (Sweden)

    Min Soo Jung

    2014-12-01

    Full Text Available Recently, due to the introduction of NFC (Near Field Communication, it has become possible to make easy electronic payments. Therefore, a secure communication method is necessary in these environments. NFC can be said to be relatively safe compared to other communication methods, because it carries out communications within 10 cm. However, it has made possible the risk of impersonation attacks by a disguised reader, leaving user information on the reader. In order to solve these problems, in this paper, we propose an authentication scheme that can reduce the weight of computation by using only a hash function and XOR (eXclusive OR operation algorithms. This paper also shows that our method is safe, since it leaves no information with the other party.

  2. Prognostics Health Management of Electronic Systems Under Mechanical Shock and Vibration Using Kalman Filter Models and Metrics

    Data.gov (United States)

    National Aeronautics and Space Administration — Structural damage to ball grid array interconnects incurred during vibration testing has been monitored in the prefailure space using resistance spectroscopy-based...

  3. 76 FR 29274 - Interstate Electronics Corp., a Subsidiary of L-3 Communications Including On-Site Leased Workers...

    Science.gov (United States)

    2011-05-20

    ... Employment and Training Administration Interstate Electronics Corp., a Subsidiary of L-3 Communications Including On-Site Leased Workers from Bently Global Resources, Manpower Professional Huntington Beach... Electronics Corp., a subsidiary of L-3 Communications, including on-site leased workers from Bently Global...

  4. School Superintendents' Use of Electronic Communication Technology and Its Impact on Their Efficacy as a School District Leader

    Science.gov (United States)

    Brock, Cecilia

    2017-01-01

    As apex leaders, school superintendents are impacted by the continuous demand to be effective while utilizing electronic communication technology. The purpose of this study is to investigate how the use of electronic communication technology impacts a school superintendent's efficacy. Public education, in the twenty-first century, finds itself in…

  5. Integration and test of high-speed transmitter electronics for free-space laser communications

    Science.gov (United States)

    Soni, Nitin J.; Lizanich, Paul J.

    1994-01-01

    The NASA Lewis Research Center in Cleveland, Ohio, has developed the electronics for a free-space, direct-detection laser communications system demonstration. Under the High-Speed Laser Integrated Terminal Electronics (Hi-LITE) Project, NASA Lewis has built a prototype full-duplex, dual-channel electronics transmitter and receiver operating at 325 megabit S per second (Mbps) per channel and using quaternary pulse-position modulation (QPPM). This paper describes the integration and testing of the transmitter portion for future application in free-space, direct-detection laser communications. A companion paper reviews the receiver portion of the prototype electronics. Minor modifications to the transmitter were made since the initial report on the entire system, and this paper addresses them. The digital electronics are implemented in gallium arsenide integrated circuits mounted on prototype boards. The fabrication and implementation issues related to these high-speed devices are discussed. The transmitter's test results are documented, and its functionality is verified by exercising all modes of operation. Various testing issues pertaining to high-speed circuits are addressed. A description of the transmitter electronics packaging concludes the paper.

  6. Reconceptualising ‘Time’ and ‘Space’ in the Era of Electronic Media and Communications

    Directory of Open Access Journals (Sweden)

    Panayiota Tsatsou

    2009-07-01

    Full Text Available This paper examines to what extent electronic media and communications have contributed to currently changing concepts of time and space and how crucial their role is in experiencing temporality, spatiality and mobility. The paper argues that media and communication technologies play a complex part in shifting conceptions of time and space, without diminishing to insignificance the concepts of time and space or subjective experiences of them. On the contrary, by challenging established conceptual approaches to time and space, electronic media could be considered to 'mediate' time and space, problematising the multi-layered significance of how they are experienced today. The paper is divided into three sections. First, it presents theoretical approaches to time and space, and it discusses the two seemingly contrasting approaches of 'time-space distanciation' and 'time-space compression'. Second, it develops a historical analysis of the ways in which media have empirically modified the concepts of time and space, and it discusses the examples of 'internet time' and new 'electronic spaces' to challenge the argument of temporal simultaneity and non-significance of space in the new digital era, respectively. Viewing the historical changes of space in particular as intimately linked to the shifting conceptualisation of place, the third section examines the emergence of a perception of place as 'non-place', whilst it argues in favour of the counterthesis of a mediated sense of place. In this regard, the paper espouses the thesis that electronic communications have succeeded in interconnecting remote places without eliminating their importance.

  7. Exploring the human mesenchymal stem cell tubule communication network through electron microscopy.

    Science.gov (United States)

    Valente, Sabrina; Rossi, Roberta; Resta, Leonardo; Pasquinelli, Gianandrea

    2015-04-01

    Cells use several mechanisms to transfer information to other cells. In this study, we describe micro/nanotubular connections and exosome-like tubule fragments in multipotent mesenchymal stem cells (MSCs) from human arteries. Scanning and transmission electron microscopy allowed characterization of sinusoidal microtubular projections (700 nm average size, 200 µm average length, with bulging mitochondria and actin microfilaments); short, uniform, variously shaped nanotubular projections (100 nm, bidirectional communication); and tubule fragments (50 nm). This is the first study demonstrating that MSCs from human arteries constitutively interact through an articulate and dynamic tubule network allowing long-range cell to cell communication.

  8. Linguistic input, electronic media, and communication outcomes of toddlers with hearing loss.

    Science.gov (United States)

    Ambrose, Sophie E; VanDam, Mark; Moeller, Mary Pat

    2014-01-01

    The objectives of this study were to examine the quantity of adult words, adult-child conversational turns, and electronic media in the auditory environments of toddlers who are hard of hearing (HH) and to examine whether these factors contributed to variability in children's communication outcomes. Participants were 28 children with mild to severe hearing loss. Full-day recordings of children's auditory environments were collected within 6 months of their second birthdays by using Language ENvironment Analysis technology. The system analyzes full-day acoustic recordings, yielding estimates of the quantity of adult words, conversational turns, and electronic media exposure in the recordings. Children's communication outcomes were assessed via the receptive and expressive scales of the Mullen Scales of Early Learning at 2 years of age and the Comprehensive Assessment of Spoken Language at 3 years of age. On average, the HH toddlers were exposed to approximately 1400 adult words per hour and participated in approximately 60 conversational turns per hour. An average of 8% of each recording was classified as electronic media. However, there was considerable within-group variability on all three measures. Frequency of conversational turns, but not adult words, was positively associated with children's communication outcomes at 2 and 3 years of age. Amount of electronic media exposure was negatively associated with 2-year-old receptive language abilities; however, regression results indicate that the relationship was fully mediated by the quantity of conversational turns. HH toddlers who were engaged in more conversational turns demonstrated stronger linguistic outcomes than HH toddlers who were engaged in fewer conversational turns. The frequency of these interactions was found to be decreased in households with high rates of electronic media exposure. Optimal language-learning environments for HH toddlers include frequent linguistic interactions between parents and

  9. Electronic data capture platform for clinical research based on mobile phones and near field communication technology.

    Science.gov (United States)

    Morak, Jürgen; Schwetz, Verena; Hayn, Dieter; Fruhwald, Friedrich; Schreier, Gunter

    2008-01-01

    Electronic data capture systems support data acquisition for clinical research and enable the evaluation of new investigational medical devices. In case of evaluating a device the most challenging part is the user interface i.e. the solution how to acquire the data within a clinical setting and to synchronize them with a web-based data centre. The aim of this paper is to describe the development of an electronic data capture system with a mobile data input solution based on mobile phones and Near Field Communication technology. This system was evaluated within a real clinical setting and demonstrated high usability, security and reliability.

  10. Local intelligent electronic device (IED) rendering templates over limited bandwidth communication link to manage remote IED

    Science.gov (United States)

    Bradetich, Ryan; Dearien, Jason A; Grussling, Barry Jakob; Remaley, Gavin

    2013-11-05

    The present disclosure provides systems and methods for remote device management. According to various embodiments, a local intelligent electronic device (IED) may be in communication with a remote IED via a limited bandwidth communication link, such as a serial link. The limited bandwidth communication link may not support traditional remote management interfaces. According to one embodiment, a local IED may present an operator with a management interface for a remote IED by rendering locally stored templates. The local IED may render the locally stored templates using sparse data obtained from the remote IED. According to various embodiments, the management interface may be a web client interface and/or an HTML interface. The bandwidth required to present a remote management interface may be significantly reduced by rendering locally stored templates rather than requesting an entire management interface from the remote IED. According to various embodiments, an IED may comprise an encryption transceiver.

  11. Indoor positioning algorithm combined with angular vibration compensation and the trust region technique based on received signal strength-visible light communication

    Science.gov (United States)

    Wang, Jin; Li, Haoxu; Zhang, Xiaofeng; Wu, Rangzhong

    2017-05-01

    Indoor positioning using visible light communication has become a topic of intensive research in recent years. Because the normal of the receiver always deviates from that of the transmitter in application, the positioning systems which require that the normal of the receiver be aligned with that of the transmitter have large positioning errors. Some algorithms take the angular vibrations into account; nevertheless, these positioning algorithms cannot meet the requirement of high accuracy or low complexity. A visible light positioning algorithm combined with angular vibration compensation is proposed. The angle information from the accelerometer or other angle acquisition devices is used to calculate the angle of incidence even when the receiver is not horizontal. Meanwhile, a received signal strength technique with high accuracy is employed to determine the location. Moreover, an eight-light-emitting-diode (LED) system model is provided to improve the accuracy. The simulation results show that the proposed system can achieve a low positioning error with low complexity, and the eight-LED system exhibits improved performance. Furthermore, trust region-based positioning is proposed to determine three-dimensional locations and achieves high accuracy in both the horizontal and the vertical components.

  12. Internet access and electronic communication among families in an urban pediatric emergency department.

    Science.gov (United States)

    Saidinejad, Mohsen; Teach, Stephen J; Chamberlain, James M

    2012-06-01

    The Internet may represent an opportunity for health care providers in the emergency department (ED) to deliver discharge instructions and after-care educational materials electronically to patients and their caregivers. The objectives of this study were to determine the prevalence of Internet access and use among caregivers of children who visit the ED and to evaluate their interest in receiving after-care communication and educational material electronically. We distributed a self-administered survey to a convenience sample of English-speaking caregivers of children who presented to the ED of an urban, academic, pediatric hospital during November and December 2009. The survey was distributed to and completed by 509 English-speaking respondents. Of the participants, 423 (83.1%) of 509 identified themselves as black/African American, and 397 (77.9%) of 509 were publicly insured. Of the participants, 503 of 509 (98.9%; 95% confidence interval [CI], 97.9%-99.8%) reported that they have access to the Internet. Of the participants with Internet access, 312 of 503 (62.0%; 95% CI, 57.8%-66.3%) have access at home, 166 of 503 (33.0%; 95% CI, 28.9%-33.1%) have access at work, and 112 of 503 (22.3%; 95% CI, 18.6%-25.9%) have access by mobile phone. When asked about electronic communication and social networking, 483 of 503 (96.0%; 95% CI, 94.3%-97.7%) have an e-mail account, and 304 of 503 (60.4%; 95% CI, 56.2%-64.7%) have a Facebook account. Furthermore, 353 of 503 (70.1%; 95% CI, 66.2%-74.2%) reported accessing the Internet daily, whereas 128 of 503 (25.4%; 95% CI, 21.6%-29.3%) access the Internet at least 2 to 6 times per week. Among all respondents, interest in receiving communication from the ED only electronically was expressed by 259 of 509 participants (50.9%; 95% CI, 46.5%-55.2%). Approximately one third of the participants (173/509 [34%; 95% CI, 29.9%-38.1%]) expressed interest in an electronic channel for communication between the ED and their child's patient

  13. Electronic Support Groups: An Open Line of Communication in Contested Illness.

    Science.gov (United States)

    Murphy, Michael; Kontos, Nicholas; Freudenreich, Oliver

    Patients with functional somatic syndromes are often difficult to treat. The relationship between doctors and patients can be strained, which limits communication. Instead, patients often communicate with each other over the Internet in electronic support groups. This perspective summarizes studies of patient-to-patient communication over the Internet and uses the concept of contested illness to provide insights into the experiences of patients with functional somatic disorders. Conflict between a patient and their physician is a key feature of functional somatic syndromes. Physicians and patients do not have a shared understanding or appreciation of the patient's experiences. Patients with functional somatic syndromes often value their own embodied experience over medical knowledge. At the same time, they remain deeply invested in finding a "good doctor" who believes that the patient is suffering, agrees with their conception of the cause, and assents to the treatment as directed by the patient. Electronic support groups reinforce these beliefs. Patients may benefit from a compromising, collaborative approach that is realistic about the limitations of medical knowledge. However, physicians should not engage in unsafe treatment practices. Electronic support groups exist for a wide range of illnesses and the issues that rise to the surface in functional somatic syndromes likely occur to some extent with almost every patient. Copyright © 2016 The Academy of Psychosomatic Medicine. Published by Elsevier Inc. All rights reserved.

  14. Communicating Ebola through social media and electronic news media outlets: A cross-sectional study.

    Science.gov (United States)

    Househ, Mowafa

    2016-09-01

    Social media and electronic news media activity are an important source of information for the general public. Yet, there is a dearth of research exploring the use of Twitter and electronic news outlets during significant worldly events such as the recent Ebola Virus scare. The purpose of this article is to investigate the use of Twitter and electronic news media outlets in communicating Ebola Virus information. A cross-sectional survey of Twitter data and Google News Trend data from 30 September till 29 October, 2014 was conducted. Between 30 September and 29 October, there were approximately 26 million tweets (25,925,152) that contained the word Ebola. The highest number of correlated activity for Twitter and electronic news outlets occurred on 16 October 2014. Other important peaks in Twitter data occurred on 1 October, 6 October, 8 October, and 12 October, 2014. The main influencers of the Twitter feeds were news media outlets. The study reveals a relationship between electronic news media publishing and Twitter activity around significant events such as Ebola. Healthcare organizations should take advantage of the relationship between electronic news media and trending events on social media sites such as Twitter and should work on developing social media campaigns in co-operation with leading electronic news media outlets (e.g. CNN, Yahoo, Reuters) that can have an influence on social media activity. © The Author(s) 2015.

  15. Communication and the electronic health record training: a comparison of three healthcare systems

    Directory of Open Access Journals (Sweden)

    Michelle H Lynott

    2013-12-01

    Full Text Available Background The electronic health record (EHR used in the examination room, is becoming the primary method of medical data storage in primary care practice in the USA. One of the challenges in using EHRs is maintaining effective patient–provider communication. Many studies have focused on communication in the examination room.Purpose Scant research exists on the best methods in educating nurse practitioners and other primary care providers (clinicians. The purpose of this study was to explore various health record training programmes for clinicians.Methods One researcher participated in and observed three health systems’ EHR training programmes for ambulatory care providers in the Pacific Northwest. A focused ethnographic approach was used, emphasising patient–provider communication.Results Only one system had formalised communication training in their class, the other two systems emphasised only the software and data aspects of the EHR.Conclusions The fact that clinicians are expected to use EHRs in the examination room necessitates the inclusion of communication training in EHR training programmes and/or as a part of primary care nurse practitioner education programmes.

  16. Commentary: Lost in translation? How electronic health records structure communication, relationships, and meaning.

    Science.gov (United States)

    Lown, Beth A; Rodriguez, Dayron

    2012-04-01

    The media through which we communicate shape how we think, how we act, and who we are. Electronic health records (EHRs) may promote more effective, efficient, coordinated, safer care. Research is emerging, but more is needed to assess the effect of EHRs on communication, relationships, patients' trust, adherence, and health outcomes. The authors posit that EHRs introduce a "third party" into exam room interactions that competes with the patient for clinicians' attention, affects clinicians' capacity to be fully present, and alters the nature of communication, relationships, and physicians' sense of professional role. Screen-driven communication inhibits patients' narratives and diminishes clinicians' responses to patients' cues about psychosocial issues and emotional concerns. Students, trainees, and clinicians can, however, learn to integrate EHRs into triadic exam room interactions to facilitate information sharing and shared decision making.Student exposure to EHRs is currently limited. Educators and researchers should implement curricula and assessment tools to help learners integrate EHRs into clinical interactions in ways that foster, rather than diminish, communication and relationships. Further, educators must prioritize the teaching and modeling of self-awareness and self-calibration, mindful presence, and compassion within such curricula to prevent these important qualities and skills from being lost in translation in the digital era.

  17. Communication Patterns in the Perioperative Environment During Epic Electronic Health Record System Implementation.

    Science.gov (United States)

    Friend, Tynan H; Jennings, Samantha J; Levine, Wilton C

    2017-02-01

    In April 2016, Massachusetts General Hospital (MGH) went live with the Epic electronic health records (EHR) system, replacing a variety of EHRs that previously existed in different departments throughout the hospital. At the time of implementation, the Vocera® Badge Communication System, a wireless hands-free communication device distributed to perioperative team members, had increased perioperative communication flow and efficiency. As a quality improvement effort to better understand communication patterns during an EHR go-live, we monitored our Vocera call volume and user volume before, during and after our go-live. We noticed that call volume and user volume significantly increased during our immediate go-live period and quickly returned to baseline levels. We also noticed that call volume increased during periods of unplanned EHR downtime long after our immediate go-live period. When planning the implementation of a new EHR, leadership must plan for and support this critical communication need at the time of the go-live and must also be aware of these needs during unplanned downtime.

  18. Communication and the electronic health record training: a comparison of three healthcare systems.

    Science.gov (United States)

    Lynott, Michelle H; Kooienga, Sarah A; Stewart, Valerie T

    2012-01-01

    The electronic health record (EHR) used in the examination room, is becoming the primary method of medical data storage in primary care practice in the USA. One of the challenges in using EHRs is maintaining effective patient-provider communication. Many studies have focused on communication in the examination room. Scant research exists on the best methods in educating nurse practitioners and other primary care providers (clinicians). The purpose of this study was to explore various health record training programmes for clinicians. One researcher participated in and observed three health systems' EHR training programmes for ambulatory care providers in the Pacific Northwest. A focused ethnographic approach was used, emphasising patient-provider communication. Only one system had formalised communication training in their class, the other two systems emphasised only the software and data aspects of the EHR. The fact that clinicians are expected to use EHRs in the examination room necessitates the inclusion of communication training in EHR training programmes and/or as a part of primary care nurse practitioner education programmes.

  19. SIMULATION OF FORWARD AND BACKWARD WAVES EVOLUTION OF FEW-CYCLE PULSES PROPAGATING IN AN OPTICAL WAVEGUIDE WITH DISPERSION AND CUBIC NONLINEARITY OF ELECTRONIC AND ELECTRONIC-VIBRATION NATURE

    Directory of Open Access Journals (Sweden)

    L. S. Konev

    2015-09-01

    Full Text Available Numerical method for calculation of forward and backward waves of intense few-cycle laser pulses propagating in an optical waveguide with dispersion and cubic nonlinearity of electronic and electronic-vibration nature is described. Simulations made with the implemented algorithm show that accounting for Raman nonlinearity does not lead to qualitative changes in behavior of the backward wave. Speaking about quantitative changes, the increase of efficiency of energy transfer from the forward wave to the backward wave is observed. Presented method can be also used to simulate interaction of counterpropagating pulses.

  20. A three-phase model proposal for the evolution of scientific communication: from first print periodicals to current electronic communication system

    Directory of Open Access Journals (Sweden)

    Patrícia Bertin

    Full Text Available Scientific communication has undergone deep transformations, since the emergence of Internet. Aiming to provide further thought on the evolution of scientific communication, this paper features a historical overview of the scientific communication advances over the last twenty years through a three-phase model for the evolution of the electronic journal and the preprints services, and presents Brazilian contemporary panorama for scientific communication. The three-phase model presented in this work is an adaptation of that one proposed by Tenopir et al. (2003 to describe the patterns of journal use by scientists since 1990. The early evolutionary phase followed the emergence of the first digital journals and the creation of repositories in the Web for publishing preliminary versions of scientific literature on the author’s initiative; by that time, most academics reproved electronic publishing initiatives. From 1996 and forward, in the consolidation phase, electronic journals were commonly identical to their print counterparts; the acceptance of the electronic format began to increase, and preprint services got underway in several disciplines. The advanced evolutionary phase started with the world discussion on open access to scientific information. The comparison of the current electronic journal with that viewed by enthusiasts in the first years of the 1990s shows that some aspects still remain to be improved in electronic formal and informal communication, towards effective dissemination of scientific information.

  1. Time-dependent formulation of the two-dimensional model of resonant electron collisions with diatomic molecules and interpretation of the vibrational excitation cross sections

    Science.gov (United States)

    VáÅa, Martin; Houfek, Karel

    2017-02-01

    A two-dimensional model of the resonant electron-molecule collision processes with one nuclear and one electronic degree of freedom introduced by K. Houfek, T. N. Rescigno, and C. W. McCurdy [Phys. Rev. A 73, 032721 (2006), 10.1103/PhysRevA.73.032721] is reformulated within the time-dependent framework and solved numerically using the finite-element method with the discrete variable representation basis, the exterior complex scaling method, and the generalized Crank-Nicolson method. On this model we illustrate how the time-dependent calculations can provide deep insight into the origin of oscillatory structures in the vibrational excitation cross sections if one evaluates the cross sections not only at sufficiently large time to obtain the final cross sections, but also at several characteristic times which are given by the evolution of the system. It is shown that all details of these structures, especially asymmetrical peaks, can be understood as quantum interference of several experimentally indistinguishable processes separated in time due to a resonant capture of the electron and the subsequent vibrational motion of the negative molecular ion. Numerical results are presented for the N2-like, NO-like, and F2-like models and compared with ones obtained within the time-independent approach and within the local complex potential approximation.

  2. A Group Theoretical and Quantum Chemical Study of Electronic Absorption and Fluorescence, Vibrational Spectra, and Conformations of Trimethine Cyanine Dye Molecules

    Directory of Open Access Journals (Sweden)

    Vita Solomko

    2016-01-01

    Full Text Available The energetic structures and conformations of trimethine cyanine dye molecules were investigated. For research, group theoretical and quantum chemical calculation methods were used. The theoretical group analysis of electronic and vibrational structure of molecules was carried out. Also, the energetic structures and conformations of the molecule of this dye were studied. Research shows that the investigated molecule may reside in three different conformational states, one of which is highly symmetric (symmetry C2v and the other two with low symmetry. The third conformer is characterized by lowering of binding energy of the electronic system by 0.23 eV, and the long-wavelength absorption band is shifted to lower energies. Also the group theoretical analysis of the trimethine cyanine molecule had allowed systematizing the vibrational and electronic quantum transitions and identifying the bands in the absorption spectra. It is shown that the excitation of the molecule in S1-state causes trans-cis-isomerization. The presence of the barrier of ~0.1 eV allows the fluorescence process to compete with isomerization process, but isomerization causes a decrease in the fluorescence quantum yield of the dye.

  3. Probing electron density of H-bonding between cation-anion of imidazolium-based ionic liquids with different anions by vibrational spectroscopy.

    Science.gov (United States)

    Gao, Yan; Zhang, Liqun; Wang, Yong; Li, Haoran

    2010-03-04

    Attenuated total reflection infrared spectroscopy and density functional theory calculation have been employed to study the spectral properties of imidazolium-based ionic liquids (ILs) with different anions. ILs based on 1-butyl-3-methylimidazolium cation with different anions, OH(-), CF(3)CO(2)(-), HSO(4)(-), H(2)PO(4)(-), Cl(-), PF(6)(-), and BF(4)(-), are investigated in the present work. It has been shown that the C(2)-H stretching vibration of the imidazolium ring is closely related to the electron density of H-bonding between the two closest cations and anions for pure ILs. The electron density of H-bonding between cation and anion with different anions decreases in the order [OH](-) > [H(2)PO(4)](-) > [HSO(4)](-) > [CF(3)CO(2)](-) > [Cl](-) > [BF(4)](-) > [PF(6)](-). For aqueous ILs, with increasing water content, the aromatic C-H stretching vibration of the imidazolium cation showed systematic blue-shifts. Especially for BmimOH, the nu(C(2))(-H) undergoes a drastic blue-shift by 58 cm(-1), suggesting that the formation of the strong hydrogen bonds O-H...O may greatly weaken the electron density of H-bonding between the cation and anion of ILs.

  4. Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

    Science.gov (United States)

    Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

    2017-10-01

    A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

  5. THE EXPERIMENTAL SETUP FOR RESEARCH OF THE INFLUENCE OF MECHANICAL VIBRATIONS ON THE OUTPUT PARAMETERS OF ELECTRONIC SYSTEMS BASED ON FLEXIBLE MODULES

    Directory of Open Access Journals (Sweden)

    S. P. Novoselov

    2015-01-01

    Full Text Available Periodic vibration in the form of distorted sine wave or other complex shapes are most common in the real moving objects, where the device can be exploited on the basis of flexible modules. This kind of exposure directly affects the reliability of the construction in general. The objective of the work was the creation of an experimental device for the study of mechanical vibrations and the dependencies of their impact on the operated device.Research of mechanical vibrations and the dependencies of their influence on the device will allow finding solutions to the problems of reliability of radio electronic devices. It developed an experimental device and automatic adaptive system for control own resonant frequency of the flexible module. As a result of the experiments has been identified according to mechanical influences on the output parameters of the devices. This will take into account and to apply this experience in the design and manufacture of devices with the use of flexible printed circuit boards. 

  6. Evaluation of the structural, electronic, topological and vibrational properties of N-(3,4-dimethoxybenzyl)-hexadecanamide isolated from Maca (Lepidium meyenii) using different spectroscopic techniques

    Science.gov (United States)

    Chain, Fernando; Iramain, Maximiliano Alberto; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia

    2017-01-01

    N-(3,4-dimethoxybenzyl)-hexadecanamide (DMH) was characterized by using Fourier Transform infrared (FT-IR) and Raman (FT-Raman), Ultraviolet- Visible (UV-Visible) and Hydrogen and Carbon Nuclear Magnetic Resonance (1H and 13C NMR) spectroscopies. The structural, electronic, topological and vibrational properties were evaluated in gas phase and in n-hexane employing ONIOM and self-consistent force field (SCRF) calculations. The atomic charges, molecular electrostatic potentials, stabilization energies and topological properties of DMH were analyzed and compared with those calculated for N-(3,4-dimethoxybenzyl)-acetamide (DMA) in order to evaluate the effect of the side chain on the properties of DMH. The reactivity and behavior of this alkamide were predicted by using the gap energies and some descriptors. Force fields and the corresponding force constants were reported for DMA only in gas phase and n-hexane due to the high number of vibration normal modes showed by DMH, while the complete vibrational assignments are presented for DMA and both forms of DMH. The comparisons between the experimental FTIR, FT-Raman, UV-Visible and 1H and 13C NMR spectra with the corresponding theoretical ones showed a reasonable concordance.

  7. Absolute configuration of an axially chiral sulfonate determined from its optical rotatory dispersion, electronic circular dichroism, and vibrational circular dichroism spectra.

    Science.gov (United States)

    Covington, Cody L; Raghavan, Vijay; Smuts, Jonathan P; Armstrong, Daniel W; Polavarapu, Prasad L

    2017-11-01

    The absolute configuration (AC) of an axially chiral sulfonate (aCSO), 3,5-dimethyl-2-(naphthalen-1-yl)-6-(naphthalen-1-yl)benzenesulfonate (labeled as aCSO5), was investigated using optical rotatory dispersion (ORD), electronic circular dichroism (ECD), and vibrational circular dichroism (VCD) spectroscopies. All three methods led to the same conclusion and the AC of aCSO5 is reliably determined to be (-)-(aR, aR), or conversely (+)-(aS, aS). © 2017 Wiley Periodicals, Inc.

  8. Communication

    NARCIS (Netherlands)

    Sigafoos, J.; Lancioni, G.E.; O’Reilly, M.F.; Lang, R.; Singh, N.N.; Didden, H.C.M.; Green, V.A.; Marschik, P.B.

    2016-01-01

    Communication disorders are common among people with intellectual disabilities. Consequently, enhancing the communication skills of such individuals is a major intervention priority. This chapter reviews the nature and prevalence of the speech, language, and communication problems associated with

  9. Frequent electronic media communication with friends is associated with higher adolescent substance use.

    Science.gov (United States)

    Gommans, Rob; Stevens, Gonneke W J M; Finne, Emily; Cillessen, Antonius H N; Boniel-Nissim, Meyran; ter Bogt, Tom F M

    2015-02-01

    This study investigated the unique associations between electronic media communication (EMC) with friends and adolescent substance use (tobacco, alcohol, and cannabis), over and beyond the associations of face-to-face (FTF) interactions with friends and the average level of classroom substance use. Drawn from the cross-national 2009/2010 Health Behaviour in School-aged Children (HBSC) study in The Netherlands, 5,642 Dutch adolescents (Mage = 14.29) reported on their substance use, EMC, and FTF interactions. Two-level multilevel analyses (participants nested within classrooms) were run. Electronic media communication was positively associated with adolescent substance use, though significantly more strongly with alcohol (β = 0.15, SEβ = 0.02) than with tobacco (β = 0.05, SEβ = 0.02, t (5,180) = 3.33, p media communication was uniquely associated with substance use, predominantly with alcohol use. Thus, adolescents' EMC and other online behaviors should not be left unnoticed in substance use research and prevention programs.

  10. Measuring the Effectiveness of the Communications Electronics Life Cycle Management Command (CE-LCMC) Internship Pilot Training Program

    National Research Council Canada - National Science Library

    Dickson, Thomas; Oberdick, Jan; Hodge, Jacqueline

    2006-01-01

    .... In 2003, the Communications Electronics Life Cycle Management Command (CE-LCMC) established a pilot training program that was intended to accelerate the training and development of contracting interns...

  11. The effect of electronic word of mouth communication and brand image on purchase intention: A case of consumer electronics in Haripur, Pakistan

    Directory of Open Access Journals (Sweden)

    Anees Kazmi

    2016-07-01

    Full Text Available This study aims to focus on the purchase intention of the consumer specifically the millennial age group with respect to the effect of Electronic word of mouth communication and brand image. The study is performed among the students of the University of Haripur. Study reveals that the effect of Electronic word of mouth and brand image for the purchase of consumer electronics products have positively correlated and the effect is significant, which means that the Word of mouth communication can positively respond to the purchase of the said products in case when the products are branded and have certain image in the mind of consumer.

  12. Managing and Communicating Operational Workflow: Designing and Implementing an Electronic Outpatient Whiteboard.

    Science.gov (United States)

    Steitz, Bryan D; Weinberg, Stuart T; Danciu, Ioana; Unertl, Kim M

    2016-01-01

    Healthcare team members in emergency department contexts have used electronic whiteboard solutions to help manage operational workflow for many years. Ambulatory clinic settings have highly complex operational workflow, but are still limited in electronic assistance to communicate and coordinate work activities. To describe and discuss the design, implementation, use, and ongoing evolution of a coordination and collaboration tool supporting ambulatory clinic operational workflow at Vanderbilt University Medical Center (VUMC). The outpatient whiteboard tool was initially designed to support healthcare work related to an electronic chemotherapy order-entry application. After a highly successful initial implementation in an oncology context, a high demand emerged across the organization for the outpatient whiteboard implementation. Over the past 10 years, developers have followed an iterative user-centered design process to evolve the tool. The electronic outpatient whiteboard system supports 194 separate whiteboards and is accessed by over 2800 distinct users on a typical day. Clinics can configure their whiteboards to support unique workflow elements. Since initial release, features such as immunization clinical decision support have been integrated into the system, based on requests from end users. The success of the electronic outpatient whiteboard demonstrates the usefulness of an operational workflow tool within the ambulatory clinic setting. Operational workflow tools can play a significant role in supporting coordination, collaboration, and teamwork in ambulatory healthcare settings.

  13. Adsorption and desorption of hydrogen at nonpolar GaN (1 1 ¯ 00 ) surfaces: Kinetics and impact on surface vibrational and electronic properties

    Science.gov (United States)

    Lymperakis, L.; Neugebauer, J.; Himmerlich, M.; Krischok, S.; Rink, M.; Kröger, J.; Polyakov, V. M.

    2017-05-01

    The adsorption of hydrogen at nonpolar GaN (1 1 ¯00 ) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For the surface mediated dissociation of H2 and the subsequent adsorption of H, an energy barrier of 0.55 eV has to be overcome. The calculated kinetic surface phase diagram indicates that the reaction is kinetically hindered at low pressures and low temperatures. At higher temperatures ab initio thermodynamics show, that the H-free surface is energetically favored. To validate these theoretical predictions experiments at room temperature and under ultrahigh vacuum conditions were performed. They reveal that molecular hydrogen does not dissociatively adsorb at the GaN (1 1 ¯00 ) surface. Only activated atomic hydrogen atoms attach to the surface. At temperatures above 820 K, the attached hydrogen gets desorbed. The adsorbed hydrogen atoms saturate the dangling bonds of the gallium and nitrogen surface atoms and result in an inversion of the Ga-N surface dimer buckling. The signatures of the Ga-H and N-H vibrational modes on the H-covered surface have experimentally been identified and are in good agreement with the DFT calculations of the surface phonon modes. Both theory and experiment show that H adsorption results in a removal of occupied and unoccupied intragap electron states of the clean GaN (1 1 ¯00 ) surface and a reduction of the surface upward band bending by 0.4 eV. The latter mechanism largely reduces surface electron depletion.

  14. Electronic communication based interventions for hazardous young drinkers: A systematic review.

    Science.gov (United States)

    O Rourke, L; Humphris, G; Baldacchino, A

    2016-09-01

    Previous reviews have specifically looked at computer-based or Internet-based approaches. However, there has been no systematic review focused upon electronic communication based interventions for hazardous young drinkers. Out of 3298 relevant citations, 13 papers consisting of 11 studies met the inclusion criteria. Effectiveness of intervention delivery was assessed using behavioural outcomes. Eight papers delivered interventions using the Web, three implemented text messaging, one used a mobile phone app and the remaining paper used a social networking site. The ability to provide personalized electronic feedback resulted in a reduction in alcohol consumption, frequency of binge drinking, and drinking in a non-risky way. However, intervention length did not appear to have an impact on overall effectiveness. Usage of text messaging and Social Network Sites (SNS) increased accessibility and ease of engaging in an intervention that is appealing and acceptable for young adults. Copyright © 2016 Elsevier Ltd. All rights reserved.

  15. The Impact of Electronic Health Records on Healthcare Professional's Beliefs and Attitudes toward Face to Face Communication

    Science.gov (United States)

    Nickles, Kenneth Patrick

    2012-01-01

    The impact of electronic health records on healthcare professional's beliefs and attitudes toward face to face communication during patient and provider interactions was examined. Quantitative survey research assessed user attitudes towards an electronic health record system and revealed that healthcare professionals from a wide range of…

  16. Optical Absorption of Impurities and Defects in Semiconducting Crystals Electronic Absorption of Deep Centres and Vibrational Spectra

    CERN Document Server

    Pajot, Bernard

    2013-01-01

    This book outlines, with the help of several specific examples, the important role played by absorption spectroscopy in the investigation of deep-level centers introduced in semiconductors and insulators like diamond, silicon, germanium and gallium arsenide by high-energy irradiation, residual impurities, and defects produced during crystal growth. It also describes the crucial role played by vibrational spectroscopy to determine the atomic structure and symmetry of complexes associated with light impurities like hydrogen, carbon, nitrogen and oxygen, and as a tool for quantitative analysis of these elements in the materials.

  17. Electronic Communication Channel Use and Health Information Source Preferences Among Latinos in Northern Manhattan.

    Science.gov (United States)

    Hillyer, Grace Clarke; Schmitt, Karen M; Lizardo, Maria; Reyes, Andria; Bazan, Mercedes; Alvarez, Maria C; Sandoval, Rossy; Abdul, Kazeem; Orjuela, Manuela A

    2017-04-01

    Understanding key health concepts is crucial to participation in Precision Medicine initiatives. In order to assess methods to develop and disseminate a curriculum to educate community members in Northern Manhattan about Precision Medicine, clients from a local community-based organization were interviewed during 2014-2015. Health literacy, acculturation, use of Internet, email, and text messaging, and health information sources were assessed. Associations between age and outcomes were evaluated; multivariable analysis used to examine the relationship between participant characteristics and sources of health information. Of 497 interviewed, 29.4 % had inadequate health literacy and 53.6 % had access to the Internet, 43.9 % to email, and 45.3 % to text messaging. Having adequate health literacy was associated with seeking information from a healthcare professional (OR 2.59, 95 % CI 1.54-4.35) and from the Internet (OR 3.15, 95 % CI 1.97-5.04); having ≤ grade school education (OR 2.61, 95 % CI 1.32-5.17) also preferred information from their provider; persons >45 years (OR 0.29, 95 % CI 0.18-0.47) were less likely to use the Internet for health information and preferred printed media (OR 1.64, 95 % CI 1.07-2.50). Overall, electronic communication channel use was low and varied significantly by age with those ≤45 years more likely to utilize electronic channels. Preferred sources of health information also varied by age as well as by health literacy and educational level. This study demonstrates that to effectively communicate key Precision Medicine concepts, curriculum development for Latino community members of Northern Manhattan will require attention to health literacy, language preference and acculturation and incorporate more traditional communication channels for older community members.

  18. Vibration mode shapes visualization in industrial environment by real-time time-averaged phase-stepped electronic speckle pattern interferometry at 10.6 μm and shearography at 532 nm

    Science.gov (United States)

    Languy, Fabian; Vandenrijt, Jean-François; Thizy, Cédric; Rochet, Jonathan; Loffet, Christophe; Simon, Daniel; Georges, Marc P.

    2016-12-01

    We present our investigations on two interferometric methods suitable for industrial conditions dedicated to the visualization of vibration modes of aeronautic blades. First, we consider long-wave infrared (LWIR) electronic speckle pattern interferometry (ESPI). The use of long wavelength allows measuring larger amplitudes of vibrations compared with what can be achieved with visible light. Also longer wavelengths allow lower sensitivity to external perturbations. Second, shearography at 532 nm is used as an alternative to LWIR ESPI. Both methods are used in time-averaged mode with the use of phase-stepping. This allows transforming Bessel fringes, typical to time averaging, into phase values that provide higher contrast and improve the visualization of vibration mode shapes. Laboratory experimental results with both techniques allowed comparison of techniques, leading to selection of shearography. Finally a vibration test on electrodynamic shaker is performed in an industrial environment and mode shapes are obtained with good quality by shearography.

  19. Electronic signatures of large amplitude motions: dipole moments of vibrationally excited local-bend and local-stretch states of S0 acetylene.

    Science.gov (United States)

    Wong, Bryan M; Steeves, Adam H; Field, Robert W

    2006-09-28

    A one-dimensional local bend model is used to describe the variation of electronic properties of acetylene in vibrational levels that embody large amplitude local motions on the S0 potential energy surface. Calculations performed at the CCSD(T) and MR-AQCC levels of theory predict an approximately linear dependence of the dipole moment on the number of quanta in either the local bending or local stretching excitation. In the local mode limit, one quantum of stretching excitation in one CH bond leads to an increase of 0.025 D in the dipole moment, and one quantum of bending vibration in the CCH angle leads to an increase of 0.068 D. The use of a one-dimensional model for the local bend is justified by comparison to the well-established polyad model which reveals a decoupling of the large amplitude bending from other degrees of freedom in the range of Nbend = 14-22. We find that the same one-dimensional large amplitude bending motion emerges from two profoundly different representations, a one-dimensional cut through an ab initio, seven-dimensional Hamiltonian and the three-dimensional (l = 0) pure-bending experimentally parametrized spectroscopic Hamiltonian.

  20. Vibrational frequency analysis, FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO-LUMO and electronic structure calculations on pycolinaldehyde oxime

    Science.gov (United States)

    Suvitha, A.; Periandy, S.; Boomadevi, S.; Govindarajan, M.

    2014-01-01

    In this work, the vibrational spectral analysis is carried out by using Raman and infrared spectroscopy in the range 100-4000 cm-1and 50-4000 cm-1, respectively, for pycolinaldehyde oxime (PAO) (C6H6N2O) molecule. The vibrational frequencies have been calculated and scaled values are compared with experimental FT-IR and FT-Raman spectra. The structure optimizations and normal coordinate force field calculations are based on HF and B3LYP methods with 6-311++G(d,p) basis set. The results of the calculation shows excellent agreement between experimental and calculated frequencies in B3LYP/6-311++G(d,p) basis set. The optimized geometric parameters are compared with experimental values of PAO. The non linear optical properties, NBO analysis, thermodynamics properties and mulliken charges of the title molecule are also calculated and interpreted. A study on the electronic properties, such as HOMO and LUMO energies, are performed by time-dependent DFT (TD-DFT) approach. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) are performed. The effects due to the substitutions of CHdbnd NOH ring are investigated. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results.

  1. FT-IR, FT-Raman and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 1-(m-(trifluoromethyl)phenyl)piperazine.

    Science.gov (United States)

    Prabavathi, N; Nilufer, A; Krishnakumar, V

    2014-01-01

    The FTIR and FT-Raman spectra of 1-(m-(trifluoromethyl)phenyl)piperazine [TFMPP] have been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of the compound was obtained by the density functional theory using 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. A detailed interpretation of the infrared and Raman spectra were also reported based on potential energy distribution (PED). UV-Vis spectrum of the compound was recorded and the electronic properties HOMO and LUMO energies were measured by TD-DFT approach. Furthermore, molecular electrostatic potential is performed and also the calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Copyright © 2013 Elsevier B.V. All rights reserved.

  2. Patient-Provider Communication: Does Electronic Messaging Reduce Incoming Telephone Calls?

    Science.gov (United States)

    Dexter, Eve N; Fields, Scott; Rdesinski, Rebecca E; Sachdeva, Bhavaya; Yamashita, Daisuke; Marino, Miguel

    2016-01-01

    Internet-based patient portals are increasingly being implemented throughout health care organizations to enhance health and optimize communication between patients and health professionals. The decision to adopt a patient portal requires careful examination of the advantages and disadvantages of implementation. This study aims to investigate 1 proposed advantage of implementation: alleviating some of the clinical workload faced by employees. A retrospective time-series analysis of the correlation between the rate of electronic patient-to-provider messages-a common attribute of Internet-based patient portals-and incoming telephone calls. The rate of electronic messages and incoming telephone calls were monitored from February 2009 to June 2014 at 4 economically diverse clinics (a federally qualified health center, a rural health clinic, a community-based clinic, and a university-based clinic) related to 1 university hospital. All 4 clinics showed an increase in the rate of portal use as measured by electronic patient-to-provider messaging during the study period. Electronic patient-to-provider messaging was significantly positively correlated with incoming telephone calls at 2 of the clinics (r = 0.546, P < .001 and r = 0.543, P < .001). The remaining clinics were not significantly correlated but demonstrated a weak positive correlation (r = 0.098, P = .560 and r = 0.069, P = .671). Implementation and increased use of electronic patient-to-provider messaging was associated with increased use of telephone calls in 2 of the study clinics. While practices are increasingly making the decision of whether to implement a patient portal as part of their system of care, it is important that the motivation behind such a change not be based on the idea that it will alleviate clinical workload. © Copyright 2016 by the American Board of Family Medicine.

  3. Communication.

    Science.gov (United States)

    Hancock, Alan

    An informal introduction to the study of communication deals with the major topics in the field. It presents basic theories of communication and language, reviews how language takes on meaning, explains the stimulus-response and Piaget theories of learning, and presents major theories dealing with communications and society. These theories include…

  4. Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function

    CERN Document Server

    Scherrer, Arne; Sebastiani, Daniel; Gross, E K U; Vuilleumier, Rodolphe

    2015-01-01

    The nuclear velocity perturbation current-density theory (NVPT) for vibrational circular dichroism (VCD) is derived from the exact factorization of the electron-nuclear wave function. This new formalism offers an exact starting point to include correction terms to the Born-Oppenheimer (BO) form of the molecular wave function, similarly to the complete-adiabatic approximation. The corrections depend on a small parameter that, in a classical treatment of the nuclei, is identified as the nuclear velocity. Apart from proposing a rigorous basis for the NVPT, we show that the rotational strength, related to the intensity of the VCD signal, contain a new contribution beyond-BO that can be evaluated with the NVPT and that only arises when the exact factorization approach is employed. Numerical results are presented for chiral and non-chiral systems to test the validity of the approach.

  5. Clinician Perspectives on an Electronic Portal to Improve Communication with Patients and Families in the Intensive Care Unit.

    Science.gov (United States)

    Bell, Sigall K; Roche, Stephanie D; Johansson, Anna C; O'Reilly, Kristin P; Lee, Barbara S; Sands, Kenneth E; Talmor, Daniel S; Brown, Samuel M

    2016-12-01

    Communication in the intensive care unit (ICU) often falls short of patient and family needs, putting them at risk for significant physical and emotional harm. As electronic patient portals rapidly evolve, one designed specifically for the ICU might potentially enhance communication among patients, family members, and clinicians; however, the views of frontline ICU staff on such technology are unknown. To identify clinician perspectives on the current state of communication among patients, families, and clinicians in the ICU, and assess their views on whether and how an electronic portal may address existing communication deficits and improve care. Three focus groups comprised altogether of 26 clinicians from 6 ICUs, representing several disciplines in an academic medical center in Boston, Massachusetts. Transcripts were analyzed inductively for major themes using grounded theory. We identified seven themes reflecting clinician perspectives on communication challenges and desired portal functionality: (1) comprehension and literacy; (2) results and updates; (3) patient and family preferences; (4) interclinician communication; (5) family informational needs; (6) the ICU as an unfamiliar environment; and (7) enhancing humanism through technology. Each theme included current gaps in practice, potential benefits and concerns related to an ICU communication portal, and participant recommendations. Benefits included enhanced education, patient/family engagement, and clinician workflow. Challenges included the stress and uncertainty of ICU care, fear of technology replacing human connection, existing interclinician communication failures, and the tension between informing families without overwhelming them. Overall, clinicians were cautiously supportive of an electronic portal to enhance communication in the ICU and made several specific recommendations for design and implementation. As new technologies expand opportunities for greater transparency and participation in

  6. Social Media and Oncology: The Past, Present, and Future of Electronic Communication Between Physician and Patient.

    Science.gov (United States)

    Lewis, Mark A; Dicker, Adam P

    2015-10-01

    The relationship between patient and physician is in flux with the advent of electronic media that are advancing and enhancing communication. We perform a retrospective, current, and forward-looking examination of the technologies by which information is exchanged within the healthcare community. The evolution from e-mail and listservs to blogs and the modern social networks is described, with emphasis on the advantages and pitfalls of each medium, especially in regard to maintaining the standards of privacy and professionalism to which doctors are held accountable. We support the use of contemporary platforms like Twitter and Facebook for physicians to establish themselves as trustworthy online sources of medical knowledge, and anticipate ongoing collaboration between researchers, patients, and their advocates in trial design and accrual. Copyright © 2015 Elsevier Inc. All rights reserved.

  7. WHO ARE FANS OF FACEBOOK FAN PAGES? AN ELECTRONIC WORD-OF-MOUTH COMMUNICATION PERSPECTIVE

    Directory of Open Access Journals (Sweden)

    Xiao Hu

    2014-12-01

    Full Text Available Given its great business value and popularity, Facebook fan pages have attracted more and more attention in both industry and academia. Fans of Facebook fan pages play an important role in electronic word-of-mouth (eWOM communication. This study focused on the population of fans on Facebook fan pages and examined the differences between fans and non-fans in terms of demographics, social network sites (SNS use, Internet use, and online shopping behaviors. The results indicated that fans used SNS more frequently than non-fans. Additionally, from the eWOM perspective, the researchers moderated product types in the model of people’s word-of-mouth (WOM preferences and found that people had different preferences for eWOM and traditional WOM for different products. Traditional WOM is still the most important source of information for people when shopping online.

  8. Expanding the guidelines for electronic communication with patients: application to a specific tool.

    Science.gov (United States)

    Prady, S L; Norris, D; Lester, J E; Hoch, D B

    2001-01-01

    In 1998, the American Medical Informatics Association (AMIA) published a white paper entitled "Guidelines for the Clinical Use of Electronic Mail with Patients," which outlined a practical framework for this interaction. Interest in the use of other Internet-based tools, such as the World Wide Web, to enhance clinical communication is increasing. In such systems, static information can be made centrally available to patients and interactive tools such as messaging systems, schedules, and individualized care regimens can be integrated within the site. Site-specific guidelines are needed to address potential problems inherent in the particular services being offered. This article presents advice on developing site-specific guidelines, with examples, based on experience gained in developing and refining guidelines for the use of PatientWeb at the Massachusetts General Hospital Department of Neurology.

  9. Psychiatrists' use of electronic communication and social media and a proposed framework for future guidelines.

    Science.gov (United States)

    Koh, Steve; Cattell, Gwyn M; Cochran, David M; Krasner, Aaron; Langheim, Frederick J P; Sasso, David A

    2013-05-01

    Recent and ongoing advances in information technology present opportunities and challenges in the practice of medicine. Among all medical subspecialties, psychiatry is uniquely suited to help guide the medical profession's response to the ethical, legal, and therapeutic challenges--especially with respect to boundaries--posed by the rapid proliferation of social media in medicine. Ironically, while limited guidelines exist for other branches of medicine, guidelines for the responsible use of social media and information technology in psychiatry are lacking. To collect data about patterns of use of electronic communications and social media among practicing psychiatrists and to establish a conceptual framework for developing professional guidelines. A structured survey was developed to assess the use of email, texting, and social media among the active membership of the Group for the Advancement of Psychiatry (GAP) to gain insight into current practices across a spectrum of the field and to identify areas of concern not addressed in existing guidelines. This survey was distributed by mail and at an annual meeting of the GAP and a descriptive statistical analysis was conducted with SPSS. Of the 212 members, 178 responded (84% response rate). The majority of respondents (58%) reported that they rarely or never evaluated their online presence, while 35% reported that they had at some time searched for information online about patients. Only 20% posted content about themselves online and few of these restricted that information. Approximately 25% used email to communicate with patients, and very few obtained written consent to do so. Discipline-specific guidelines for psychiatrists' interactions with social media and electronic communications are needed. Informed by the survey described here, a review of the literature, and consensus opinion, a framework for developing such a set of guidelines is proposed. The model integrates four key areas: treatment frame, patient

  10. Electronic Patient Reported Outcomes in Paediatric Oncology - Applying Mobile and Near Field Communication Technology.

    Science.gov (United States)

    Duregger, Katharina; Hayn, Dieter; Nitzlnader, Michael; Kropf, Martin; Falgenhauer, Markus; Ladenstein, Ruth; Schreier, Günter

    2016-01-01

    Electronic Patient Reported Outcomes (ePRO) gathered using telemonitoring solutions might be a valuable source of information in rare cancer research. The objective of this paper was to develop a concept and implement a prototype for introducing ePRO into the existing neuroblastoma research network by applying Near Field Communication and mobile technology. For physicians, an application was developed for registering patients within the research network and providing patients with an ID card and a PIN for authentication when transmitting telemonitoring data to the Electronic Data Capture system OpenClinica. For patients, a previously developed telemonitoring system was extended by a Simple Object Access Protocol (SOAP) interface for transmitting nine different health parameters and toxicities. The concept was fully implemented on the front-end side. The developed application for physicians was prototypically implemented and the mobile application of the telemonitoring system was successfully connected to OpenClinica. Future work will focus on the implementation of the back-end features.

  11. Communicating.

    Science.gov (United States)

    Coursen, David

    Chapter 8 in a volume on school leadership, this chapter is a revised version of "Communications in the Open Organization." It offers suggestions from a number of authorities for administrators who want to learn how to communicate more effectively with a variety of groups within and outside the school. It begins by explaining the human…

  12. Communication.

    Science.gov (United States)

    Online-Offline, 1998

    1998-01-01

    This theme issue on communication includes annotated listings of Web sites, CD-ROM and computer software, videos, books, and professional resources that deal with various methods of communication. Sidebars discuss mythology, photojournalism, sharing ideas on the Web, and songs of protest. Suggestions for class activities are also included. (LRW)

  13. Low energy electron diffraction (LEED) and sum frequency generation (SFG) vibrational spectroscopy studies of solid-vacuum, solid-air and solid-liquid interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Hoffer, Saskia [Univ. of California, Berkeley, CA (United States)

    2002-01-01

    Electron based surface probing techniques can provide detailed information about surface structure or chemical composition in vacuum environments. The development of new surface techniques has made possible in situ molecular level studies of solid-gas interfaces and more recently, solid-liquid interfaces. The aim of this dissertation is two-fold. First, by using novel sample preparation, Low Energy Electron Diffraction (LEED) and other traditional ultra high vacuum (UHV) techniques are shown to provide new information on the insulator/vacuum interface. The surface structure of the classic insulator NaCl has been determined using these methods. Second, using sum frequency generation (SFG) surface specific vibrational spectroscopy studies were performed on both the biopolymer/air and electrode/electrolyte interfaces. The surface structure and composition of polyetherurethane-silicone copolymers were determined in air using SFG, atomic force microscopy (AFM), and X-ray photoelectron spectroscopy (XPS). SFG studies of the electrode (platinum, gold and copper)/electrolyte interface were performed as a function of applied potential in an electrochemical cell.

  14. Communications

    Indian Academy of Sciences (India)

    Popular mediums : Paper postal service, newspapers. Air (Wireless) person to person communication, mobile phones, satellite systems. Copper Wire ( Land - line) POTS based telephone system; Other mediums optical fiber, water etc.

  15. Electronic discharge summary and prescription: improving communication between hospital and primary care.

    Science.gov (United States)

    Murphy, S F; Lenihan, L; Orefuwa, F; Colohan, G; Hynes, I; Collins, C G

    2017-05-01

    The discharge letter is a key component of the communication pathway between the hospital and primary care. Accuracy and timeliness of delivery are crucial to ensure continuity of patient care. Electronic discharge summaries (EDS) and prescriptions have been shown to improve quality of discharge information for general practitioners (GPs). The aim of this study was to evaluate the effect of a new EDS on GP satisfaction levels and accuracy of discharge diagnosis. A GP survey was carried out whereby semi-structured interviews were conducted with 13 GPs from three primary care centres who receive a high volume of discharge letters from the hospital. A chart review was carried out on 90 charts to compare accuracy of ICD-10 coding of Non-Consultant Hospital Doctors (NCHDs) with that of trained Hopital In-Patient Enquiry (HIPE) coders. GP satisfaction levels were over 90 % with most aspects of the EDS, including amount of information (97 %), accuracy (95 %), GP information and follow-up (97 %) and medications (91 %). 70 % of GPs received the EDS within 2 weeks. ICD-10 coding of discharge diagnosis by NCHDs had an accuracy of 33 %, compared with 95.6 % when done by trained coders (p < 0.00001). The introduction of the EDS and prescription has led to improved quality of timeliness of communication with primary care. It has led to a very high satisfaction rating with GPs. ICD-10 coding was found to be grossly inaccurate when carried out by NCHDs and it is more appropriate for this task to be carried out by trained coders.

  16. Electronic Devices, Methods, and Computer Program Products for Selecting an Antenna Element Based on a Wireless Communication Performance Criterion

    DEFF Research Database (Denmark)

    2014-01-01

    A method of operating an electronic device includes providing a plurality of antenna elements, evaluating a wireless communication performance criterion to obtain a performance evaluation, and assigning a first one of the plurality of antenna elements to a main wireless signal reception and trans...

  17. Scholarly Publishing's Evolving Landscape: Impact Metrics, Electronic-Only Journals, and Open Access in Journalism and Communication Research

    Science.gov (United States)

    Antell, Karen; Foote, Joe S.; Foote, Jody Bales

    2016-01-01

    This study surveys the landscape of scholarly publishing, with particular emphasis on scholarly journals in the communication discipline, measuring the shift to electronic publishing in six selected disciplines and exploring two other important emerging topics: open-access publishing and new journal citation metrics. The goals are to inform…

  18. An Exploratory Study of the Perceived Benefits of Electronic Bulletin Board Use and Their Impact on Other Communication Activities.

    Science.gov (United States)

    James, Michael L.; And Others

    1995-01-01

    A random sample of bulletin board users was selected from two online services, and they were interviewed using electronic mail; the bulletin board audience was characterized, focusing on adopters (characteristics that users possess) and social impacts (benefits, usage patterns, and how bulletin board use affects other communications media). (AEF)

  19. Effects of electronic communication between the GP and the pharmacist. The quality of medication data on admission and after discharge

    NARCIS (Netherlands)

    W.J. van der Kam (Wouter); B. Meyboom de Jong; T.F. Tromp; P.W. Moorman (Peter); J. van der Lei (Johan)

    2001-01-01

    textabstractBACKGROUND: When a patient is admitted to a hospital, the need for information about the medications prescribed is an important issue. OBJECTIVES: Our aim was to assess whether electronic communication between the GP and the pharmacist provides better information

  20. Globalization, Information and Communication Technologies, and the Prospect of a "Global Village": Promises of Inclusion or Electronic Colonization?

    Science.gov (United States)

    Zembylas, Michalinos; Vrasidas, Charalambos

    2005-01-01

    This paper discusses the reciprocal relationships among globalization, information and communication technologies (ICT), and the prospect of a "global village". The current metaphor of a "global village" (regardless of physical access to ICT) is problematic, and can be interpreted as a form of electronic colonization. However, through such…

  1. Communications

    OpenAIRE

    anonymous

    1982-01-01

    Communications are read for interest in issues that have importance for all who practice and use management science. They are not refereed for technical correctness, as are articles and Notes that appear in Management Science. The reader is therefore cautioned that the publication of any Communication implies neither scientific standing nor acceptance per se on the part of either Management Science or TIMS. Centers Within Universities: Management and Evaluation by James G. Taaffe, On a Common...

  2. Direct probing of photoinduced electron transfer in a self-assembled biomimetic [2Fe2S]-hydrogenase complex using ultrafast vibrational spectroscopy.

    Science.gov (United States)

    Li, Ping; Amirjalayer, Saeed; Hartl, František; Lutz, Martin; de Bruin, Bas; Becker, René; Woutersen, Sander; Reek, Joost N H

    2014-05-19

    A pyridyl-functionalized diiron dithiolate complex, [μ-(4-pyCH2-NMI-S2)Fe2(CO)6] (3, py = pyridine (ligand), NMI = naphthalene monoimide) was synthesized and fully characterized. In the presence of zinc tetraphenylporphyrin (ZnTPP), a self-assembled 3·ZnTPP complex was readily formed in CH2Cl2 by the coordination of the pyridyl nitrogen to the porphyrin zinc center. Ultrafast photoinduced electron transfer from excited ZnTPP to complex 3 in the supramolecular assembly was observed in real time by monitoring the ν(C≡O) and ν(C═O)NMI spectral changes with femtosecond time-resolved infrared (TRIR) spectroscopy. We have confirmed that photoinduced charge separation produced the monoreduced species by comparing the time-resolved IR spectra with the conventional IR spectra of 3(•-) generated by reversible electrochemical reduction. The lifetimes for the charge separation and charge recombination processes were found to be τCS = 40 ± 3 ps and τCR = 205 ± 14 ps, respectively. The charge recombination is much slower than that in an analogous covalent complex, demonstrating the potential of a supramolecular approach to extend the lifetime of the charge-separated state in photocatalytic complexes. The observed vibrational frequency shifts provide a very sensitive probe of the delocalization of the electron-spin density over the different parts of the Fe2S2 complex. The TR and spectro-electrochemical IR spectra, electron paramagnetic resonance spectra, and density functional theory calculations all show that the spin density in 3(•-) is delocalized over the diiron core and the NMI bridge. This delocalization explains why the complex exhibits low catalytic dihydrogen production even though it features a very efficient photoinduced electron transfer. The ultrafast porphyrin-to-NMI-S2-Fe2(CO)6 photoinduced electron transfer is the first reported example of a supramolecular Fe2S2-hydrogenase model studied by femtosecond TRIR spectroscopy. Our results show that TRIR

  3. The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3

    Science.gov (United States)

    Kaderoglu, Cagil; Surucu, Gokhan; Erkisi, Aytac

    2017-10-01

    The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO3-type perovskite family have been investigated by performing the first-principles density functional theory calculations using the generalized-gradient approximation (GGA) with corrected Coulomb interactions (GGA+U). Structural parameters, formation energies and phase transition pressures for the five possible phases of this compound have been calculated. Then, the spin-dependent electronic band structure and corresponding density of states (DOS) have been plotted. Also, the shear modulus, Young's modulus, Poisson's ratio, G/ B ratio, hardness and anisotropy factors have been calculated to investigate mechanical behavior of this material. Furthermore, the phonon dispersion curves have also been plotted as corresponding phonon PDOS. According to our calculations, the orthorhombic phase of the five phases of PrYbO3 is the most stable one and exhibits a half-metallic character, which can therefore be a candidate for spintronic applications.

  4. Excited Electronic and Vibrational State Decomposition of Energetic Materials and Model Systems on Both Nanosecond and Femtosecond Time Scales

    Science.gov (United States)

    2014-07-22

    The Journal of Chemical Physics , ( 2012): 0. doi: 10.1063/1.4752654 Atanu Bhattacharya, Yuanqing Guo, Elliot R. Bernstein. A comparison of the decomposition of electronically excited nitro-containing molecules with energetic moieties C–NO2, N–NO2, and O–NO2, The Journal of Chemical Physics , ( 2012): 0. doi: 10.1063/1.3668139 Yuanqing Guo, Atanu Bhattacharya, Elliot R. Bernstein. Ultrafast S1 to S0 Internal Conversion Dynamics for Dimethylnitramine through a Conical

  5. Vibrational spectroscopy and analytical electron microscopy studies of Fe-V-O and In-V-O thin films

    CERN Document Server

    Vuk, A S; Drazic, G; Colomban, P

    2002-01-01

    Orthovanadate (M sup 3 sup + VO sub 4; M= Fe, In) and vanadate (Fe sub 2 V sub 4 O sub 1 sub 3) thin films were prepared using sol-gel synthesis and dip coating deposition. Using analytical electron microscopy (AEM), the chemical composition and the degree of crystallization of the phases present in the thin Fe-V-O films were investigated. TEM samples were prepared in both orientations: parallel (plan view) and perpendicular (cross section) to the substrate. In the first stages of crystallization, when the particle sizes were in the nanometer range, the classical identification of phases using electron diffraction was not possible. Instead of measuring d values, experimentally selected area electron diffraction (SAED) patterns were compared to calculated (simulated) patterns in order to determine the phase composition. The problems of evaluating the ratio of amorphous and crystalline phases in thin films are reported. Results of TEM and XRD as well as IR and Raman spectroscopy showed that the films made at lo...

  6. Vibrational excitations in the paired phases of a two-dimensional electron crystal in a perpendicular magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Asgari, R.; Polini, M.; Carnevale, V.; Tosi, M.P

    2003-08-01

    We evaluate the elementary excitations of both spin-singlet and spin-triplet paired crystalline phases of a two-dimensional system of electrons in a perpendicular magnetic field. We use the harmonic Hamiltonian derived from a truncation of the intercell interactions at dipolar terms and treat it within a circular-cell approximation. At this level the excitations are of two types, i.e. a discrete spectrum of localized vibrorotational modes and a continuum of dispersive magneto-oscillations. The eigenfunctions and eigenfrequencies of the intracell dynamics depend on a single parameter, which contains the electron density and the magnetic length, and are exhibited as functions of this parameter for various sets of values of the radial and angular-momentum quantum numbers. The propagating excitations describe collective oscillations of the centre of mass of the electron pairs and derive, as in the usual unpaired crystal phase, from the magnetic-field-induced shifts of plasmons and transverse phonons of the crystal in zero field. Several illustrations of their dispersion curves are given. Possible extensions of the theory to include anharmonicity and higher intercell couplings are briefly discussed.

  7. International trends in electronic media communication among 11- to 15-year-olds in 30 countries from 2002 to 2010: association with ease of communication with friends of the opposite sex

    NARCIS (Netherlands)

    Boniel-Nissim, M.; Lenzi, M.; Zsiros, E.; Gaspar de Matos, M.; Gommans, R.; Harel-Fisch, Y.; Djalovski, A.; Sluijs, W. van der

    2015-01-01

    Background: Electronic media has become a central part of the lives of adolescents. Therefore, this study examines trends in adolescent electronic media communication (EMC) and its relationship with ease of communication with friends of the opposite sex, from 2002 to 10 in 30 European and North

  8. Monitoring vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Tiryaki, B. [Hacettepe University (Turkey). Dept. of Mining Engineering

    2003-12-01

    The paper examines the prediction and optimisation of machine vibrations in longwall shearers. Underground studies were carried out at the Middle Anatolian Lignite Mine, between 1993 and 1997. Several shearer drums with different pick lacing arrangements were designed and tested on double-ended ranging longwall shearers employed at the mine. A computer program called the Vibration Analysis Program (VAP) was developed for analysing machine vibrations in longwall shearers. Shearer drums that were tested underground, as well as some provided by leading manufacturers, were analyzed using these programs. The results of the experiments and computer analyses are given in the article. 4 refs., 9 figs.

  9. Electronic Health Record (EHR) Organizational Change: Explaining Resistance Through Profession, Organizational Experience, and EHR Communication Quality.

    Science.gov (United States)

    Barrett, Ashley K

    2018-04-01

    The American Recovery and Reinvestment Act passed by the U.S. government in 2009 mandates that all healthcare organizations adopt a certified electronic health record (EHR) system by 2015. Failure to comply will result in Medicare reimbursement penalties, which steadily increase with each year of delinquency. There are several repercussions of this seemingly top-down, rule-bound organizational change-one of which is employee resistance. Given the penalties for violating EHR meaningful use standards are ongoing, resistance to this mandate presents a serious issue for healthcare organizations. This study surveyed 345 employees in one healthcare organization that recently implemented an EHR. Analysis of variance results offer theoretical and pragmatic contributions by demonstrating physicians, nurses, and employees with more experience in their organization are the most resistant to EHR change. The job characteristics model is used to explain these findings. Hierarchical regression analyses also demonstrate the quality of communication surrounding EHR implementation-from both formal and informal sources-is negatively associated with EHR resistance and positively associated with perceived EHR implementation success and EHR's perceived relative advantage.

  10. Software Defined Electronics: A Revolutionary Change in Design and Teaching Paradigm of RF Radio Communications Systems

    Directory of Open Access Journals (Sweden)

    Géza Kolumbán

    2015-06-01

    Full Text Available Band-pass signals are used everywhere in radio communications. The band-pass property makes the substitution of each RF/microwave/ optical analog signal processing possible with a low-frequency digital one in Software Defined Electronics (SDE. In SDE, the high frequency band-pass signals are transformed into the BaseBand (BB by a universal HW device and every application is implemented in BB, entirely in software. SDE concept uses (i the lowest sampling rate attainable theoretically and (ii the same universal HW device in every application. The huge level of flexibility offered by the SW implementation is essential in many applications from cognitive radio to adaptive reconfigurable systems. This tutorial, written for interested readers who have no solid background in software defined radio, virtual instrumentation and SoC technology, surveys the SDE theory, uses a step-by-step approach for the derivation of BB equivalents and demonstrates the application of SDE concept in scientific research, prototyping and education.

  11. Secure communication and co-operation of distributed Electronic Patient Records.

    Science.gov (United States)

    Blobel, Bernd

    2002-01-01

    Electronic Health Records (EHR) are moving towards the core application of health information systems. Enabling informational interoperability of shared care environment including EHR, structure and function of components used have to follow open standards and publicly available specifications. This comprises also methods and tools applied. Security services needed have to be an integral part of architecture and operation of the specified and implemented components. Starting with basic architectural paradigms the Magdeburg Medical Informatics Department was involved in at the early nineties, the secure behaviour of components has been derived. For establishing the required trustworthiness, security models have been introduced and presented in the paper. Beside communication security services based on standardised Public Key Infrastructure (PKI) and security token such as Health Professional Cards (HPC), policy-defined application security services such as authorisation, access control, accountability, etc., of information recorded, stored and processed must be guaranteed. In that context, appropriate resource access decision services have to be established. As the HARP project result, a component-based EHR architecture has been specified and demonstrated for enforcing fine-grained security services by binding certificates to application components, by the way enforcing policies.

  12. A communicational framework for evaluating interaction with IT by analyzing user-reception of electronic texts

    DEFF Research Database (Denmark)

    Wentzer, Helle

    2006-01-01

    Interpreting IT as a medium for continuous communication across time and place of the communicators offers a way of analyzing the effect of IT in concrete practices. The users’ readings determine the actual communication with IT. A poetics of how meaning is translated from one person to another...

  13. Modeling Carbon Nanostructures with the Self-Consistent Charge Density-Functional Tight-Binding Method: Vibrational Spectra and Electronic Structure of C₂₈, C₆₀, and C₇₀

    Energy Technology Data Exchange (ETDEWEB)

    Witek, Henryk A.; Irle, Stephen; Zheng, Guishan; De Jong, Wibe A.; Morokuma, Keiji

    2006-12-07

    The self-consistent charge density-functional tight-binding (SCC-DFTB) method is employed for studying various molecular properties of small fullerenes: C₂₈, C₆₀, and C₇₀. The computed optimized bond distances, vibrational infrared and Raman spectra, vibrational densities of states, and electronic densities of states are compared with experiment (where available) and density functional theory (DFT) calculations using various basis sets. The presented DFT benchmark calculations using the correlation-consistent polarized valence triple zeta (cc-pVTZ) basis set of Dunning are at present the most extensive calculations on harmonic frequencies of these species. Possible limitations of the SCC-DFTB method for the prediction of molecular vibrational and optical properties are discussed. The presented results suggest that SCC-DFTB is a computationally feasible and reliable method for predicting vibrational and electronic properties of such carbon nanostructures comparable in accuracy with small to medium size basis set DFT calculations at the computational cost of standard semiempirical methods.

  14. Vibrational Diver

    Science.gov (United States)

    Kozlov, Victor; Ivanova, Alevtina; Schipitsyn, Vitalii; Stambouli, Moncef

    2014-10-01

    The paper is concerned with dynamics of light solid in cavity with liquid subjected to rotational vibration in the external force field. New vibrational phenomenon - diving of a light cylinder to the cavity bottom is found. The experimental investigation of a horizontal annulus with a partition has shown that under vibration a light body situated in the upper part of the layer is displaced in a threshold manner some distance away from the boundary. In this case the body executes symmetric tangential oscillations. An increase of the vibration intensity leads to a tangential displacement of the body near the external boundary. This displacement is caused by the tangential component of the vibrational lift force, which appears as soon as the oscillations lose symmetry. In this case the trajectory of the body oscillatory motion has the form of a loop. The tangential lift force makes stable the position of the body on the inclined section of the layer and even in its lower part. A theoretical interpretation has been proposed, which explains stabilization of a quasi-equilibrium state of a light body near the cavity bottom in the framework of vibrational hydromechanics.

  15. A First Principles Density-Functional Calculation of the Electronic and Vibrational Structure of the Key Melanin Monomers

    CERN Document Server

    Powell, B J; Bernstein, N; Brake, K; McKenzie, Ross H; Meredith, P; Pederson, M R

    2016-01-01

    We report first principles density functional calculations for hydroquinone (HQ), indolequinone (IQ) and semiquinone (SQ). These molecules are believed to be the basic building blocks of the eumelanins, a class of bio-macromolecules with important biological functions (including photoprotection) and with potential for certain bioengineering applications. We have used the DeltaSCF (difference of self consistent fields) method to study the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Delta_HL. We show that Delta_HL is similar in IQ and SQ but approximately twice as large in HQ. This may have important implications for our understanding of the observed broad band optical absorption of the eumelanins. The possibility of using this difference in Delta_HL to molecularly engineer the electronic properties of eumelanins is discussed. We calculate the infrared and Raman spectra of the three redox forms from first principles. Each of the molecules ...

  16. First-principle study of structural, electronic, vibrational and magnetic properties of HCN adsorbed graphene doped with Cr, Mn and Fe

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Li Bin, E-mail: slb0813@sohu.com; Wang, Yong Ping; Dong, Hai Kuan

    2015-02-28

    Graphical abstract: - Highlights: • Cr, Mn and Fe doped graphene is more active to adsorb HCN molecule than pristine graphene. • The conductivity of Fe and Mn doped graphene hardly changes after adsorption HCN molecule. • The conductivity of Cr doped graphene can be affected significantly due to HCN adsorption. • The Cr, Mn and Fe may destroy the long range order in graphene. • Phonon density of states suggests that Cr doped graphene is stable. - Abstract: The adsorption energy, electronic structure, lattice vibration and magnetic properties of Cr, Mn and Fe doped graphene with and without HCN adsorption are investigated by the first principles based on density functional theory. The physisorption and chemisorption have been identified. In the paper, Cr-NG, Mn-NG and Fe-NG denote HCN adsorption on Cr, Mn and Fe doped graphene with N atom toward the adsorption site. It is found that the adsorption energy is −1.36 eV for Fe-NG, −0.60 eV for Mn-NG and −0.86 eV for Cr-NG. The Cr-NG will convert from half-metallic behavior to semiconductor after adsorbing HCN molecule, which indicates that the conductivity changes significantly. Phonon density of states (PDOS) shows that the long range order in graphene can be destroyed by doping Fe, Mn and Cr. The imaginary frequency mode in PDOS suggests that Fe and Mn doped graphene is unstable, while Cr doped graphene is stable. The electronic properties are sensitive toward adsorbing HCN, indicating that Cr doped graphene is a promising sensor for detecting HCN molecule. This study provides a useful basis for understanding of a wide variety of physical properties on graphene.

  17. Determination of susceptibility and specific heat critical exponents for weak itinerant-electron ferromagnets from vibrating reed experiments

    Science.gov (United States)

    Balakrishnan, K.; Kaul, S. N.

    2002-04-01

    We report the observation of a linear relationship between the magnetic contribution to Young's modulus, ΔE/E0, and inverse magnetic susceptibility χ-1 for amorphous weak itinerant-electron ferromagnets Fe90Zr10 and Fe91Zr9 in the asymptotic critical region near the ferromagnetic-paramagnetic phase transition. The proportionality ΔE(T)/E0~χ-1(T) is shown to provide as accurate a means of determining the asymptotic critical exponent γ and the leading ``correction-to-scaling'' amplitudes for susceptibilty from the ΔE/E0 data as a direct measurement of magnetic susceptibilty does. Similarly, the well-known relation between the magnetic contributions to sound velocity and specific heat is fully exploited to extract accurate estimates for the universal critical amplitude ratio A+/A- and the asymptotic critical exponents α+/- for the specific heat from the sound velocity data. The presently determined values of α+/- and γ, together with the reported value for spontaneous magnetization critical exponent β, not only obey the scaling equalities α+=α- and α+2β+γ=2 but also assert that the atomic magnetic moments in the alloys in question interact with one another through an attractive interaction which decays faster than 1/r5 with the interatomic spacing, r.

  18. Supportive communication with parents moderates the negative effects of electronic media use on life satisfaction during adolescence.

    Science.gov (United States)

    Boniel-Nissim, Meyran; Tabak, Izabela; Mazur, Joanna; Borraccino, Alberto; Brooks, Fiona; Gommans, Rob; van der Sluijs, Winfried; Zsiros, Emese; Craig, Wendy; Harel-Fisch, Yossi; Finne, Emily

    2015-02-01

    To examine the impact of electronic media (EM) use on teenagers' life satisfaction (LS) and to assess the potential moderating effect of supportive communication with parents (SCP). Data were drawn from the cross-national Health Behaviour in School-aged Children (HBSC) study (2009/2010) in Canada, England, Germany, Hungary, Italy, Israel, The Netherlands, Poland and Scotland. Sample size: 53,973 students aged 11-15 years. More hours per day spent on the computer were associated with lower LS; more EM communication with friends with higher LS. This relationship became negative if EM use reached and exceeded a certain threshold. SCP moderated the effect of EM communication with friends, but not computer use for the total sample. SCP seems to be more important than computer use or EM communication with friends for LS and it seems to buffer negative effects of EM use. Communication with parents seems to buffer the negative effects of EM use on LS during adolescence. Higher computer use was related to lower LS, but "optimal" frequency of EM communication with friends was country specific.

  19. Use of simulated electronic mail (e-mail) to assess medical student knowledge, professionalism, and communication skills.

    Science.gov (United States)

    Christner, Jennifer G; Stansfield, R Brent; Schiller, Jocelyn H; Madenci, Arin; Keefer, Patricia M; Pituch, Ken

    2010-10-01

    Physicians communicate with patients using electronic mail (e-mail) with increasing frequency. Communication skills specific to e-mail do not appear to be taught explicitly in medical school. Therefore, the effect of an instructive session on effective e-mail communication was examined. Four simulated e-mails from a parent were developed. Students responded to an initial e-mail and then participated in a session on effective e-mail communication. Responses to a final e-mail were assessed using a rubric with subscores for medical knowledge, communication, and professionalism. Performance improved from the first to final e-mail response in the overall score and in each subscore. Improvement was sustained over the course of the academic year. Interrater reliability revealed good agreement. Communicating effectively with patients via e-mail is not intuitive but can be taught. It is feasible to introduce responses to a simulated e-mail case in a clinical clerkship as an assessment tool.

  20. Anharmonic vibrational and electronic spectral study of 2-amino-4-hydroxy-6-methylpyrimidine: A combined experimental (FTIR, FT-Raman, UV-Vis) and theoretical (DFT, MP2) approach

    Science.gov (United States)

    Faizan, Mohd; Bhat, Sheeraz Ahmad; Alam, Mohammad Jane; Afroz, Ziya; Ahmad, Shabbir

    2017-11-01

    A combined experimental and theoretical study of the structure, vibrational spectra and electronic spectra of 2-amino-4-hydroxy-6-methylpyrimidine in the ground electronic state are reported. Anharmonic frequencies for the most stable conformer have been simulated using GVPT2, VSCF and PT2-VSCF methods with potential energy surface calculated using MP2 and DFT level of theory with 6-311G(d,p) basis set. The vibrational spectra (FTIR and FT-Raman) are interpreted in terms of fundamental, combination and overtone bands. It is found that the experimental and the VPT2 computed frequencies are in well agreement. The experimental and the calculated UV-Vis spectrum in gas and ethanol solvent are found comparable. Furthermore, HOMO-LUMO analysis, NLO, MEP, and natural charges of the molecule are also reported.

  1. Improving follow-up of abnormal cancer screens using electronic health records: trust but verify test result communication

    Directory of Open Access Journals (Sweden)

    Reis Brian

    2009-12-01

    Full Text Available Abstract Background Early detection of colorectal cancer through timely follow-up of positive Fecal Occult Blood Tests (FOBTs remains a challenge. In our previous work, we found 40% of positive FOBT results eligible for colonoscopy had no documented response by a treating clinician at two weeks despite procedures for electronic result notification. We determined if technical and/or workflow-related aspects of automated communication in the electronic health record could lead to the lack of response. Methods Using both qualitative and quantitative methods, we evaluated positive FOBT communication in the electronic health record of a large, urban facility between May 2008 and March 2009. We identified the source of test result communication breakdown, and developed an intervention to fix the problem. Explicit medical record reviews measured timely follow-up (defined as response within 30 days of positive FOBT pre- and post-intervention. Results Data from 11 interviews and tracking information from 490 FOBT alerts revealed that the software intended to alert primary care practitioners (PCPs of positive FOBT results was not configured correctly and over a third of positive FOBTs were not transmitted to PCPs. Upon correction of the technical problem, lack of timely follow-up decreased immediately from 29.9% to 5.4% (p Conclusion Electronic communication of positive FOBT results should be monitored to avoid limiting colorectal cancer screening benefits. Robust quality assurance and oversight systems are needed to achieve this. Our methods may be useful for others seeking to improve follow-up of FOBTs in their systems.

  2. The Function of Electronic Communication Devices in Assisting Parental Involvement in Middle Schools

    Science.gov (United States)

    Koch, Cotton S.

    2010-01-01

    The importance of home-to-school and school-to-home communication and parental involvement is well documented by researchers and acknowledged by practitioners. A number of earlier studies argue that there is a positive association between two-way communication, parental involvement, and student achievement at all levels of K-12 education. However,…

  3. COMMUNICATIONS

    CERN Multimedia

    L. Taylor and D. Barney

    2010-01-01

    CMS Centres, Outreach and the 7 TeV Media Event The new CMS Communications group is now established and is addressing three areas that are critical to CMS as it enters the physics operations phase: - Communications Infrastructure, including almost 50 CMS Centres Worldwide, videoconferencing systems, and CERN meeting rooms - Information systems, including the internal and external Web sites as well as the document preparation and management systems - Outreach and Education activities, including working with print, radio and TV media, visits to CMS, and exhibitions. The group has been active in many areas, with the highest priority being accorded to needs of CMS operations and preparations for the major media event planned for 7 TeV collisions. Unfortunately the CMS Centre@CERN suffered a major setback when, on 21st December, a cooling water pipe froze and burst on the floor above the CMS Centre main room. Water poured through the ceiling, flooding the floor and soaking some of the consoles, before e...

  4. COMMUNICATIONS

    CERN Multimedia

    A. Petrilli

    2013-01-01

    The organisation of the Open Days at the end of September was the single biggest effort of the CMS Communications Group this year. We would like to thank all volunteers for their hard work to show our Point 5 facilities and explain science and technology to the general public. During two days more than 5,000 people visited the CMS detector underground and profited from the surface activities, which included an exhibition on CMS, a workshop on superconductivity, and an activity for our younger visitors involving wooden Kapla blocks. The Communications Group took advantage of the preparations to produce new CMS posters that can be reused at other venues. Event display images have been produced not just for this occasion but also for other exhibits, education purposes, publications etc. During the Open Days, Gilles Jobin, 2012 winner of CERN Collide@CERN prize, performed his Quantum show in Point 5, with the light installation of German artist Julius von Bismarck. Image 3: CERN Open Days at CMS wel...

  5. Effects of Fe substitution on B3-B1 phase transition and structural, vibrational, and electronic properties of ZnS from DFT calculations

    Science.gov (United States)

    Das, Pratik Kr.; Mandal, Nibir; Arya, A.

    2017-02-01

    Naturally occurring zinc sulfide (ZnS) contains a substantial amount of iron (Fe) in its crystal structure. This study explores the possible effects of such Fe impurity on the physical properties of its two phases: B3 and B1, crystallizing in a cubic system with zinc blend (ZB, space group: F-43m) and rock salt (RS, space group: Fm-3m) structures. We have performed ab-initio calculations within density functional theory (DFT) to determine the equilibrium volumes of B3- and B1-ZnS phases, doped with Fe in varying concentrations (0% to 25%), and their corresponding lattice structures. Using the enthalpy cross-over, we determine the pressure-dependent B3 to B1 transition as a function of Fe concentration. Our DFT calculations suggest an inverse relation of the transition pressure with Fe content. For pure ZnS, the transition occurs at 17 GPa, which drops to ˜12 GPa for 25% Fe. This study also provides a first-hand analysis of the elastic constants (C11, C12, and C44) to show the effects of Fe impurity on the mechanical properties of ZnS phases. Their values generally drop due to Fe and the differences widen with increasing pressure. Fe causes large softening of C44, especially for the B1 phase. We have also performed phonon calculations to characterize the vibrational properties and explain the pressure dependent structural instability of the B3- ZnS. Finally, our calculations of the electronic structures show a transition of semi-conductor to conductor behavior of ZnS with incorporation of Fe impurity.

  6. Patient, staff, and clinician perspectives on implementing electronic communications in an interdisciplinary rural family health practice.

    Science.gov (United States)

    Chang, Feng; Paramsothy, Thivaher; Roche, Matthew; Gupta, Nishi S

    2017-03-01

    Aim To conduct an environmental scan of a rural primary care clinic to assess the feasibility of implementing an e-communications system between patients and clinic staff. Increasing demands on healthcare require greater efficiencies in communications and services, particularly in rural areas. E-communications may improve clinic efficiency and delivery of healthcare but raises concerns about patient privacy and data security. We conducted an environmental scan at one family health team clinic, a high-volume interdisciplinary primary care practice in rural southwestern Ontario, Canada, to determine the feasibility of implementing an e-communications system between its patients and staff. A total of 28 qualitative interviews were conducted (with six physicians, four phone nurses, four physicians' nurses, five receptionists, one business office attendant, five patients, and three pharmacists who provide care to the clinic's patients) along with quantitative surveys of 131 clinic patients. Findings Patients reported using the internet regularly for multiple purposes. Patients indicated they would use email to communicate with their family doctor for prescription refills (65% of respondents), appointment booking (63%), obtaining lab results (60%), and education (50%). Clinic staff expressed concerns about patient confidentiality and data security, the timeliness, complexity and responsibility of responses, and increased workload. Clinic staff members are willing to use an e-communications system but clear guidelines are needed for successful adoption and to maintain privacy of patient health data. E-communications might improve access to and quality of care in rural primary care practices.

  7. Vibrating minds

    CERN Document Server

    2009-01-01

    Ed Witten is one of the leading scientists in the field of string theory, the theory that describes elementary particles as vibrating strings. This week he leaves CERN after having spent a few months here on sabbatical. His wish is that the LHC will unveil supersymmetry.

  8. An insight into the structure, vibrations, electronic and reactivity properties of the tautomers 1-(diaminomethylene)thiourea and 2-imino-4-thiobiuret

    Science.gov (United States)

    Arjunan, V.; Anitha, R.; Durgadevi, G.; Marchewka, M. K.; Mohan, S.

    2017-04-01

    The conformational analysis of 1-(diaminomethylene)thiourea (MTU) has been done to find out the more stable conformer. The more stable geometry of MTU and 2-imino-4-thiobiuret (ITB) are optimised with B3LYP method using 6-311++G** and cc-pVTZ basis sets. The molecules are not planar. The complete molecular structural parameters and thermodynamic properties of the optimised geometry have been determined. The molecule of MTU is not a planar but twisted. The MEP of MTU lies in the region from +1.175e × 10-2 to -1.175e × 10-2 while the total electron density spread between +6.371e × 10-2 and -6.371e × 10-2. The MEP of ITB distributed between +1.179e × 10-2 and -1.179e × 10-2 while the total electron density of ITB lies in the region +7.729e × 10-2 and -7.729e × 10-2. The energies of important MOs of the compound were also evaluated from DFT method. The LUMO shows that the nitrogen and sulphur atoms are the most nucleophilic attacking sites whereas the HOMO reveals that nitrogen, sulphur and carbon atoms are for the electrophilic substitutions. The vibrational frequencies of the fundamental modes of the compounds have been precisely assigned, analysed and the theoretical results were compared with the experimental wavenumbers. 1H and 13C NMR isotropic chemical shifts were determined and the assignments are compared with the experimental values. In MTU molecule, the n → π* transitions such as n(N5) → π*C4-S6 and n(N1) → π*C2-N3 interactions are strongly stabilised by 66.60 and 41.24 kcal mol-1, respectively. In the case of ITB compound, the stabilisation energy of lone pair donor orbital, n(N5) → σ*C4-S6 is 46.03 kcal mol-1. The dual descriptors Δfk, Δsk and Δωk values clearly indicate that the order of nucleophilic attack in MTU is S6 > N11 > N1 > N5 > N3 while in ITB the order follows as N1 > N11 > N5>S6 > N3.

  9. Vibrationally resolved ¹Lb (¹A')↔S0 (¹A') electronic spectra of benzimidazole and indene: Influence of Duschinsky and Herzberg-Teller effects on weak dipole-allowed transitions.

    Science.gov (United States)

    Yang, Pan; Pang, Min; Li, Ming; Shen, Wei; He, Rongxing

    2015-12-05

    Geometrical optimizations of the ground and first excited states of benzimidazole and indene were performed using the density functional theory (DFT) and its time-dependent extension methods (TD-DFT), respectively. Their vibrationally resolved (1)Lb ((1)A')↔S0 ((1)A') absorption and fluorescence spectra were simulated within the Franck-Condon approximation including the Herzberg-Teller (HT) and Duschinsky effects. Calculated results revealed that, with the HT and Duschinsky effects getting involved, the simulated weak (1)Lb ((1)A')↔S0 ((1)A') electronic spectra of the two molecules excellently reproduce the experimental findings. Based on the experimental data and other theoretical results, we tentatively assigned most of the vibrational normal modes which emerged in the experimental spectra of the two molecules. The present theoretical insights are expected to help us understand the nature of electronic transitions in the vibrationally resolved absorption and fluorescence spectra of benzimidazole and its analogues. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. Interactivity Communication and Trust: Further Studies of Leadership in the Electronic Age

    Science.gov (United States)

    2005-03-01

    decision making, and virtual reality . It is these interrelated concerns that motivated this follow-on research. Our knowledge base to date, as well as...effective leadership and to generate recommendations on what properties of CISs leaders should select, avoid, and/or augment for a given type of task or...Communication Outcomes Process Ineractional & Qualuty Figure 2. Model of Structural Affordances, Communication Qualities, and Outcomes Tasks vary on how much

  11. Electronic Communication in Plastic Surgery: Guiding Principles from the American Society of Plastic Surgeons Health Policy Committee.

    Science.gov (United States)

    Eberlin, Kyle R; Perdikis, Galen; Damitz, Lynn; Krochmal, Dan J; Kalliainen, Loree K; Bonawitz, Steven C

    2018-02-01

    With the advancement of technology, electronic communication has become an important mode of communication within plastic and reconstructive surgery. This can take the form of e-mail, text messaging, video conferencing, and social media, among others. There are currently no defined American Society of Plastic Surgeons guidelines for appropriate professional use of these technologies. A search was performed on PubMed and the Cochrane database; terms included "telemedicine," "text messaging," "HIPAA," "metadata," "video conferencing," "photo sharing," "social media," "Facebook," "Twitter," and "Instagram." Initial screening of all identified articles was performed; the level of evidence, limitations, and recommendations were evaluated and articles were reviewed. A total of 654 articles were identified in the level I screening process; after more comprehensive review, 41 articles fit inclusion criteria: social networking, 12; telemedicine, 11; text messaging, 10; metadata, four; video conferencing, three; and Health Insurance Portability and Accountability Act, one. General themes were identified from these articles and guidelines proposed. Electronic communication can provide an efficient method of information exchange for professional purposes within plastic surgery but should be used thoughtfully and with all professional, legal, and ethical considerations.

  12. Enhancing Student Empathetic Engagement, History-Taking, and Communication Skills During Electronic Medical Record Use in Patient Care.

    Science.gov (United States)

    LoSasso, Alisa Alfonsi; Lamberton, Courtney E; Sammon, Mary; Berg, Katherine T; Caruso, John W; Cass, Jonathan; Hojat, Mohammadreza

    2017-07-01

    To examine whether an intervention on proper use of electronic medical records (EMRs) in patient care could help improve medical students' empathic engagement, and to test the hypothesis that the training would reduce communication hurdles in clinical encounters. Seventy third-year medical students from the Sidney Kimmel Medical College at Thomas Jefferson University were randomly divided into intervention and control groups during their six-week pediatric clerkship in 2012-2013. The intervention group received a one-hour training session on EMR-specific communication skills, including discussion of EMR use, the SALTED mnemonic and technique (Set-up, Ask, Listen, Type, Exceptions, Documentation), and role-plays. Both groups completed the Jefferson Scale of Empathy (JSE) at the clerkship's start and end. At clerkship's end, faculty and standardized patients (SPs) rated students' empathic engagement in SP encounters, using the Jefferson Scale of Patient Perceptions of Physician Empathy (JSPPPE), and their history-taking and communication skills. Faculty mean ratings on the JSPPPE, history-taking skills, and communication skills were significantly higher for the intervention group than the control group. SP mean ratings on history-taking skills were significantly higher for the intervention group than the control group. Both groups' JSE mean scores increased pretest to posttest, but the changes were not significant. The intervention group's posttest JSE mean score was higher than the control group's, but the difference was not significant. The findings suggest that a simple intervention providing specialized training in EMR-specific communication can improve medical students' empathic engagement in patient care, history-taking skills, and communication skills.

  13. Communication: The electronic structure of matter probed with a single femtosecond hard x-ray pulse

    Directory of Open Access Journals (Sweden)

    J. Szlachetko

    2014-03-01

    Full Text Available Physical, biological, and chemical transformations are initiated by changes in the electronic configuration of the species involved. These electronic changes occur on the timescales of attoseconds (10−18 s to femtoseconds (10−15 s and drive all subsequent electronic reorganization as the system moves to a new equilibrium or quasi-equilibrium state. The ability to detect the dynamics of these electronic changes is crucial for understanding the potential energy surfaces upon which chemical and biological reactions take place. Here, we report on the determination of the electronic structure of matter using a single self-seeded femtosecond x-ray pulse from the Linac Coherent Light Source hard x-ray free electron laser. By measuring the high energy resolution off-resonant spectrum (HEROS, we were able to obtain information about the electronic density of states with a single femtosecond x-ray pulse. We show that the unoccupied electronic states of the scattering atom may be determined on a shot-to-shot basis and that the measured spectral shape is independent of the large intensity fluctuations of the incoming x-ray beam. Moreover, we demonstrate the chemical sensitivity and single-shot capability and limitations of HEROS, which enables the technique to track the electronic structural dynamics in matter on femtosecond time scales, making it an ideal probe technique for time-resolved X-ray experiments.

  14. FT-Raman, FT-IR, UV spectroscopic, NBO and DFT quantum chemical study on the molecular structure, vibrational and electronic transitions of clopidogrel hydrogen sulfate form 1: A comparison to form 2

    Science.gov (United States)

    Srivastava, Anubha; Mishra, Rashmi; Tandon, Poonam; Bansal, A. K.

    2013-03-01

    Clopidogrel hydrogen sulfate (+)-(S)-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate sulfate (1:1), is a selective adenosine diphosphate (ADP) receptor antagonist often used in the treatment of coronary artery, peripheral vascular and cerebrovascular diseases. In the present communication, a comparative study of two polymorphic forms (forms 1 and 2) of clopidogrel hydrogen sulfate (CLP) has been reported. There is difference in conformation and intermolecular hydrogen bonding pattern of two forms. These differences are nicely reflected in the vibrational spectra. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands of CLP form 1 are interpreted with the aid of structure optimizations and normal mode analysis based on ab initio HF and DFT method employing 6-311++G(d,p) basis. Polymorphism in CLP have been studied using various characterization tools like FT-Raman, FT-IR spectroscopy and DSC in combination with the quantum chemical calculations. UV-vis spectroscopic studies along with HOMO-LUMO analysis of both polymorphs were performed. The solvent effect calculated by TD-DFT/IEF-PCM/6-31G model results complements with the experimental findings. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  15. Self-Assembled Framework Enhances Electronic Communication of Ultrasmall-Sized Nanoparticles for Exceptional Solar Hydrogen Evolution.

    Science.gov (United States)

    Li, Xu-Bing; Gao, Yu-Ji; Wang, Yang; Zhan, Fei; Zhang, Xiao-Yi; Kong, Qing-Yu; Zhao, Ning-Jiu; Guo, Qing; Wu, Hao-Lin; Li, Zhi-Jun; Tao, Ye; Zhang, Jian-Ping; Chen, Bin; Tung, Chen-Ho; Wu, Li-Zhu

    2017-04-05

    Colloidal quantum dots (QDs) have demonstrated great promise in artificial photosynthesis. However, the ultrasmall size hinders its controllable and effective interaction with cocatalysts. To improve the poor interparticle electronic communication between free QD and cocatalyst, we design here a self-assembled architecture of nanoparticles, QDs and Pt nanoparticles, simply jointed together by molecular polyacrylate to greatly enhance the rate and efficiency of interfacial electron transfer (ET). The enhanced interparticle electronic communication is confirmed by femtosecond transient absorption spectroscopy and X-ray transient absorption. Taking advantage of the enhanced interparticle ET with a time scale of ∼65 ps, 5.0 mL of assembled CdSe/CdS QDs/cocatalysts solution produces 94 ± 1.5 mL (4183 ± 67 μmol) of molecular H2 in 8 h, giving rise to an internal quantum yield of ∼65% in the first 30 min and a total turnover number of >1.64 × 10(7) per Pt nanoparticle. This study demonstrates that self-assembly is a promising way to improve the sluggish kinetics of the interparticle ET process, which is the key step for advanced H2 photosynthesis.

  16. Using Electronic Communication Tools in Online Group Activities to Develop Collaborative Learning Skills

    Science.gov (United States)

    Khalil, Hanan; Ebner, Martin

    2017-01-01

    The purpose of this study was to investigate the effect of using synchronous and asynchronous communication tools in online group activities to develop collaborative learning skills. An experimental study was implemented on a sample of faculty of education students in Mansoura University. The sample was divided into two groups, a group studied…

  17. Communicating about medications during primary care outpatient visits: the role of electronic medical records

    Directory of Open Access Journals (Sweden)

    Nedal Arar

    2005-03-01

    Conclusions EMR facilitated content and process of communication regarding medications during outpatient encounters, especially among patients taking multiple medications and patients who used physical descriptions to identify their medications. EMR use stimulated medication exchanges, leading to further expansion about the topic. However, fewer than one-fifth of exchanges ended with clear conclusions by both parties regarding prescribed medication regimens.

  18. Electronic decal: a security function based on V2X communication

    NARCIS (Netherlands)

    Knapik, Peter; Schoch, Elmar; Kargl, Frank

    New technologies such as vehicle-to-X (V2X) communication and advanced driver assistance systems (ADAS) are on the rise. They are mainly used to increase road safety as well as traffic efficiency and to provide customers with infotainment features. However, these new technologies also provide the

  19. Necessary Smileys and Useless Periods: Redefining Punctuation in Electronically-Mediated Communication

    Science.gov (United States)

    Baron, Naomi S.; Ling, Rich

    2011-01-01

    Communication is increasingly taking place through written messaging using online and mobile platforms such as email, instant messaging and text messaging. A number of scholars have considered whether these texts reflect spoken or written language, though less is known about the role of punctuation. In fact, it is commonly assumed that punctuation…

  20. Pandora's electronic box: GPs reflect upon email communication with their patients

    Directory of Open Access Journals (Sweden)

    Felicity Goodyear-Smith

    2005-11-01

    Conclusion Study sample closely mirrored current NZ GP population. Although few GPs emailed with patients, many might once barriers are addressed. GPs had a collective view of the appropriate boundaries for email communication, routine tasks and the transmission of information. GPs would encourage professional debate regarding guidelines for good practice, managing demand and remuneration.

  1. Managing Communication and Professional Development in Online Graduate Programs with Electronic Portfolios

    Science.gov (United States)

    Shepherd, Craig E.; Bolliger, Doris U.

    2014-01-01

    Four years ago, two online graduate programs at a mid-size university in the western United States implemented ePortfolios to foster communication and connectedness among students and faculty, develop community that extends beyond course boundaries, and promote professional goal formation and achievement among students. This article describes…

  2. Expressive Electronic Journal Writing: Freedom of Communication for Survivors of Acquired Brain Injury

    Science.gov (United States)

    Fraas, Michael; Balz, Magdalen A.

    2008-01-01

    In addition to the impaired ability to effectively communicate, adults with acquired brain injury (ABI) also experience high incidences of depression, social isolation, and decreased quality of life. Expressive writing programs have been shown to be effective in alleviating these concomitant impairments in other populations including incarcerated…

  3. Teamwork and Electronic Health Record Implementation: A Case Study of Preserving Effective Communication and Mutual Trust in a Changing Environment.

    Science.gov (United States)

    Gross, Anne H; Leib, Ryan K; Tonachel, Anne; Tonachel, Richard; Bowers, Danielle M; Burnard, Rachel A; Rhinehart, Catherine A; Valentim, Rahila; Bunnell, Craig A

    2016-11-01

    This article describes how trust among team members and in the technology supporting them was eroded during implementation of an electronic health record (EHR) in an adult outpatient oncology practice at a comprehensive cancer center. Delays in care of a 38-year-old woman with high-risk breast cancer occurred because of ineffective team communication and are illustrated in a case study. The case explores how the patient's trust and mutual trust between team members were disrupted because of inaccurate assumptions about the functionality of the EHR's communication tool, resultant miscommunications between team members and the patient, and the eventual recognition that care was not being effectively coordinated, as it had been previously. Despite a well-established, team-based culture and significant preparation for the EHR implementation, the challenges that occurred point to underlying human and system failures from which other organizations going through a similar process may learn. Through an analysis and evaluation of events that transpired before and during the EHR rollout, suggested interventions for preventing this experience are offered, which include: a thorough crosswalk between old and new communication mechanisms before implementation; understanding and mitigation of gaps in the communication tool's functionality; more robust training for staff, clinicians, and patients; greater consideration given to the pace of change expected of individuals; and development of models of collaboration between EHR users and vendors in developing products that support high-quality, team-based care in the oncology setting. These interventions are transferable to any organizational or system change that threatens mutual trust and effective communication.

  4. Communication: Effects of thermionic-gun parameters on operating modes in ultrafast electron microscopy

    Directory of Open Access Journals (Sweden)

    Erik Kieft

    2015-09-01

    Full Text Available Ultrafast electron microscopes with thermionic guns and LaB6 sources can be operated in both the nanosecond, single-shot and femtosecond, single-electron modes. This has been demonstrated with conventional Wehnelt electrodes and absent any applied bias. Here, by conducting simulations using the General Particle Tracer code, we define the electron-gun parameter space within which various modes may be optimized. The properties of interest include electron collection efficiency, temporal and energy spreads, and effects of laser-pulse duration incident on the LaB6 source. We find that collection efficiencies can reach 100% for all modes, despite there being no bias applied to the electrode.

  5. Monitoring Vibration of A Model of Rotating Machine

    Directory of Open Access Journals (Sweden)

    Arko Djajadi

    2012-03-01

    Full Text Available Mechanical movement or motion of a rotating machine normally causes additional vibration. A vibration sensing device must be added to constantly monitor vibration level of the system having a rotating machine, since the vibration frequency and amplitude cannot be measured quantitatively by only sight or touch. If the vibration signals from the machine have a lot of noise, there are possibilities that the rotating machine has defects that can lead to failure. In this experimental research project, a vibration structure is constructed in a scaled model to simulate vibration and to monitor system performance in term of vibration level in case of rotation with balanced and unbalanced condition. In this scaled model, the output signal of the vibration sensor is processed in a microcontroller and then transferred to a computer via a serial communication medium, and plotted on the screen with data plotter software developed using C language. The signal waveform of the vibration is displayed to allow further analysis of the vibration. Vibration level monitor can be set in the microcontroller to allow shutdown of the rotating machine in case of excessive vibration to protect the rotating machine from further damage. Experiment results show the agreement with theory that unbalance condition on a rotating machine can lead to larger vibration amplitude compared to balance condition. Adding and reducing the mass for balancing can be performed to obtain lower vibration level. 

  6. E-Mail and Photographs: A Case Report of a Patient-Initiated Diagnostic Tool in the Era of Electronic Communication

    Science.gov (United States)

    Hartgers, Mindy

    2010-01-01

    Abstract This case report reviews some of the clinical aspects of epidermal growth factor receptor (EGFR) inhibitor-induced rash, and, more importantly, it describes a specific case in which the diagnosis of such a rash occurred by means of a patient-initiated photographic electronic communication. The fact that this electronic communication was patient-initiated suggests that health care providers will likely be asked to make clinical decisions based on this type of communication soon and that this type of seemingly low-cost approach will likely become an important aspect of cancer symptom control and palliative care in the future. PMID:20178438

  7. Normal coordinate analysis, molecular structure, vibrational and electronic spectral investigation of 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione by ab initio HF and DFT method

    Science.gov (United States)

    Prabakaran, A.; Muthu, S.

    2014-01-01

    In the present work, the characterization of 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione (7DDMP26D) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000-400 cm-1) and FT-Raman (4000-100 cm-1) spectra of 7DDMP26D were recorded in solid phase. The UV-Vis absorption spectrum of the 7DDMP26D was recorded in the range of 200-400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of 7DDMP26D in the ground state have been calculated by HF and DFT methods using 6-31G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO). The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time-depended DFT (TD-DFT) approach. The other molecular properties like electrostatic potential (ESP), Fukui function and thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

  8. Urban vibrations

    DEFF Research Database (Denmark)

    Morrison, Ann; Knudsen, L.; Andersen, Hans Jørgen

    2012-01-01

      lab   studies   in   that   we   found   a   decreased   detection   rate   in   busy   environments.   Here   we   test   with   a   much   larger   sample   and   age   range,   and   contribute   with   the   first   vibration  sensitivity  testing  outside  the  lab  in  an  urban   public...

  9. Farmers' Market Manager's Level of Communication and Influence on Electronic Benefits Transfer (EBT) Adoption at Midwest Farmers' Markets.

    Science.gov (United States)

    Hasin, Afroza; Smith, Sylvia

    2018-01-01

    To understand market managers' level of communication and use of technology that might influence decision to adopt Electronic Benefits Transfer (EBT) at farmers' markets. Cross-sectional study using the Theory of Diffusion of Innovation. Electronic survey administered in midwest states of Illinois, Michigan, and Wisconsin. Farmers' market managers in Illinois, Michigan, and Wisconsin. Information on EBT adoption, market managers' communication, and technology use. Binary logistic regression analysis with EBT adoption as the dependent variable and frequency of technology use, partnership with organizations, farmers' market association (FMA) membership, Facebook page and Web site for the market, and primary source of information as independent variables. Chi-square tests and ANOVA were used to compare states and adopter categories. Logistic regression results showed that the odds of adopting EBT was 7.5 times higher for markets that had partnership with other organizations. Compared with non-adopters, a significantly greater number of early adopters had partnership, FMA membership, and a Facebook page and Web site for market, and reported to a board of directors. Markets that had partnership, FMA membership, a Facebook page and Web site, and mandatory reporting to a board of directors were important factors that influenced EBT adoption at midwest farmers' markets. Copyright © 2017 Society for Nutrition Education and Behavior. Published by Elsevier Inc. All rights reserved.

  10. Exploring Electronic Communication Modes Between Iraqi Faculty and Students of Pharmacy Schools Using the Technology Acceptance Model.

    Science.gov (United States)

    Al-Jumaili, Ali Azeez; Al-Rekabi, Mohammed D; Alsawad, Oday S; Allela, Omer Q B; Carnahan, Ryan; Saaed, Hiwa; Naqishbandi, Alaadin; Kadhim, Dheyaa J; Sorofman, Bernard

    2017-06-01

    Objective. To explore for the first time the extent to which Iraqi pharmacy students and faculty use Facebook and university email for academic communications, and to examine factors influencing utilization within the framework of the Technology Acceptance Model (TAM). Methods. An electronic survey was administered to convenience samples of students and faculty of six Iraqi public schools and colleges of pharmacy in 2015. Results. Responses included 489 student and 128 faculty usable surveys. Both students and faculty use Facebook more than university email for academic communications. Less than a third of the faculty used university email. Students used Facebook for academic purposes twice as much as faculty. Conclusion. Absence of university email in Iraqi schools and colleges of pharmacy makes Facebook essential for faculty-student communications. The majority (71.1% to 82%) of respondents perceived that Facebook was easy to use. Three TAM variables (intention to use, attitude toward use and perceived usefulness) had significant positive associations with actual use of both Facebook messaging and university email.

  11. Exploring Electronic Communication Modes Between Iraqi Faculty and Students of Pharmacy Schools Using the Technology Acceptance Model

    Science.gov (United States)

    Al-Rekabi, Mohammed D.; Alsawad, Oday S.; Allela, Omer Q.B.; Carnahan, Ryan; Saaed, Hiwa; Naqishbandi, Alaadin; Kadhim, Dheyaa J.; Sorofman, Bernard

    2017-01-01

    Objective. To explore for the first time the extent to which Iraqi pharmacy students and faculty use Facebook and university email for academic communications, and to examine factors influencing utilization within the framework of the Technology Acceptance Model (TAM). Methods. An electronic survey was administered to convenience samples of students and faculty of six Iraqi public schools and colleges of pharmacy in 2015. Results. Responses included 489 student and 128 faculty usable surveys. Both students and faculty use Facebook more than university email for academic communications. Less than a third of the faculty used university email. Students used Facebook for academic purposes twice as much as faculty. Conclusion. Absence of university email in Iraqi schools and colleges of pharmacy makes Facebook essential for faculty-student communications. The majority (71.1% to 82%) of respondents perceived that Facebook was easy to use. Three TAM variables (intention to use, attitude toward use and perceived usefulness) had significant positive associations with actual use of both Facebook messaging and university email. PMID:28720917

  12. Chitosan to Connect Biology to Electronics: Fabricating the Bio-Device Interface and Communicating Across This Interface

    Directory of Open Access Journals (Sweden)

    Eunkyoung Kim

    2014-12-01

    Full Text Available Individually, advances in microelectronics and biology transformed the way we live our lives. However, there remain few examples in which biology and electronics have been interfaced to create synergistic capabilities. We believe there are two major challenges to the integration of biological components into microelectronic systems: (i assembly of the biological components at an electrode address, and (ii communication between the assembled biological components and the underlying electrode. Chitosan possesses a unique combination of properties to meet these challenges and serve as an effective bio-device interface material. For assembly, chitosan’s pH-responsive film-forming properties allow it to “recognize” electrode-imposed signals and respond by self-assembling as a stable hydrogel film through a cathodic electrodeposition mechanism. A separate anodic electrodeposition mechanism was recently reported and this also allows chitosan hydrogel films to be assembled at an electrode address. Protein-based biofunctionality can be conferred to electrodeposited films through a variety of physical, chemical and biological methods. For communication, we are investigating redox-active catechol-modified chitosan films as an interface to bridge redox-based communication between biology and an electrode. Despite significant progress over the last decade, many questions still remain which warrants even deeper study of chitosan’s structure, properties, and functions.

  13. Communication: Reduced density matrices in molecular systems: Grand-canonical electron states

    Energy Technology Data Exchange (ETDEWEB)

    Bochicchio, Roberto C., E-mail: rboc@df.uba.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA, CONICET, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Miranda-Quintana, Ramón A. [Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Zapata e G y Mazón, 10400 Havana (Cuba); Rial, Diego [Departamento de Matemática, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IMAS, CONICET, Ciudad Universitaria, 1428 Buenos Aires (Argentina)

    2013-11-21

    Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work.

  14. Communication: Reduced density matrices in molecular systems: Grand-canonical electron states

    Science.gov (United States)

    Bochicchio, Roberto C.; Miranda-Quintana, Ramón A.; Rial, Diego

    2013-11-01

    Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work.

  15. The Electronic Journal: A Review of Trends and Their Implications for Scholarly Communication.

    Science.gov (United States)

    Calabrese, Andrew M.

    The evolution of scholarly publishing is a good illustration of recent changes in technology. Many organizations are developing and operating electronic publishing systems that will change the way scholars, scientists, and technical professionals access information. Scholars obtain access to periodical literature in their fields through journal…

  16. The Role of Electronic Health Records in Structuring Nursing Handoff Communication and Maintaining Situation Awareness

    Science.gov (United States)

    Alghenaimi, Said

    2012-01-01

    In healthcare institutions, work must continue 24 hours a day, 7 days a week. A team of nurses is needed to provide around-the-clock patient care, and this process requires transfer of patient care responsibilities, a process known as a "handoff." The present study explored the role of electronic health records in structuring handoff…

  17. Communication: Coherences observed in vivo in photosynthetic bacteria using two-dimensional electronic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Dahlberg, Peter D. [Graduate Program in the Biophysical Sciences, Institute for Biophysical Dynamics, and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Norris, Graham J.; Wang, Cheng; Viswanathan, Subha; Singh, Ved P.; Engel, Gregory S., E-mail: gsengel@uchicago.edu [Department of Chemistry, Institute for Biophysical Dynamics, and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

    2015-09-14

    Energy transfer through large disordered antenna networks in photosynthetic organisms can occur with a quantum efficiency of nearly 100%. This energy transfer is facilitated by the electronic structure of the photosynthetic antennae as well as interactions between electronic states and the surrounding environment. Coherences in time-domain spectroscopy provide a fine probe of how a system interacts with its surroundings. In two-dimensional electronic spectroscopy, coherences can appear on both the ground and excited state surfaces revealing detailed information regarding electronic structure, system-bath coupling, energy transfer, and energetic coupling in complex chemical systems. Numerous studies have revealed coherences in isolated photosynthetic pigment-protein complexes, but these coherences have not been observed in vivo due to the small amplitude of these signals and the intense scatter from whole cells. Here, we present data acquired using ultrafast video-acquisition gradient-assisted photon echo spectroscopy to observe quantum beating signals from coherences in vivo. Experiments were conducted on isolated light harvesting complex II (LH2) from Rhodobacter sphaeroides, whole cells of R. sphaeroides, and whole cells of R. sphaeroides grown in 30% deuterated media. A vibronic coherence was observed following laser excitation at ambient temperature between the B850 and the B850{sup ∗} states of LH2 in each of the 3 samples with a lifetime of ∼40-60 fs.

  18. Vibrational Cooling in A Cold Ion Trap: Vibrationally Resolved Photoelectron Spectroscopy of Cold C60- Anions

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xue B.; Woo, Hin-koon; Wang, Lai S.

    2005-08-01

    We demonstrate vibrational cooling of anions via collisions with a background gas in an ion trap attached to a cryogenically controlled cold head (10 ? 400 K). Photoelectron spectra of vibrationally cold C60- anions, produced by electrospray ionization and cooled in the cold ion trap, have been obtained. Relative to spectra taken at room temperature, vibrational hot bands are completely eliminated, yielding well resolved vibrational structures and a more accurate electron affinity for neutral C60. The electron affinity of C60 is measured to be 2.683 ? 0.008 eV. The cold spectra reveal complicated vibrational structures for the transition to the C60 ground state due to the Jahn-Teller effect in the ground state of C60-. Vibrational excitations in the two Ag modes and eight Hg modes are observed, providing ideal data to assess the vibronic couplings in C60-.

  19. Circuit for Communication over DC Power Line Using High Temperature Electronics

    Science.gov (United States)

    Krasowski, Michael J. (Inventor); Prokop, Norman F. (Inventor)

    2014-01-01

    A high temperature communications circuit includes a power conductor for concurrently conducting electrical energy for powering circuit components and transmitting a modulated data signal, and a demodulator for demodulating the data signal and generating a serial bit stream based on the data signal. The demodulator includes an absolute value amplifier for conditionally inverting or conditionally passing a signal applied to the absolute value amplifier. The absolute value amplifier utilizes no diodes to control the conditional inversion or passing of the signal applied to the absolute value amplifier.

  20. Spectroscopy of Vibrational States in Diatomic Iodine Molecules

    Science.gov (United States)

    Mulholland, Mary; Harrill, Charles H.; Smith, R. Seth

    2015-04-01

    This project is focused on understanding the vibrational structure of iodine, which is a homonuclear diatomic molecule. A 20 mW, 532 nm cw diode laser was used to selectively excite neutral iodine molecules to a higher energy electronic state. By performing spectroscopy on the transitions from this state to a lower energy electronic state, the data only showed those vibrational bands which connect the two electronic states. Since a number of vibrational levels are populated in the higher energy electronic state, the transitions to all of the allowed vibrational levels in the lower energy electronic state provided sufficient data to determine the vibrational structures of both states. Emission spectra were collected with an Ocean Optics USB4000 Compact CCD Spectrometer. The spectrometer had a range of 500 - 770 nm with a resolution of approximately 0.5 nm and was sensitive enough to resolve the vibrational states in diatomic iodine molecules. The results were compared to a simple harmonic oscillator model.

  1. Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors.

    Science.gov (United States)

    Vanfleteren, Diederik; Van Neck, Dimitri; Bultinck, Patrick; Ayers, Paul W; Waroquier, Michel

    2010-12-21

    A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the electron density) is extended to atomic weight matrices. These are constructed to be orthogonal projection operators on atomic subspaces, which has significant advantages in the interpretation of the bond contributions. In close analogy to the iterative Hirshfeld procedure, self-consistency is built in at the level of atomic charges and occupancies. The method is applied to a test set of about 67 molecules, representing various types of chemical binding. A close correlation is observed between the atomic charges and the Hirshfeld-I atomic charges.

  2. Adrenaline: communication by electron emission. Effect of concentration and temperature. Product analysis.

    Science.gov (United States)

    Getoff, Nikola; Huber, C; Hartmann, J; Huber, J C; Quint, R M

    2010-08-01

    BACKGROUND: Based on the recent findings about the ability of sexual hormones to emit electrons (e(aq) (-)) and to act as electron mediator, it was of interest to investigate adrenaline as an important neurotransmitter. MATERIALS AND METHODS: Highest purity adrenaline (ADR) and chemicals were used for preparation of aqueous solutions (pH ~7.4). The excitation of ADR in singlet state was achieved by irradiation of airfree aqueous solution with monochromatic UV light at λ = 254 nm. The emitted "solvated electrons" (e(aq) (-)) were scavenged by chloroethanol, where the quantum yield of Cl(-) ions, Q(Cl(-))=Q(e(aq) (-)). ADR degradation and formation of photolytic products were followed by HPLC analysis. RESULTS AND CONCLUSION: It was found that Q(e(aq) (-)) values decrease with increasing ADR concentration: for 2.5×10(-5) mol/L ADR was determined as Q(e(aq) (-))=6×10(-3), whereas for 1×10(-3) mol/L ADR was found to be 0.9×10(-3). This is explained by formation of associates in ground state, which consume a part of emitted e(aq) (-). As a main photolytic product aminochrome was determined.

  3. Structural, electronic, topological and vibrational properties of a series of N-benzylamides derived from Maca (Lepidium meyenii) combining spectroscopic studies with ONION calculations

    Science.gov (United States)

    Chain, Fernando E.; Ladetto, María Florencia; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia

    2016-02-01

    In the present work, the structural, topological and vibrational properties of four members of the N-benzylamides series derived from Maca (Lepidium meyenii) whose names are, N-benzylpentadecanamide, N-benzylhexadecanamide, N-benzylheptadecanamide and N-benzyloctadecanamide, were studied combining the FTIR, FT-Raman and 1H and 13C-NMR spectroscopies with density functional theory (DFT) and ONION calculations. Furthermore, the N-benzylacetamide, N-benzylpropilamide and N-benzyl hexanamide derivatives were also studied in order to compare their properties with those computed for the four macamides. These seven N-benzylamides series have a common structure, C8H8NO-R, being R the side chain [-(CH2)n-CH3] with a variable n number of CH2 groups. Here, the atomic charges, molecular electrostatic potentials, stabilization energies, topological properties of those macamides were analyzed as a function of the number of C atoms of the side chain while the frontier orbitals were used to compute the gap energies and some descriptors in order to predict their reactivities and behaviors in function of the longitude of the side chain. Here, the force fields, the complete vibrational assignments and the corresponding force constants were only reported for N-benzylacetamide, N-benzyl hexanamide and N-benzylpentadecanamide due to the high number of vibration normal modes that present the remains macamides.

  4. Theory of vibration protection

    CERN Document Server

    Karnovsky, Igor A

    2016-01-01

    This text is an advancement of the theory of vibration protection of mechanical systems with lumped and distributed parameters. The book offers various concepts and methods of solving vibration protection problems, discusses the advantages and disadvantages of different methods, and the fields of their effective applications. Fundamental approaches of vibration protection, which are considered in this book, are the passive, parametric and optimal active vibration protection. The passive vibration protection is based on vibration isolation, vibration damping and dynamic absorbers. Parametric vibration protection theory is based on the Shchipanov-Luzin invariance principle. Optimal active vibration protection theory is based on the Pontryagin principle and the Krein moment method. The book also contains special topics such as suppression of vibrations at the source of their occurrence and the harmful influence of vibrations on humans. Numerous examples, which illustrate the theoretical ideas of each chapter, ar...

  5. Provider interaction with the electronic health record: the effects on patient-centered communication in medical encounters.

    Science.gov (United States)

    Street, Richard L; Liu, Lin; Farber, Neil J; Chen, Yunan; Calvitti, Alan; Zuest, Danielle; Gabuzda, Mark T; Bell, Kristin; Gray, Barbara; Rick, Steven; Ashfaq, Shazia; Agha, Zia

    2014-09-01

    The computer with the electronic health record (EHR) is an additional 'interactant' in the medical consultation, as clinicians must simultaneously or in alternation engage patient and computer to provide medical care. Few studies have examined how clinicians' EHR workflow (e.g., gaze, keyboard activity, and silence) influences the quality of their communication, the patient's involvement in the encounter, and conversational control of the visit. Twenty-three primary care providers (PCPs) from USA Veterans Administration (VA) primary care clinics participated in the study. Up to 6 patients per PCP were recruited. The proportion of time PCPs spent gazing at the computer was captured in real time via video-recording. Mouse click/scrolling activity was captured through Morae, a usability software that logs mouse clicks and scrolling activity. Conversational silence was coded as the proportion of time in the visit when PCP and patient were not talking. After the visit, patients completed patient satisfaction measures. Trained coders independently viewed videos of the interactions and rated the degree to which PCPs were patient-centered (informative, supportive, partnering) and patients were involved in the consultation. Conversational control was measured as the proportion of time the PCP held the floor compared to the patient. The final sample included 125 consultations. PCPs who spent more time in the consultation gazing at the computer and whose visits had more conversational silence were rated lower in patient-centeredness. PCPs controlled more of the talk time in the visits that also had longer periods of mutual silence. PCPs were rated as having less effective communication when they spent more time looking at the computer and when there was more periods of silence in the consultation. Because PCPs increasingly are using the EHR in their consultations, more research is needed to determine effective ways that they can verbally engage patients while simultaneously

  6. Provider interaction with the electronic health record: The effects on patient-centered communication in medical encounters

    Science.gov (United States)

    Street, Richard L.; Liu, Lin; Farber, Neil J.; Chen, Yunan; Calvitti, Alan; Zuest, Danielle; Gabuzda, Mark T.; Bell, Kristin; Gray, Barbara; Rick, Steven; Ashfaq, Shazia; Agha, Zia

    2015-01-01

    Objective The computer with the electronic health record (EHR) is an additional ‘interactant’ in the medical consultation, as clinicians must simultaneously or in alternation engage patient and computer to provide medical care. Few studies have examined how clinicians' EHR workflow (e.g., gaze, keyboard activity, and silence) influences the quality of their communication, the patient's involvement in the encounter, and conversational control of the visit. Methods Twenty-three primary care providers (PCPs) from USA Veterans Administration (VA) primary care clinics participated in the study. Up to 6 patients per PCP were recruited. The proportion of time PCPs spent gazing at the computer was captured in real time via video-recording. Mouse click/scrolling activity was captured through Morae, a usability software that logs mouse clicks and scrolling activity. Conversational silence was coded as the proportion of time in the visit when PCP and patient were not talking. After the visit, patients completed patient satisfaction measures. Trained coders independently viewed videos of the interactions and rated the degree to which PCPs were patient-centered (informative, supportive, partnering) and patients were involved in the consultation. Conversational control was measured as the proportion of time the PCP held the floor compared to the patient. Results The final sample included 125 consultations. PCPs who spent more time in the consultation gazing at the computer and whose visits had more conversational silence were rated lower inpatient-centeredness. PCPs controlled more of the talk time in the visits that also had longer periods of mutual silence. Conclusions PCPs were rated as having less effective communication when they spent more time looking at the computer and when there was more periods of silence in the consultation. Because PCPs increasingly are using the EHR in their consultations, more research is needed to determine effective ways that they can

  7. Short communication: Automatic detection of social competition using an electronic feeding system.

    Science.gov (United States)

    Huzzey, J M; Weary, D M; Tiau, B Y F; von Keyserlingk, M A G

    2014-05-01

    The objective of this study was to determine if data derived from a system that electronically monitors feeding behavior could be used to identify competitive interactions of dairy cows at the feed bunk. A short interval between successive feeding events of 2 cows at 1 feed bin was predicted to be associated with a competitive replacement: when one cow displaced a feeding cow and then took her position at the bin. To identify the interval between feeding events that best predicted these replacement events, the feeding activity of 5 Holstein dairy cows was monitored using an electronic feeding system and video recordings. The number of times a cow was replaced at the feed bunk over 3 consecutive 24-h periods was determined using video analysis and these events were paired with the corresponding feeding events recorded by an electronic feeding system (Roughage Intake Control system; Insentec B.V., Marknesse, the Netherlands). A pooled analysis of all 5 cows showed that the optimal interval for predicting replacements at the feed bunk was 26s (sensitivity=86% and specificity=82%); this interval was termed the replacement criterion. This criterion was then applied to feeding data from a sample of 24 independent Holstein dairy cows, each observed for 3d during the week following calving. Video had previously been used to measure the number of times each cow was an actor and reactor of a displacement (when one cow displaced a feeding cow but did not necessarily take her position at the bin). Despite the differences in measures, the number of replacements (as estimated by our algorithm) was positively correlated with the number of displacements [as measured using video; correlation coefficient (r)=0.63 as actor, r=0.69 as reactor]. Estimates of an index of success in competitive interactions (number of times actor/number of times actor = number of times reactor) generated using the 2 methods were highly correlated (r=0.94). These results suggest that competitive behavior

  8. Communication: new insight into electronic shells of metal clusters: analogues of simple molecules.

    Science.gov (United States)

    Cheng, Longjiu; Yang, Jinlong

    2013-04-14

    A new concept of super valence bond is proposed, of which superatoms can share both valence pairs and nuclei for shell closure thus forming delocalized super bonding. Using Li clusters as a test case, we theoretically find that metal clusters can mimic the behavior of simple molecules in electronic shells. It is found that Li14, Li10, and Li8 clusters are analogues of F2, N2, and CH4 molecules, respectively, in molecular orbital diagrams and bonding patterns. This new concept shows new insights in understanding the stability of clusters and designing the cluster-assembling materials.

  9. How physician electronic health record screen sharing affects patient and doctor non-verbal communication in primary care.

    Science.gov (United States)

    Asan, Onur; Young, Henry N; Chewning, Betty; Montague, Enid

    2015-03-01

    Use of electronic health records (EHRs) in primary-care exam rooms changes the dynamics of patient-physician interaction. This study examines and compares doctor-patient non-verbal communication (eye-gaze patterns) during primary care encounters for three different screen/information sharing groups: (1) active information sharing, (2) passive information sharing, and (3) technology withdrawal. Researchers video recorded 100 primary-care visits and coded the direction and duration of doctor and patient gaze. Descriptive statistics compared the length of gaze patterns as a percentage of visit length. Lag sequential analysis determined whether physician eye-gaze influenced patient eye gaze, and vice versa, and examined variations across groups. Significant differences were found in duration of gaze across groups. Lag sequential analysis found significant associations between several gaze patterns. Some, such as DGP-PGD ("doctor gaze patient" followed by "patient gaze doctor") were significant for all groups. Others, such DGT-PGU ("doctor gaze technology" followed by "patient gaze unknown") were unique to one group. Some technology use styles (active information sharing) seem to create more patient engagement, while others (passive information sharing) lead to patient disengagement. Doctors can engage patients in communication by using EHRs in the visits. EHR training and design should facilitate this. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

  10. Securing electronic medical record in Near Field Communication using Advanced Encryption Standard (AES).

    Science.gov (United States)

    Renardi, Mikhael Bagus; Basjaruddin, Noor Cholis; Rakhman, Edi

    2017-12-29

    Doctors usually requires patients' medical records before medical examinations. Nevertheless, obtaining such records may take time. Hence, Near Field Communication (NFC) could be used to store and send medical records between doctors and patients. Another issue is that there could be a threat such as, Man In The Middle Attack and eavesdropping, thus, a security method is required to secure the data. Furthermore, the information regarding the key and initialisation vector in NFC cannot be sent using one data package, hence, the data transmission should be done several times. Therefore, the initialisation vector that changed in each transmission is implemented, and the key utilised is based on the component agreed by both parties. This study aims at applying the cryptography process that does disturb and hinder the speed of data transmission. The result demonstrated that the data transmitted could be secured and the encryption process did not hinder data exchange. Also, different number of characters in plaintexts required different amount of time for encryption and decryption. It could be affected by the specifications of the devices used and the processes happening in the devices.

  11. Communication: Master equations for electron transport: The limits of the Markovian limit.

    Science.gov (United States)

    Elenewski, Justin E; Gruss, Daniel; Zwolak, Michael

    2017-10-21

    Master equations are increasingly popular for the simulation of time-dependent electronic transport in nanoscale devices. Several recent Markovian approaches use "extended reservoirs"-explicit degrees of freedom associated with the electrodes-distinguishing them from many previous classes of master equations. Starting from a Lindblad equation, we develop a common foundation for these approaches. Due to the incorporation of explicit electrode states, these methods do not require a large bias or even "true Markovianity" of the reservoirs. Nonetheless, their predictions are only physically relevant when the Markovian relaxation is weaker than the thermal broadening and when the extended reservoirs are "sufficiently large," in a sense that we quantify. These considerations hold despite complete positivity and respect for Pauli exclusion at any relaxation strength.

  12. Molecular structure, natural bond analysis, vibrational, and electronic spectra of aspartateguanidoacetatenickel(II), [Ni(Asp)(GAA)]·H2O: DFT quantum mechanical calculations

    Science.gov (United States)

    Ramos, J. M.; de M. Cruz, M. T.; Costa, A. C., Jr.; Ondar, G. F.; Ferreira, Glaucio B.; Raniero, L.; Martin, A. A.; Versiane, O.; Téllez Soto, C. A.

    2012-11-01

    The aspartateguanidoacetatenickel (II) complex, [Ni(Asp)(GAA)], was synthesized and structural analysis was performed by means of the experimental methods: determination of the C, H, N and O contents, thermogravimetry, infrared and Raman spectroscopy. DFT:B3LYP/6-311G(d, p) calculations have been performed giving optimized structure and harmonic vibrational wavenumbers. Second derivative of the FT-infrared, FT-Raman and Surface Raman Enhanced Scattering (SERS) spectra, and band deconvolution analysis were also performed. Features of the FT-infrared, FT-Raman and SERS confirmed theoretical structure prediction. Full assignment of the vibrational spectrum was also supported by a carefully analysis of the distorted geometries generated by the normal modes. The Natural Bond Orbital analysis (NBO) was also carried out as a way to study the Ni (II) hybridization leading to the pseudo planar geometry of the framework, and the extension of the atomic N and O hybrid orbital of the different amino acids in the bond formation. Bands of charge transfer and d-d transitions were assigned in the UV-Vis spectrum.

  13. Complexation and Electronic Communication between Corannulene-Based Buckybowls and a Curved Truxene-TTF Donor.

    Science.gov (United States)

    Gallego, María; Calbo, Joaquín; Krick Calderon, Rafael M; Pla, Paula; Hsieh, Ya-Chu; Pérez, Emilio M; Wu, Yao-Ting; Ortí, Enrique; Guldi, Dirk M; Martín, Nazario

    2017-03-13

    The association behavior of an electron-donating, bowl-shaped, truxene-based tetrathiafulvalene (truxTTF) with two corannulene-based fullerene fragments, C32 H12 and C38 H14 , is investigated in several solvents. Formation of 1:1 complexes is followed by absorption titrations and complemented by density functional theory (DFT) calculations. The binding constants are in the range log Ka =2.9-3.5. DFT calculations reveal that the most stable arrangement is the conformation in which the 1,3-dithiole ring of truxTTF is placed inside the concave cavity of the corannulene derivative. This arrangement is confirmed experimentally by NMR measurements, and implies that a combination of π-π and CH-π interactions is the driving force for association. Time-dependent DFT calculations reproduce the experimental UV/Vis titrations and provide a detailed understanding of the spectral changes observed. Femtosecond transient absorption studies reveal the processes occurring after photoexcitation of either C32 H12 or C38 H14 and their supramolecular associates with truxTTF. In the case of truxTTF⋅C38 H14 , photoexcitation yields the charge-separated state truxTTF(.+) ⋅C38 H14(.-) with a lifetime of approximately 160 ps. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Face-to-face and electronic communications in maintaining social networks : the influence of geographical and relational distance and of information content

    NARCIS (Netherlands)

    Tillema, Taede; Dijst, Martin; Schwanen, Tim

    Using data collected among 742 respondents, this article aims at gaining greater insight into (i) the interaction between face-to-face (F2F) and electronic contacts, (ii) the influence of information content and relational distance on the communication mode/service choice and (iii) the influence of

  15. The Role of the Electronic Portfolio in Enhancing Information and Communication Technology and English Language Skills: The Voices of Six Malaysian Undergraduates

    Science.gov (United States)

    Thang, Siew Ming; Lee, Yit Sim; Zulkifli, Nurul Farhana

    2012-01-01

    This study investigated the effects of the construction and development of electronic portfolios (e-portfolios) on a small user population at a public university in Malaysia. The study was based on a three-month Information and Communication Technology (ICT) and language learning course offered to the undergraduates of the university. One of the…

  16. Direct Probing of Photoinduced Electron Transfer in a Self-Assembled Biomimetic [2Fe2S]-Hydrogenase Complex Using Ultrafast Vibrational Spectroscopy

    NARCIS (Netherlands)

    Li, P.; Amirjalayer, S.; Hartl, F.; Lutz, M.; de Bruin, B.; Becker, R.; Woutersen, S.; Reek, J.N.H.

    2014-01-01

    Photoinduced electron transfer in a supramolecular ZnTPP·Fe2S2 complex is investigated using femtosecond infrared spectroscopy, infrared spectro-electrochemistry, and DFT calculations. We find that the electron density is delocalized over the diiron core and the naphthalimide ligand, which explains

  17. The photodissociation and reaction dynamics of vibrationally excited molecules

    Energy Technology Data Exchange (ETDEWEB)

    Crim, F.F. [Univ. of Wisconsin, Madison (United States)

    1993-12-01

    This research determines the nature of highly vibrationally excited molecules, their unimolecular reactions, and their photodissociation dynamics. The goal is to characterize vibrationally excited molecules and to exploit that understanding to discover and control their chemical pathways. Most recently the author has used a combination of vibrational overtone excitation and laser induced fluorescence both to characterize vibrationally excited molecules and to study their photodissociation dynamics. The author has also begun laser induced grating spectroscopy experiments designed to obtain the electronic absorption spectra of highly vibrationally excited molecules.

  18. Smart Sensor for Analyzing Train Vibration in WCR Zone

    Directory of Open Access Journals (Sweden)

    Alka DUBEY

    2009-09-01

    Full Text Available In the present paper a smart vibration sensor is developed for railway electric engine WAP-7. Which is a self-sensation device equipped with recording and wireless communication interface. One programmed microcontroller 89C52 is used, which record vibration of trains with real time into memory. There is certain limit of vibrations, which is acceptable by track. Beyond this limit track can be damaged and may result major casualty. Smart sensor indicate the level of current vibration with its ideal value for prevention of excessive vibration it starts buzz ring. The work is highly applicable to the high speed trains. The high level vibration cause serious accidents due to the vibration.

  19. International trends in electronic media communication among 11- to 15-year-olds in 30 countries from 2002 to 2010: association with ease of communication with friends of the opposite sex.

    Science.gov (United States)

    Boniel-Nissim, Meyran; Lenzi, Michela; Zsiros, Emese; de Matos, Margarida Gaspar; Gommans, Rob; Harel-Fisch, Yossi; Djalovski, Amir; van der Sluijs, Winfried

    2015-04-01

    Electronic media has become a central part of the lives of adolescents. Therefore, this study examines trends in adolescent electronic media communication (EMC) and its relationship with ease of communication with friends of the opposite sex, from 2002 to 10 in 30 European and North American regions. Data from the HBSC study were collected using self-report questionnaires from 11-, 13- and 15-year-old participants (N = 404 523). EMC use has grown over the years in most of these regions and increases with age. Even though Internet usage is often blamed for its negative effects on teenagers' social interactions in the physical world, in this study EMC was found to predict ease of communication with friends. Especially, the more they use EMC, the easier they find it to talk with friends of the opposite sex. Although these findings suggest that EMC reinforces communication, the interaction between year (2002-2006-2010) and EMC usage was not significant. This finding contradicts research that suggests that EMC contributes to loneliness and isolation, and supports other studies that present electronic media as a powerful tool for helping to connect people. © The Author 2015. Published by Oxford University Press on behalf of the European Public Health Association. All rights reserved.

  20. Enumeration of non-communicable disease in rural South Africa by electronic data linkage and capture-recapture techniques.

    Science.gov (United States)

    Gill, G V; Scott, B; Beeching, N J; Wilkinson, D; Ismail, A A

    2001-06-01

    Non-communicable diseases (NCDs) are becoming increasingly common and important in developing countries, yet their enumeration is problematic. We have attempted to enumerate NCD patients in a rural district of KwazuluNatal, South Africa, using the techniques of electronic data linkage and capture-recapture (CR). We examined four major NCDs (hypertension, diabetes, asthma and epilepsy). Basic patient details were recorded onto EpiInfo software over a 6-week period, from the main hospital clinic at Hlabisa, as well as the 10 outlying peripheral health clinics. Using electronic data linkage of lists from the main hospital, the peripheral clinics, and repeat prescription cards, a district NCD register was produced of 2455 patients. The mean age was 51 +/- 16 years (1 SD) and 76% were female. Of the total NCD patients, 62% had hypertension (age 57 +/- 12 years, 82% female), 16% epilepsy (age 35 +/- 17 years, 49% female), 13% asthma (age 45 +/- 19 years, 60% female) and 12% diabetes (age 54 +/- 13 years, 61% female). Estimated population crude prevalence rates for known NCD cases on the register were 7.4% for hypertension, epilepsy 0.2%, asthma 0.2% and diabetes 0.2%. We also attempted a CR analysis to assess completeness of data, by comparing overlap between patients attending peripheral clinics, and the central Hlabisa Hospital clinic. Matching by name, age, and diagnosis proved feasible, but there was little overlap, and CR calculations were invalid because of the relative independence of sources. We conclude that NCDs are common in rural Africa, and that a simple NCD district register is a potentially feasible and inexpensive option. Capture-recapture analysis is feasible, but requires suitable lists with acceptable overlap of patients.

  1. Review of magnetostrictive vibration energy harvesters

    Science.gov (United States)

    Deng, Zhangxian; Dapino, Marcelo J.

    2017-10-01

    The field of energy harvesting has grown concurrently with the rapid development of portable and wireless electronics in which reliable and long-lasting power sources are required. Electrochemical batteries have a limited lifespan and require periodic recharging. In contrast, vibration energy harvesters can supply uninterrupted power by scavenging useful electrical energy from ambient structural vibrations. This article reviews the current state of vibration energy harvesters based on magnetostrictive materials, especially Terfenol-D and Galfenol. Existing magnetostrictive harvester designs are compared in terms of various performance metrics. Advanced techniques that can reduce device size and improve performance are presented. Models for magnetostrictive devices are summarized to guide future harvester designs.

  2. Laserlike Vibrational Instability in Rectifying Molecular Conductors

    DEFF Research Database (Denmark)

    Lu, Jing Tao; Hedegård, Per; Brandbyge, Mads

    2011-01-01

    We study the damping of molecular vibrations due to electron-hole pair excitations in donor-acceptor (D-A) type molecular rectifiers. At finite voltage additional nonequilibrium electron-hole pair excitations involving both electrodes become possible, and contribute to the stimulated emission and...

  3. Zero-point vibrational effects on optical rotation

    DEFF Research Database (Denmark)

    Ruud, K.; Taylor, P.R.; Åstrand, P.-O.

    2001-01-01

    We investigate the effects of molecular vibrations on the optical rotation in two chiral molecules, methyloxirane and trans-2,3-dimethylthiirane. It is shown that the magnitude of zero-point vibrational corrections increases as the electronic contribution to the optical rotation increases....... Vibrational effects thus appear to be important for an overall estimate of the molecular optical rotation, amounting to about 20-30% of the electronic counterpart. We also investigate the special case of chirality introduced in a molecule through isotopic substitution. In this case, the zero-point vibrational...

  4. Anatomy of an Exciton : Vibrational Distortion and Exciton Coherence in H- and J-Aggregates

    NARCIS (Netherlands)

    Tempelaar, Roel; Stradomska, Anna; Knoester, Jasper; Spano, Frank C.

    2013-01-01

    In organic materials, coupling of electronic excitations to vibrational degrees of freedom results in polaronic excited states. Through numerical calculations, we demonstrate that the vibrational distortion field accompanying such a polaron scales as the product of the excitonic interaction field

  5. Tunable Passive Vibration Suppressor

    Science.gov (United States)

    Boechler, Nicholas (Inventor); Dillon, Robert Peter (Inventor); Daraio, Chiara (Inventor); Davis, Gregory L. (Inventor); Shapiro, Andrew A. (Inventor); Borgonia, John Paul C. (Inventor); Kahn, Daniel Louis (Inventor)

    2016-01-01

    An apparatus and method for vibration suppression using a granular particle chain. The granular particle chain is statically compressed and the end particles of the chain are attached to a payload and vibration source. The properties of the granular particles along with the amount of static compression are chosen to provide desired filtering of vibrations.

  6. Vibrations and Eigenvalues

    Indian Academy of Sciences (India)

    We make music by causing strings, membranes, or air columns to vibrate. Engineers design safe structures by control- ling vibrations. I will describe to you a very simple vibrating system and the mathematics needed to analyse it. The ideas were born in the work of Joseph-Louis Lagrange (1736–1813), and I begin by quot-.

  7. First principles and DFT supported investigations on vibrational spectra and electronic structure of 2-((phenylamino)methyl)isoindoline-1,3-dione--an antioxidant active Mannich base.

    Science.gov (United States)

    Boobalan, Maria susai; Amaladasan, M; Ramalingam, S; Tamilvendan, D; Venkatesa Prabhu, G; Bououdina, M

    2015-02-25

    The 2-((phenylamino)methyl)isoindoline-1,3-dione (PID) is a synthesized Mannich base which has significant antioxidant activity and biological importance. Quantum mechanical calculations on energy, geometry and vibrational wavenumber of PID were computed using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-31+G/6-311++G(d,p) basis sets. Optimized geometrical parameters obtained by HF and DFT calculations were indicatively agreement with experimental crystal geometry. The experimental FT-Raman and FT-IR spectra of PID has been recorded and analyzed by comparing with simulated spectra. The (1)H and (13)C NMR spectra of title molecule records the chemical shift resulted from shielding and deshielding effects. Natural bond orbital (NBO) analysis has been carried out to calculate various intramolecular interactions that are accountable for the stabilization of this Mannich base. The predicted HOMO-LUMO gap offers interesting information on intramolecular charge transfer and reactivity of the molecular system. Molecular electrostatic potential (MEP) imprint visualize the reactive sites in PID, which is also supported by Mulliken, ESP, Hirshfeld and NBO charges. Thermodynamic properties of PID at various temperatures have been calculated at B3LYP/6-311++G(d,p) in gas phase and the correlations between standard entropies (S), internal energy (E or U) and standard heat capacity (C) with different temperatures. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. First principles and DFT supported investigations on vibrational spectra and electronic structure of 2-((phenylamino)methyl)isoindoline-1,3-dione - An antioxidant active Mannich base

    Science.gov (United States)

    Boobalan, Maria susai; Amaladasan, M.; Ramalingam, S.; Tamilvendan, D.; Venkatesa Prabhu, G.; Bououdina, M.

    2015-02-01

    The 2-((phenylamino)methyl)isoindoline-1,3-dione (PID) is a synthesized Mannich base which has significant antioxidant activity and biological importance. Quantum mechanical calculations on energy, geometry and vibrational wavenumber of PID were computed using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-31+G/6-311++G(d,p) basis sets. Optimized geometrical parameters obtained by HF and DFT calculations were indicatively agreement with experimental crystal geometry. The experimental FT-Raman and FT-IR spectra of PID has been recorded and analyzed by comparing with simulated spectra. The 1H and 13C NMR spectra of title molecule records the chemical shift resulted from shielding and deshielding effects. Natural bond orbital (NBO) analysis has been carried out to calculate various intramolecular interactions that are accountable for the stabilization of this Mannich base. The predicted HOMO-LUMO gap offers interesting information on intramolecular charge transfer and reactivity of the molecular system. Molecular electrostatic potential (MEP) imprint visualize the reactive sites in PID, which is also supported by Mulliken, ESP, Hirshfeld and NBO charges. Thermodynamic properties of PID at various temperatures have been calculated at B3LYP/6-311++G(d,p) in gas phase and the correlations between standard entropies (S), internal energy (E or U) and standard heat capacity (C) with different temperatures.

  9. Experimental and Theoretical Studies of the Vibrational and Electronic Properties of (2E-2-[3-(1H-imidazol-1-yl-1-phenyl-propylidene]-N-phenylhydrazinecarboxamide: An Anticonvulsant Agent

    Directory of Open Access Journals (Sweden)

    Munusamy Govindarajan

    2015-10-01

    Full Text Available In the current investigation, the molecular structure of the anticonvulsant agent (2E-2-[3-(1H-imidazol-1-yl-1-phenylpropylidene]-N-phenylhydrazinecarboxamide ((2E-HIPC was theoretically modelled using ab initio Hartree-Fock (HF and density functional theory (DFT/B3LYP calculations. The Fourier transform (FT infrared and FT-Raman spectra of (2E-HIPC were also recorded, and the observed bands were assigned to the vibrational normal modes. The main functional groups were identified via vibrational analysis, and their absorption bands were assigned. A comparative analysis was performed for the computed and experimental results. Subtle differences were observed between the calculated and experimental UV-Vis spectra. Time-dependent density functional theory (TD-DFT excitation energies were calculated for five excited electronic states. The calculations were applied to simulate the spectra of (2E-HIPC, and these simulated spectra exhibited excellent agreement with the experimental spectra. The DFT/B3LYP/6-311++G(d,p method, after scaling, exhibited better agreement with the experimental values than the results obtained by the HF method. The energy, oscillator strength, and wavelength computed by TD-DFT (IEFPCM are consistent with the experimental results. The molecular electrostatic potential (MEP and frontier molecular orbitals (HOMO-LUMO were also determined to enable prediction of the structural changes and reactive sites. Mulliken population charges of the title molecule were also calculated in the gas phase. The NMR chemical shifts (13C and 1H were calculated using the gauge-including atomic orbital method and the B3LYP/6-311++G(d,p approach and were compared with the experimental values.

  10. Quantum Chemical Study of the Fe(III)-Desferrioxamine B Siderophore Complex-Electronic Structure, Vibrational Frequencies, and Equilibrium Fe-Isotope Fractionation

    Science.gov (United States)

    2008-09-19

    metal (mostly 4s and 3d in Fe and 3s and 3p in Al). The 6 d-electrons for Fe(III) is in agree- ment with experimental evidence for ligand-to-metal...for the lanthanides . J. Chem. Phys. 98, 5555–5565. Dennington, II, R., Keith T., Millam J., Eppinnett K., Hovell W. L. and Gilliland R. (2003

  11. Vibration analysis of cryocoolers

    Science.gov (United States)

    Tomaru, Takayuki; Suzuki, Toshikazu; Haruyama, Tomiyoshi; Shintomi, Takakazu; Yamamoto, Akira; Koyama, Tomohiro; Li, Rui

    2004-05-01

    The vibrations of Gifford-McMahon (GM) and pulse-tube (PT) cryocoolers were measured and analyzed. The vibrations of the cold-stage and cold-head were measured separately to investigate their vibration mechanisms. The measurements were performed while maintaining the thermal conditions of the cryocoolers at a steady state. We found that the vibration of the cold-head for the 4 K PT cryocooler was two orders of magnitude smaller than that of the 4 K GM cryocooler. On the other hand, the vibration of the cold-stages for both cryocoolers was of the same order of magnitude. From a spectral analysis of the vibrations and a simulation, we concluded that the vibration of the cold-stage is caused by an elastic deformation of the pulse tubes (or cylinders) due to the pressure oscillation of the working gas.

  12. Vibration analysis of cryocoolers

    Energy Technology Data Exchange (ETDEWEB)

    Tomaru, Takayuki; Suzuki, Toshikazu; Haruyama, Tomiyoshi; Shintomi, Takakazu; Yamamoto, Akira [High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki (Japan); Koyama, Tomohiro; Rui Li [Sumitomo Heavy Industries Ltd., Tokyo (Japan)

    2004-05-01

    The vibrations of Gifford-McMahon (GM) and pulse-tube (PT) cryocoolers were measured and analyzed. The vibrations of the cold-stage and cold-head were measured separately to investigate their vibration mechanisms. The measurements were performed while maintaining the thermal conditions of the cryocoolers at a steady state. We found that the vibration of the cold-head for the 4 K PT cryocooler was two orders of magnitude smaller than that of the 4 K GM cryocooler. On the other hand, the vibration of the cold-stages for both cryocoolers was of the same order of magnitude. From a spectral analysis of the vibrations and a simulation, we concluded that the vibration of the cold-stage is caused by an elastic deformation of the pulse tubes (or cylinders) due to the pressure oscillation of the working gas. (Author)

  13. Vibration of hydraulic machinery

    CERN Document Server

    Wu, Yulin; Liu, Shuhong; Dou, Hua-Shu; Qian, Zhongdong

    2013-01-01

    Vibration of Hydraulic Machinery deals with the vibration problem which has significant influence on the safety and reliable operation of hydraulic machinery. It provides new achievements and the latest developments in these areas, even in the basic areas of this subject. The present book covers the fundamentals of mechanical vibration and rotordynamics as well as their main numerical models and analysis methods for the vibration prediction. The mechanical and hydraulic excitations to the vibration are analyzed, and the pressure fluctuations induced by the unsteady turbulent flow is predicted in order to obtain the unsteady loads. This book also discusses the loads, constraint conditions and the elastic and damping characters of the mechanical system, the structure dynamic analysis, the rotor dynamic analysis and the system instability of hydraulic machines, including the illustration of monitoring system for the instability and the vibration in hydraulic units. All the problems are necessary for vibration pr...

  14. Same organization, same electronic health records (EHRs) system, different use: exploring the linkage between practice member communication patterns and EHR use patterns in an ambulatory care setting.

    Science.gov (United States)

    Lanham, Holly Jordan; Leykum, Luci K; McDaniel, Reuben R

    2012-01-01

    Despite efforts made by ambulatory care organizations to standardize the use of electronic health records (EHRs), practices often incorporate these systems into their work differently from each other. One potential factor contributing to these differences is within-practice communication patterns. The authors explore the linkage between within-practice communication patterns and practice-level EHR use patterns. Qualitative study of six practices operating within the same multi-specialty ambulatory care organization using the same EHR system. Semistructured interviews and direct observation were conducted with all physicians, nurses, medical assistants, practice managers, and non-clinical staff from each practice. An existing model of practice relationships was used to analyze communication patterns within the practices. Practice-level EHR use was defined and analyzed as the ways in which a practice uses an EHR as a collective or a group-including the degree of feature use, level of EHR-enabled communication, and frequency that EHR use changes in a practice. Interview and observation data were analyzed for themes. Based on these themes, within-practice communication patterns were categorized as fragmented or cohesive, and practice-level EHR use patterns were categorized as heterogeneous or homogeneous. Practices where EHR use was uniformly high across all users were further categorized as having standardized EHR use. Communication patterns and EHR use patterns were compared across the six practices. Within-practice communication patterns were associated with practice-level EHR use patterns. In practices where communication patterns were fragmented, EHR use was heterogeneous. In practices where communication patterns were cohesive, EHR use was homogeneous. Additional analysis revealed that practices that had achieved standardized EHR use (uniformly high EHR use across all users) exhibited high levels of mindfulness and respectful interaction, whereas practices that

  15. Same organization, same electronic health records (EHRs) system, different use: exploring the linkage between practice member communication patterns and EHR use patterns in an ambulatory care setting

    Science.gov (United States)

    Leykum, Luci K; McDaniel, Reuben R

    2011-01-01

    Objective Despite efforts made by ambulatory care organizations to standardize the use of electronic health records (EHRs), practices often incorporate these systems into their work differently from each other. One potential factor contributing to these differences is within-practice communication patterns. The authors explore the linkage between within-practice communication patterns and practice-level EHR use patterns. Design Qualitative study of six practices operating within the same multi-specialty ambulatory care organization using the same EHR system. Semistructured interviews and direct observation were conducted with all physicians, nurses, medical assistants, practice managers, and non-clinical staff from each practice. Measurements An existing model of practice relationships was used to analyze communication patterns within the practices. Practice-level EHR use was defined and analyzed as the ways in which a practice uses an EHR as a collective or a group—including the degree of feature use, level of EHR-enabled communication, and frequency that EHR use changes in a practice. Interview and observation data were analyzed for themes. Based on these themes, within-practice communication patterns were categorized as fragmented or cohesive, and practice-level EHR use patterns were categorized as heterogeneous or homogeneous. Practices where EHR use was uniformly high across all users were further categorized as having standardized EHR use. Communication patterns and EHR use patterns were compared across the six practices. Results Within-practice communication patterns were associated with practice-level EHR use patterns. In practices where communication patterns were fragmented, EHR use was heterogeneous. In practices where communication patterns were cohesive, EHR use was homogeneous. Additional analysis revealed that practices that had achieved standardized EHR use (uniformly high EHR use across all users) exhibited high levels of mindfulness and

  16. Sunlight-Initiated Photochemistry: Excited Vibrational States of Atmospheric Chromophores

    OpenAIRE

    Veronica Vaida; Karl J. Feierabend; Nabilah Rontu; Kaito Takahashi

    2008-01-01

    Atmospheric chemical reactions are often initiated by ultraviolet (UV) solar radiation since absorption in that wavelength range coincides to typical chemical bond energies. In this review, we present an alternative process by which chemical reactions occur with the excitation of vibrational levels in the ground electronic state by red solar photons. We focus on the O–H vibrational manifold which can be an atmospheric chromophore for driving vibrationally mediated overtone-induced chemical re...

  17. Piezoelectric energy harvesting from broadband random vibrations

    Science.gov (United States)

    Adhikari, S.; Friswell, M. I.; Inman, D. J.

    2009-11-01

    Energy harvesting for the purpose of powering low power electronic sensor systems has received explosive attention in the last few years. Most works using deterministic approaches focusing on using the piezoelectric effect to harvest ambient vibration energy have concentrated on cantilever beams at resonance using harmonic excitation. Here, using a stochastic approach, we focus on using a stack configuration and harvesting broadband vibration energy, a more practically available ambient source. It is assumed that the ambient base excitation is stationary Gaussian white noise, which has a constant power-spectral density across the frequency range considered. The mean power acquired from a piezoelectric vibration-based energy harvester subjected to random base excitation is derived using the theory of random vibrations. Two cases, namely the harvesting circuit with and without an inductor, have been considered. Exact closed-form expressions involving non-dimensional parameters of the electromechanical system have been given and illustrated using numerical examples.

  18. Electronic Government and Electronic Participation

    NARCIS (Netherlands)

    Tambouris, E.; Scholl, H.J.; Janssen, M.F.W.H.A.; Wimmer, M.A.; Tarabanis, K.; Gascó, M.; Klievink, A.J.; Lindgren, I.; Milano, M.; Panagiotopoulos, P.; Pardo, T.A.; Parycek, P.; Sæbø, O.

    2015-01-01

    Electronic government and electronic participation continue to transform the public sector and society worldwide and are constantly being transformed themselves by emerging information and communication technologies. This book presents papers from the 14th International Federation for Information

  19. Electronic Government and Electronic Participation

    NARCIS (Netherlands)

    Tambouris, E; Scholl, H.J.; Janssen, M.F.W.H.A.; Wimmer, M.A.; Tarabanis, K; Gascó, M; Klievink, A.J.; Lindgren, I; Milano, M; Panagiotopoulos, P; Pardo, T.A.; Parycek, P; Sæbø, Ø

    2016-01-01

    Electronic government and electronic participation continue to transform the public sector and society worldwide and are constantly being transformed themselves by emerging information and communication technologies.This book presents papers from the 14th International Federation for Information

  20. Feedback of electronic components in local control strategies for active vibration damping of adaptive structures; Einfluss elektronischer Komponenten bei lokalen Regelungsverfahren zur aktiven Schwingungsdaempfung adaptiver Strukturen

    Energy Technology Data Exchange (ETDEWEB)

    Lay, A.

    2000-07-01

    This thesis deals with the direct velocity feedback (DVF) and the positive position feedback (PPF) two so-called local control strategies (LAC) for active vibration damping of structures. The influence of the dynamics of the components needed for technical realization on the control performance is investigated. Piezoelectric ceramics are used as actuators and sensors. An integral procedure is chosen so the aspects structural mechanics, control theory, measuring technique, the electrical engineering and digital signalprocessing are taken into account, since only the consideration of all components, their characteristics and the their reciprocal interaction leads to an optimal system. For both control strategies the influence of the dynamics of the actuator and sensor amplifiers, the analog lowpass filter and the digitization is investigated. The investigations show that it is absolutely necessary to consider the dynamics of the components. Otherwise DVF can only be used restrictively. Using PPF, these additional dynamics limit the parameters during the control design. The investigations further show, that knowing the poles and the zeros of the structure is of crucial importance. The results of the investigations are collected in guidelines choosing the components and the control design, respectively. The experiments corroborate the investigations and show the potential of the local control strategies. PPF is to be preferred to DVF because of its better robustness against additional dynamics. (orig.) [German] Die vorliegende Arbeit befasst sich mit der Untersuchung des Einflusses der Dynamik der zur technischen Realisierung erforderlichen Komponenten bei der direkten Geschwindigkeitsrueckfuehrung (DVF) und der positiven Postitionsrueckfuehrung (PPF), zwei lokalen Regelungsverfahren zur aktiven Schwingungsdaempfung von Strukturen. Als Aktoren und Sensoren werden piezoelektrische Materialien verwendet. Gewaehlt wird ein integrales Vorgehen, um die Aspekte der

  1. FAST TRACK COMMUNICATION: Electron collision ionized plasma waves in the positive column of a fine discharge tube

    Science.gov (United States)

    Kim, Junghyun; Jeong, Jongmun; Hwang, Hachung; Jin, Dongjun; Koo, Jehuan; Kwon, Gichung; Choi, Eunha; Cho, Guangsup; Uhm, Han Sup

    2009-10-01

    In fluorescent lamp tubes, a few millimetres in radius, operating at several tens of kilohertz, the initiation of light radiation is characterized by the propagation of an electron plasma wave, accompanied by ionization caused by electron collision. Due to the effects of the ionization collision of electrons on the dispersion behaviour of the plasma waves, the electron plasma waves generated by the pulses of operation voltage, propagate along the positive column plasma without experiencing damping. The propagation velocity of radiated light, which represents the propagation of the electron plasma wave, can be higher than the electron thermal velocity.

  2. Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Michael C.; Weber, J. Mathias, E-mail: weberjm@jila.colorado.edu [JILA, University of Colorado at Boulder, 440 UCB, Boulder, Colorado 80309-0440 (United States); Department of Chemistry and Biochemistry, University of Colorado at Boulder, 215UCB, Boulder, Colorado 80309-0215 (United States); Baraban, Joshua H. [Department of Chemistry and Biochemistry, University of Colorado at Boulder, 215UCB, Boulder, Colorado 80309-0215 (United States); Matthews, Devin A. [Institute for Computational Engineering and Science, University of Texas at Austin, 201 E. 24th St., Austin, Texas 78712 (United States); Stanton, John F. [Department of Chemistry and Biochemistry, University of Texas at Austin, 1 University Station A5300, Austin, Texas 78712-0165 (United States)

    2015-06-21

    We report infrared spectra of nitromethane anion, CH{sub 3}NO{sub 2}{sup −}, in the region 700–2150 cm{sup −1}, obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

  3. iPad: Efficacy of Electronic Devices to Help Children with Autism Spectrum Disorder to Communicate in the Classroom

    Science.gov (United States)

    Sankardas, Sulata Ajit; Rajanahally, Jayashree

    2017-01-01

    Children with Autism Spectrum Disorder (ASD) are known to have difficulty in social communication, with research indicating that children with ASD fail to develop functional speech (Lord and Rutter, 1994). Over the years a number of Augmented and Alternate Communication (AAC) devices have been used with children with ASD to overcome this barrier…

  4. LASER EMISSIONS FROM CO2 VIBRATIONAL TRANSITIONS IN A LOW TEMPERATURE SUPERSONIC FLOW EXCITED BY A PULSED ELECTRON BEAM STABILIZED DISCHARGE

    OpenAIRE

    Fontaine, B.; Forestier, B.; Gross, P.; Koudriavtsev, E.

    1980-01-01

    High power long pulse infrared laser emission has been achieved on CO2 molecule with the high density and very low temperature supersonic flow-electron beam-stabilized discharge excitation device developped at I.M.F.M. ([MATH] [MATH] 2 amagats, T [MATH] 70 - 150 K). Laser emission at [MATH] = 10.6 µ has been achieved for a resonant cavity set at the discharge location and also 3 cm downstream of the discharge location. With Ar/CO2, Ar/CO2/H2, He/CO2, and He/CO2/N2 mixtures, lasing energy and ...

  5. Electronic and vibrational properties of Pu3Ga : A theoretical explanation for the phonon softening observed in Pu-Ga alloys

    Science.gov (United States)

    Li, Menglei; Yang, Yu; Zheng, Fawei; Zhang, Ping

    2017-10-01

    By using the density functional theory plus U (DFT+U ) method and taking spin-orbit coupling into account, we investigate the electronic and phonon properties of Pu3Ga . Most interestingly, we find that there is a significant phonon softening in the transverse acoustic branch at the L point in the Brillouin zone. Via bond strength analysis, we reveal that the nearest-neighboring bond strengths in the face-centered-cubic lattice are weaker around Ga atoms, which is responsible for the observed phonon softening.

  6. On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT

    KAUST Repository

    Goumri-Said, Souraya

    2012-02-01

    Electronic structure, bonding and optical properties of the orthorhombic oxynitrides Si 2N 2O and Ge 2N 2O are studied using the density function theory as implemented in pseudo-potential plane wave and full-potential (linearized) augmented plane wave plus local orbitals methods. Generalized gradient approximation is employed in order to determine the band gap energy. Indeed, the Si 2N 2O exhibits a large direct gap whereas Ge 2N 2O have an indirect one. Bonding is analyzed via the charge densities and Mulliken population, where the role of oxygen is investigated. The analysis of the elastic constants show the mechanical stability of both oxynitrides. Their bulk and shear modulus are slightly smaller than those reported on nitrides semiconductors due to the oxygen presence. The optical properties, namely the dielectric function, optical reflectivity, refractive index and electron energy loss, are reported for radiation up to 30 eV. The phonon dispersion relation, zone-center optical mode frequency, density of phonon states are calculated using the density functional perturbed theory. Thermodynamic properties of Si 2N 2O and Ge 2N 2O, such as heat capacity and Debye temperature, are given for reference. Our study suggests that Si 2N 2O and Ge 2N 2O could be a promising potential materials for applications in the microelectronics and optoelectronics areas of research. © 2011 Elsevier B.V. All rights reserved.

  7. Vibration and noise measuring instruments built in the RSR

    Science.gov (United States)

    Georgescu, I.

    1974-01-01

    The demands placed upon vibration and noise measuring instruments are discussed. The instruments that are now being manufactured in the RSR are described, as well as those that are being made ready for manufacture, namely: the VP-3 portable vibrometer, the N2103 precision electronic vibrometer, the N2103 B sonometric preamplifier, as well as vibration transducers of the electrodynamic and piezoelectric types.

  8. selective excitation of vibrational modes of polyatomic molecule

    Indian Academy of Sciences (India)

    Abstract. Mode-selective dynamics of triatomic molecule in the electronic ground state under continuous wave laser pulse is investigated for the discrete vibrational bound states. A non-perturbative approach has been used to analyse the vibrational couplings and dynamics of the molecule. Keywords. Polyatomic molecule ...

  9. High-resolution spectroscopy in superfluid helium droplets. Investigation of vibrational fine structures in electronic spectra of phthalocyanine and porphyrin derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Riechers, Ricarda Eva Friederike Elisabeth

    2011-03-22

    Since a considerably large variety of substituted compounds is commercially available and the electronic excitation spectra fit well into the spectral range covered by the continuous wave dye laser used for this study several porphyrin and phthalocyanine derivatives substituted with different types and numbers of alkyl and aryl groups were chosen as molecular probes. Recording fluorescence excitation and dispersed emission spectra revealed exclusively sharp transitions for all species. A change of the molecule's electrostatic moments, primarily and most effectively, a change of the molecular dipole moment regarding both magnitude and orientation, was identified as the main contribution for line broadening effects. Apart from the sharp lines presented in their fluorescence excitation spectra, the phthalocyanine derivatives investigated for this study, namely chloro-aluminium-phthalocyanine (AlClPc) and tetra-tertbutyl-phthalocyanine (TTBPc), exhibited more than one emission spectrum.

  10. Beyond usage: understanding the use of electronic journals on the basis of information activity analysis. Electronic journals, Use studies, Information activity, Scientific communication

    Directory of Open Access Journals (Sweden)

    Annaïg Mahé

    2004-01-01

    Full Text Available In this article, which reports the second part of a two-part study of the use of electronic journals by researchers in two French research institutions, we attempt to explain the integration of the use of electronic journals in the scientists' information habits, going beyond usage analysis. First, we describe how the development of electronic journals use follows a three-phase innovation process - research-development, first uses, and technical acculturation. Then, we attempt to find more significant explanatory factors, and emphasis is placed on the wider context of information activity. Three main information activity types are outlined - marginal, parallel, and integrated. Each of these types corresponds to a particular attitude towards scientific information and to different levels of electronic journal use.

  11. Age-related trends in utilization of the internet and electronic communication devices for coordination of cancer care in elderly patients.

    Science.gov (United States)

    Saied, Abdul; Sherry, Steven J; Castricone, Donna J; Perry, Kathleen M; Katz, Steven C; Somasundar, Ponnandai

    2014-04-01

    In this rapidly changing electronic era, we implemented a study to define age dependent variations in access and use of internet and electronic devices in the exchange of healthcare related information (HRI) and coordination of clinical care (CCC) among elderly patients with cancer. Data was collected through independently completed surveys after obtaining IRB approval in a single institution cancer center over a 4-month period. Questions regarding internet access and use of electronic media to obtain health information and coordinate care were distributed. The sample was divided in two groups based upon the World Health Organization (WHO) definition of geriatric patients: internet and use of email was higher in the group A (77% and 71%) vs. group B (36% and 33%, p internet when compared to the older group (70% vs. 40%, p = 0.01). Patients in group B demonstrated a strong preference for paper copy based HRI and phone calls to CCC than text messages or emails (73% and 95%, p internet and electronic devices to exchange HRI and CCC. The data supports that there is an age-defined underutilization of internet and electronic devices to exchange HRI and CCC. Characterization of this age-dependent transition zone will enable clinicians to identify patients who may not interface well with electronic communication strategies, and to improve delivery of HRI and CCC for the elderly. Crown Copyright © 2013. Published by Elsevier Ltd. All rights reserved.

  12. Package security recorder of vibration

    Science.gov (United States)

    Wang, Xiao-na; Hu, Jin-liang; Song, Shi-de

    2013-08-01

    This paper introduces a new kind of electronic product — Package Security Recorder of Vibration. It utilizes STC89C54RD+ LQFP-44 MCU as its main controller. At the same time, it also utilizes Freescale MMA845A 3-Axis 8-bit/12-bit Digital Accelerometer and Maxim DS1302 Trickle Charge Timekeeping Chip. It utilizes the MCU to read the value of the accelerometer and the value of the timekeeping chip, and records the data into the inner E2PROM of MCU. The whole device achieves measuring, reading and recording the time of the vibration and the intensity of the vibration. When we need the data, we can read them out. The data can be used in analyzing the condition of the cargo when it transported. The device can be applied to monitor the security of package. It solves the problem of responsibility affirming, when the valuable cargo are damaged while it transported. It offers powerful safeguard for the package. It's very value for application.

  13. Molecular structure of the trans and cis isomers of metal-free phthalocyanine studied by gas-phase electron diffraction and high-level quantum chemical calculations: NH tautomerization and calculated vibrational frequencies.

    Science.gov (United States)

    Strenalyuk, Tatyana; Samdal, Svein; Volden, Hans Vidar

    2008-05-29

    The molecular structure of the trans isomer of metal-free phthalocyanine (H2Pc) is determined using the gas electron diffraction (GED) method and high-level quantum chemical calculations. B3LYP calculations employing the basis sets 6-31G**, 6-311++G**, and cc-pVTZ give two tautomeric isomers for the inner H atoms, a trans isomer having D2h symmetry and a cis isomer having C2v symmetry. The trans isomer is calculated to be 41.6 (B3LYP/6-311++G**, zero-point corrected) and 37.3 kJ/mol (B3LYP/cc-pVTZ, not zero-point corrected) more stable than the cis isomer. However, Hartree-Fock (HF) calculations using different basis sets predict that cis is preferred and that trans does not exist as a stable form of the molecule. The equilibrium composition in the gas phase at 471 degrees C (the temperature of the GED experiment) calculated at the B3LYP/6-311++G** level is 99.8% trans and 0.2% cis. This is in very good agreement with the GED data, which indicate that the mole fraction of the cis isomer is close to zero. The transition states for two mechanisms of the NH tautomerization have been characterized. A concerted mechanism where the two H atoms move simultaneously yields a transition state of D2h symmetry and an energy barrier of 95.8 kJ/mol. A two-step mechanism where a trans isomer is converted to a cis isomer, which is converted into another trans isomer, proceeds via two transition states of C(s) symmetry and an energy barrier of 64.2 kJ/mol according to the B3LYP/6-311++G** calculation. The molecular geometry determined from GED is in very good agreement with the geometry obtained from the quantum chemical calculations. Vibrational frequencies, IR, and Raman intensities have been calculated using B3LYP/6-311++G**. These calculations indicate that the molecule is rather flexible with six vibrational frequencies in the range of 20-84 cm(-1) for the trans isomer. The cis isomer might be detected by infrared matrix spectroscopy since the N-H stretching frequencies are

  14. Vibration diagnostics instrumentation for ILC

    Energy Technology Data Exchange (ETDEWEB)

    Bertolini, A.

    2007-06-15

    The future e{sup -}e{sup +} 500 GeV International Linear Collider will rely on unprecedented nanometer scale particle beam size at the interaction point, in order to achieve the design luminosity. Tight tolerances on static and dynamic alignment of the accelerator cavities and optical components are demanded to transport and focus the high energy electron and positron beams with reasonable position jitter and low emittance. A brief review of techniques and devices evaluated and developed so far for the vibration diagnostics of the machine is presented in this paper. (orig.)

  15. Three-dimensional free vibration analysis of thick laminated circular ...

    African Journals Online (AJOL)

    In this communication, a numerical analysis regarding free vibration of thick laminated circular plates, having free, clamped as well as simply-supported boundary conditions at outer edges of plates is presented. The employment of finite element is made in this communication. The finite element methodology operates on ...

  16. Model Indepedent Vibration Control

    OpenAIRE

    Yuan, Jing

    2010-01-01

    A NMIFC system is proposed for broadband vibration control. It has two important features. Feature F1 is that the NMIFC is stable without introducing any invasive effects, such as probing signals or controller perturbations, into the vibration system; feature F2 is

  17. Vibration Theory, Vol. 3

    DEFF Research Database (Denmark)

    Nielsen, Søren R. K.

    The present textbook has been written based on previous lecture notes for a course on stochastic vibration theory that is being given on the 9th semester at Aalborg University for M. Sc. students in structural engineering. The present 4th edition of this textbook on linear stochastic vibration...

  18. Vibration Theory, Vol. 3

    DEFF Research Database (Denmark)

    Nielsen, Søren R. K.

    The present textbook has been written based on previous lecture notes for a course on stochastic vibration theory that is being given on the 9th semester at Aalborg University for M. Sc. students in structural engineering. The present 2nd edition of this textbook on linear stochastic vibration...

  19. Hydroelastic Vibrations of Ships

    DEFF Research Database (Denmark)

    Jensen, Jørgen Juncher; Folsø, Rasmus

    2002-01-01

    A formula for the necessary hull girder bending stiffness required to avoid serious springing vibrations is derived. The expression takes into account the zero crossing period of the waves, the ship speed and main dimensions. For whipping vibrations the probability of exceedance for the combined...

  20. Gearbox vibration diagnostic analyzer

    Science.gov (United States)

    1992-01-01

    This report describes the Gearbox Vibration Diagnostic Analyzer installed in the NASA Lewis Research Center's 500 HP Helicopter Transmission Test Stand to monitor gearbox testing. The vibration of the gearbox is analyzed using diagnostic algorithms to calculate a parameter indicating damaged components.

  1. Mechanical vibration and shock analysis, sinusoidal vibration

    CERN Document Server

    Lalanne, Christian

    2014-01-01

    Everything engineers need to know about mechanical vibration and shock...in one authoritative reference work! This fully updated and revised 3rd edition addresses the entire field of mechanical vibration and shock as one of the most important types of load and stress applied to structures, machines and components in the real world. Examples include everything from the regular and predictable loads applied to turbines, motors or helicopters by the spinning of their constituent parts to the ability of buildings to withstand damage from wind loads or explosions, and the need for cars to m

  2. Vibrational dephasing in matter-wave interferometers

    Science.gov (United States)

    Rembold, A.; Schütz, G.; Röpke, R.; Chang, W. T.; Hwang, I. S.; Günther, A.; Stibor, A.

    2017-03-01

    Matter-wave interferometry is a highly sensitive tool to measure small perturbations in a quantum system. This property allows the creation of precision sensors for dephasing mechanisms such as mechanical vibrations. They are a challenge for phase measurements under perturbing conditions that cannot be perfectly decoupled from the interferometer, e.g. for mobile interferometric devices or vibrations with a broad frequency range. Here, we demonstrate a method based on second-order correlation theory in combination with Fourier analysis, to use an electron interferometer as a sensor that precisely characterizes the mechanical vibration spectrum of the interferometer. Using the high spatial and temporal single-particle resolution of a delay line detector, the data allows to reveal the original contrast and spatial periodicity of the interference pattern from ‘washed-out’ matter-wave interferograms that have been vibrationally disturbed in the frequency region between 100 and 1000 Hz. Other than with electromagnetic dephasing, due to excitations of higher harmonics and additional frequencies induced from the environment, the parts in the setup oscillate with frequencies that can be different to the applied ones. The developed numerical search algorithm is capable to determine those unknown oscillations and corresponding amplitudes. The technique can identify vibrational dephasing and decrease damping and shielding requirements in electron, ion, neutron, atom and molecule interferometers that generate a spatial fringe pattern on the detector plane.

  3. Vibrations of rotating machinery

    CERN Document Server

    Matsushita, Osami; Kanki, Hiroshi; Kobayashi, Masao; Keogh, Patrick

    2017-01-01

    This book opens with an explanation of the vibrations of a single degree-of-freedom (dof) system for all beginners. Subsequently, vibration analysis of multi-dof systems is explained by modal analysis. Mode synthesis modeling is then introduced for system reduction, which aids understanding in a simplified manner of how complicated rotors behave. Rotor balancing techniques are offered for rigid and flexible rotors through several examples. Consideration of gyroscopic influences on the rotordynamics is then provided and vibration evaluation of a rotor-bearing system is emphasized in terms of forward and backward whirl rotor motions through eigenvalue (natural frequency and damping ratio) analysis. In addition to these rotordynamics concerning rotating shaft vibration measured in a stationary reference frame, blade vibrations are analyzed with Coriolis forces expressed in a rotating reference frame. Other phenomena that may be assessed in stationary and rotating reference frames include stability characteristic...

  4. Communication: Low-energy free-electron driven molecular engineering: In situ preparation of intrinsically short-lived carbon-carbon covalent dimer of CO

    Science.gov (United States)

    Davis, Daly; Sajeev, Y.

    2017-02-01

    Molecular modification induced through the resonant attachment of a low energy electron (LEE) is a novel approach for molecular engineering. In this communication, we explore the possibility to use the LEE as a quantum tool for the in situ preparation of short lived molecules. Using ab initio quantum chemical methods, this possibility is best illustrated for the in situ preparation of the intrinsically short-lived carbon-carbon covalent dimer of CO from a glyoxal molecule. The chemical conversion of glyoxal to the covalent dimer of CO is initiated and driven by the resonant capture of a near 11 eV electron by the glyoxal molecule. The resulting two-particle one-hole (2p-1h) negative ion resonant state (NIRS) of the glyoxal molecule undergoes a barrierless radical dehydrogenation reaction and produces the covalent dimer of CO. The autoionization electron spectra from the 2p-1h NIRS at the dissociation limit of the dehydrogenation reaction provides access to the electronic states of the CO dimer. The overall process is an example of a catalytic electron reaction channel.

  5. Signal Processing Methods for Removing the Effects of Whole Body Vibration upon Speech

    Science.gov (United States)

    Bitner, Rachel M.; Begault, Durand R.

    2014-01-01

    Humans may be exposed to whole-body vibration in environments where clear speech communications are crucial, particularly during the launch phases of space flight and in high-performance aircraft. Prior research has shown that high levels of vibration cause a decrease in speech intelligibility. However, the effects of whole-body vibration upon speech are not well understood, and no attempt has been made to restore speech distorted by whole-body vibration. In this paper, a model for speech under whole-body vibration is proposed and a method to remove its effect is described. The method described reduces the perceptual effects of vibration, yields higher ASR accuracy scores, and may significantly improve intelligibility. Possible applications include incorporation within communication systems to improve radio-communication systems in environments such a spaceflight, aviation, or off-road vehicle operations.

  6. The Seamless Transfer-of-Care Protocol: a randomized controlled trial assessing the efficacy of an electronic transfer-of-care communication tool

    Directory of Open Access Journals (Sweden)

    Okoniewska Barbara M

    2012-11-01

    Full Text Available Abstract Background The transition between acute care and community care represents a vulnerable period in health care delivery. The vulnerability of this period has been attributed to changes to patients’ medication regimens during hospitalization, failure to reconcile discrepancies between admission and discharge and the burdening of patients/families to take over care responsibilities at discharge and to relay important information to the primary care physician. Electronic communication platforms can provide an immediate link between acute care and community care physicians (and other community providers, designed to ensure consistent information transfer. This study examines whether a transfer-of-care (TOC communication tool is efficacious and cost-effective for reducing hospital readmission, adverse events and adverse drug events as well as reducing death. Methods A randomized controlled trial conducted on the Medical Teaching Unit of a Canadian tertiary care centre will evaluate the efficacy and cost-effectiveness of a TOC communication tool. Medical in-patients admitted to the unit will be considered for this study. Data will be collected upon admission, and a total of 1400 patients will be randomized. The control group’s acute care stay will be summarized using a traditional dictated summary, while the intervention group will have a summary generated using the TOC communication tool. The primary outcome will be a composite, at 3 months, of death or readmission to any Alberta acute-care hospital. Secondary outcomes will be the occurrence of post-discharge adverse events and adverse drug events at 1 month post discharge. Patients with adverse outcomes will have their cases reviewed by two Royal College certified internists or College-certified family physicians, blinded to patients’ group assignments, to determine the type, severity, preventability and ameliorability of all detected adverse outcomes. An accompanying economic

  7. The Interplay of the Global and the Local in English Language Learning and Electronic Communication Discourses and Practices in Greece

    Science.gov (United States)

    Mitsikopoulou, Bessie

    2007-01-01

    This paper describes dominant discourses and practices which permeate English language learning and information and communication technologies (ICT). Through the adoption of a critical discourse analytic perspective, and drawing on New Literacy Studies research, it discusses how English language learning and ICT practices have come to take…

  8. Differences in Electronic Exchanges in Synchronous and Asynchronous Computer-Mediated Communication: The Effect of Culture as a Mediating Variable

    Science.gov (United States)

    Angeli, Charoula; Schwartz, Neil H.

    2016-01-01

    Two hundred and eighty undergraduates from universities in two countries were asked to read didactic material, and then think and write about potential solutions to an ill-defined problem. The writing was conducted within a synchronous or asynchronous computer-mediated communication (CMC) environment. Asynchronous CMC took the form of email…

  9. Professional workers @ work: importance of work activities for electronic and face-to-face communications in the Netherlands

    NARCIS (Netherlands)

    Alexander, B.; Dijst, M.J.

    2012-01-01

    We are living in a time of accelerating technological development, which affects us all in our professional and social lives. Using data obtained from a 2-day activity-travel-communication diary survey in the Utrecht–Amersfoort–Hilversum region in the Netherlands, we enhance insight into the use

  10. ELECTRONIC SIGNATURES

    African Journals Online (AJOL)

    10332324

    (a) facilitate ecommerce;2. (b) remove and prevent barriers to electronic communications in South Africa;3. (c) ensure that electronic transactions in the Republic conform to the highest international standards;4. (d) promote the development of electronic transactions services which are responsive to the needs of users and ...

  11. Electronics in vehicle systems. Control, regulation and communication systems; 2. new rev. and enl. ed.; Elektronik im Kraftfahrzeugwesen. Steuerungs-, Regelungs- und Kommunikationssysteme

    Energy Technology Data Exchange (ETDEWEB)

    Walliser, G.; Oberhauser, M.; Vetter, H. [Fachhochschule fuer Technik, Esslingen (Germany). Fachbereich Fahrzeugbau; Abroell, M. [Honda Deutschland GmbH, Offenbach am Main (Germany); Acker, B. [Daimler Benz AG, Esslingen (Germany); Darenberg, W.; Diesner, K.; Fruehauf, F.; Kuehner, T.; Leiber, H.; Neumann, H.; Noecker, G.; Paulsen, L.; Widmann, H.G. [Daimler-Benz AG, Stuttgart (Germany); Gall, H. [Berufsakademie Stuttgart, Horb (Germany); Gloeckler, O.; Huber, W.; Loehr, D.; Mathony, H.J.; Suchowerskyj, W. [Bosch (R.) GmbH, Schwieberdingen (Germany); Gruener, R.; Waldeyer, F.; Zuckmantel, E. [Hella KG Hueck und Co., Lippstadt (Germany); Guenther, U. [Bosch (R.) GmbH, Reutlingen (Germany); Kaesser, J. [Blaupunkt-Werke GmbH, Hildesheim (Germany); Kirschner, M.; Koch-Duecker, H.J. [Bosch (R.) GmbH, Stuttgart (Germany); Maurer, G.; Mausner, E.; Schneider, E. [VDO Adolf Schindling AG, Schwalbach (Germany); Meyer-Staufenbiel, H. [Bosch (R.) GmbH, Karlsruhe (Germany); Nemec, D. [Bosch (R.) GmbH, Plochingen (Germany); Rist, G.P. [Deutscher Kraftfahrzeug-Ueberwachungsverein e.V. (DEKRA), Stuttgart (Germany); Schaefer, P. [Porsche (F.) AG Entwicklungszentrum Weissach (Germany); Scheid, G. [Siemens AG, Regensburg (Germany); Thomson, B. [Bayerische Motoren Werke AG (BMW), Muenchen (Germany); Wallentowitz, H. [Technische Hochschule Aachen (Germany). Lehrstuhl und Inst. fuer Kraftfahrwesen (IKA); Weible, R.; Zeiss, M. [VDO Adolf Schindling AG, Babenhausen (Germany)

    1997-12-31

    The book gives a comprehensive picture of the present state of development and gives a survey of vehicle electronics of the future and controllable and regulable vehicle components and possible electronic solutions. The book is divided into the following groups of subjects: 1. Control and regulation in vehicles - integrated circuits specific to vehicles - communication between control equipments - CADROC, computer-aided design and production of controllers - the build-up of electronic control equipment for vehicles. Drive unit: Control for petrol engines - diesel engine regulation - drive unit control for commercial vehicles - electronic controls of commercial vehicle automatic gearboxes. 2. Safety: Active vehicle safety systems - commercial vehicle braking plants - airbag initiation - tyre pressure control - the regulation of lamp beam width - spacing warning/spacing regulated - security systems against theft on vehicles - servicing concept for own diagnosis evaluation - sensors for monitoring vehicle functioning. 3. Comfort: Regulated drive systems - no load regulation with adaptive behaviour - driving speed regulation - heating and air conditioning regulation - modern central locking systems - active springing for private cars - inductive tracking control - automatic gearboxes as mechatronic systems - electronic gearbox control - mechanical load transmission and actuators. 4. Communication: Guide and information systems - display techniques for showing information in the vehicle - the car radio - mobile communication, trends in technology and process changes. (orig./AKF) 571 figs., 256 refs. [Deutsch] Das Buch vermittelt umfassend den aktuellen Entwicklungstand, gibt einen Ausblick in die KFZ-Elektronik der Zukunft und Fahrzeugkomponenten und dem Nichtelektroniker elektronische Loesungsmoeglichkeiten vor. Das Buch ist in folgenden Themen-Bloecke aufgeteilt: 1. Steuern und Regeln im Kraftfahrzeug - KFZ-spezifische integrierte Schaltungen - Kommunikation zwischen

  12. Structural Stability and Vibration

    DEFF Research Database (Denmark)

    Wiggers, Sine Leergaard; Pedersen, Pauli

    This book offers an integrated introduction to the topic of stability and vibration. Strikingly, it describes stability as a function of boundary conditions and eigenfrequency as a function of both boundary conditions and column force. Based on a post graduate course held by the author at the Uni......This book offers an integrated introduction to the topic of stability and vibration. Strikingly, it describes stability as a function of boundary conditions and eigenfrequency as a function of both boundary conditions and column force. Based on a post graduate course held by the author...... and their derivation, thus stimulating them to write interactive and dynamic programs to analyze instability and vibrational modes....

  13. Nonlinear spring-less electromagnetic vibration energy harvesting system

    Science.gov (United States)

    Hadas, Z.; Ondrusek, C.

    2015-11-01

    This paper deals with a description and modelling of a spring-less electromagnetic vibration energy harvesting system. The presented unique electromagnetic vibration energy harvester consists of a nonlinear resonance mechanism, magnetic circuit with a coil and an electronic load. The mechanical vibrations excite the nonlinear resonance mechanism and the relative movement of the magnetic circuit against fixed coil induces voltage due to Faraday's Law. When the electronics is connected the current flows through the load and output power is harvested. There are several nonlinearities which affects operations of the presented electromagnetic energy harvesting system. The significant nonlinearity of the system is stiffness of the resonance mechanism and it causes extending of an operation bandwidth. The harvesting of electrical energy from mechanical vibrations provides electromagnetic damping feedbacks of the coil to moving magnetic circuit. The feedback depends on the current flow through the electronic load and coil. The using of modern power management circuit with optimal power point provides other nonlinear operation.

  14. Unusual Synthetic Pathway for an {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC) and Insight into DNIC Electronic Structure via Nuclear Resonance Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Speelman, Amy L.; Zhang, Bo; Silakov, Alexey; Skodje, Kelsey M.; Alp, E. Ercan; Zhao, Jiyong; Hu, Michael Y.; Kim, Eunsuk; Krebs, Karsten; Lehnert, Nicolai

    2016-06-06

    Dinitrosyl iron complexes (DNICs) are among the most abundant NO-derived cellular species. Monomeric DNICs can exist in the {Fe(NO)2}9 or {Fe(NO)2}10 oxidation state (in the Enemark -Feltham notation). However, experimental studies of analogous DNICs in both oxidation states are rare, which prevents a thorough understanding of the di ff erences in the electronic structures of these species. Here, the {Fe(NO)2}9 DNIC [Fe(dmp)(NO)2](OTf) ( 1 ; dmp = 2,9-dimethyl-1,10- phenanthroline) is synthesized from a ferrous precursor via an unusual pathway, involving disproportionation of an {FeNO}7 complex to yield the {Fe(NO)2}9 DNIC and a ferric species, which is subsequently reduced by NO gas to generate a ferrous complex that re-enters the reaction cycle. In contrast to most {Fe(NO)2}9 DNICs with neutral N-donor ligands, 1 exhibits high solution stability and can be characterized structurally and spectroscopically. Reduction of 1 yields the corresponding {Fe(NO)2}10 DNIC [Fe(dmp)(NO)2](2). The Mo ssbauer isomer shift of 2 is 0.08 mm/s smaller than that of 1 , which indicates that the iron center is slightly more oxidized in the reduced complex. The nuclear resonance vibrational spectra (NRVS) of 1 and 2 are distinct and provide direct experimental insight into di ff erences in bonding in these complexes. In particular, the symmetric out-of-plane Fe -N - O bending mode is shifted to higher energy by 188 cm-1 in 2 in comparison to 1 . Using quantum chemistry centered normal coordinate analysis (QCC-NCA), this is shown to arise from an increase in Fe - NO bond order and a sti ff ening of the Fe(NO)2 unit upon reduction of 1 to 2 . DFT calculations demonstrate that the changes in bonding arise from an iron- centered reduction which leads to a distinct increase in Fe - NO π -back-bonding in

  15. Vibration Analysis and the Accelerometer

    Science.gov (United States)

    Hammer, Paul

    2011-01-01

    Have you ever put your hand on an electric motor or motor-driven electric appliance and felt it vibrate? Ever wonder why it vibrates? What is there about the operation of the motor, or the object to which it is attached, that causes the vibrations? Is there anything "regular" about the vibrations, or are they the result of random causes? In this…

  16. Simple shearing interferometer suitable for vibration measurements

    Science.gov (United States)

    Mihaylova, Emilia M.; Whelan, Maurice P.; Toal, Vincent

    2004-06-01

    Recently there has been an increasing interest in the application of shearography for modal analysis of vibrating objects. New interferometric systems, which are simple and flexible are of interest for engineering and industrial applications. An electronic speckle pattern shearing interferometer (ESPSI) with a very simple shearing device is used for study of vibrations. The shearing device consists of two partially reflective glass plates. The reflection coefficients of the coatings are 0.3 and 0.7 respectively. The distance between the two glass plates controls the size of the shear. The versatility of this simple shearing interferometer is shown. It is demonstrated that the ESPSI system can be used for vibration measurements and phase-shifting implemented for fringe analysis. The results obtained are promising for future applications of the system for modal analysis.

  17. Vibrations and Stability

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel

    About this textbook An ideal text for students that ties together classical and modern topics of advanced vibration analysis in an interesting and lucid manner. It provides students with a background in elementary vibrations with the tools necessary for understanding and analyzing more complex...... dynamical phenomena that can be encountered in engineering and scientific practice. It progresses steadily from linear vibration theory over various levels of nonlinearity to bifurcation analysis, global dynamics and chaotic vibrations. It trains the student to analyze simple models, recognize nonlinear...... phenomena and work with advanced tools such as perturbation analysis and bifurcation analysis. Explaining theory in terms of relevant examples from real systems, this book is user-friendly and meets the increasing interest in non-linear dynamics in mechanical/structural engineering and applied mathematics...

  18. VLTI-UT vibrations effort and performances

    Science.gov (United States)

    Poupar, Sébastien; Haguenauer, Pierre; Alonso, Jaime; Schuhler, Nicolas; Henriquez, Juan-Pablo; Berger, Jean-Philippe; Bourget, Pierre; Brillant, Stephane; Castillo, Roberto; Gitton, Philippe; Gonte, Frederic; Di Lieto, Nicola; Lizon, Jean-Louis; Merand, Antoine; Woillez, Julien

    2014-07-01

    The ESO Very Large Telescope Interferometer (VLTI) using the Unit Telescope (UT) was strongly affected by vibrations since the first observations. Investigation by ESO on that subject had started in 2007, with a considerable effort since mid 2008. An important number of investigations on various sub-systems (On telescope: Guiding, Passive supports, Train Coude, insulation of electronics cabinets; On Instruments: dedicated campaign on each instruments with a special attention on the ones equipped with Close Cycle Cooler) were realized. Vibrations were not only recorded and analyzed using the usual accelerometers but also using on use sub-systems as InfRared Image Sensor (IRIS) and Multiple Applications Curvature Adaptive Optics (MACAO) and using a specific tool developed for vibrations measurements Mirror vibrAtion Metrology systeM for the Unit Telescope (MAMMUT). Those tools and systems have been used in order to improve the knowledge on telescope by finding sources. The sources whenever it was possible were damped. As known for years, instruments are still the principal sources of vibrations, for the majority of the UT. A special test in which 2 UTs instruments were completely shut down was realized to determine the minimum Optical Path Length (OPL) achievable. Vibrations is now a part of the instruments interface document and during the installation of any new instrument (KMOS) or system (AOF) a test campaign is realized. As a result some modifications (damping of CCC) can be asked in case of non-compliance. To ensure good operational conditions, levels of vibrations are regularly recorded to control any environmental change.

  19. Communication Systems Analysis Laboratory (CSAL)

    Data.gov (United States)

    Federal Laboratory Consortium — CSAL conducts electronic warfare investigations of radio frequency communication systems with respect to current and emerging electronic warfare threats. CSAL uses...

  20. Communication: electronic band gaps of semiconducting zig-zag carbon nanotubes from many-body perturbation theory calculations.

    Science.gov (United States)

    Umari, P; Petrenko, O; Taioli, S; De Souza, M M

    2012-05-14

    Electronic band gaps for optically allowed transitions are calculated for a series of semiconducting single-walled zig-zag carbon nanotubes of increasing diameter within the many-body perturbation theory GW method. The dependence of the evaluated gaps with respect to tube diameters is then compared with those found from previous experimental data for optical gaps combined with theoretical estimations of exciton binding energies. We find that our GW gaps confirm the behavior inferred from experiment. The relationship between the electronic gap and the diameter extrapolated from the GW values is also in excellent agreement with a direct measurement recently performed through scanning tunneling spectroscopy.

  1. Classical electricity analysis of the coupling mechanisms between admolecule vibrations and localized surface plasmons in STM for vibration detectability

    Science.gov (United States)

    Inaoka, Takeshi; Uehara, Yoich

    2017-08-01

    The presence of a dynamic dipole moment in the gap between the tip of a scanning tunneling microscope (STM) and a substrate, both of which are made of metal, produces a large dynamic dipole moment via the creation of localized surface plasmons (LSPLs). With regard to the vibration-induced structures that have been experimentally observed in STM light emission spectra, we have incorporated the effect of the phonon vibrations of an admolecule below the STM tip into the local response theory, and we have evaluated the enhancement of the dynamic dipole involving phonon vibrations. Our analysis shows how effectively this vibration becomes coupled with the LSPLs. This was shown using three mechanisms that considered the vibrations of a dipole-active molecule and the vibrations of a charged molecule emitting and receiving tunneling electrons. In each of the mechanisms, phonon vibrations with angular frequency ωp shifted each LSPL resonance by ℏωp or by a multiple of ℏωp . The phonon effect was negligibly small when the position of the dipole-active molecule vibrated with ωp, but it was largest and most detectable when the point charge corresponding to the admolecule at the surface of the tip vibrated with ωp. It was found that a series of LSPL resonances with or without phonon-energy shifts can be characterized by a few dominant orders of multipole excitations, and these orders become higher as the resonance energy increases.

  2. The Role of Electronic Preprints in Chemical Communication: Analysis of Citation, Usage, and Acceptance in the Journal Literature.

    Science.gov (United States)

    Brown, Cecelia

    2003-01-01

    Characterizes the use and acceptance of electronic preprints in chemistry literature based on a survey of authors of preprints appearing in the Chemistry Preprint Server (CPS). Shows that preprints are convenient for disseminating research findings and for receiving feedback before submitting to a peer-review journal, but that reception of…

  3. Predictors for assessing electronic messaging between nurses and general practitioners as a useful tool for communication in home health care services: a cross-sectional study.

    Science.gov (United States)

    Lyngstad, Merete; Hofoss, Dag; Grimsmo, Anders; Hellesø, Ragnhild

    2015-02-17

    Nurses providing home health care services are dependent on access to patient information and communicating with general practitioners (GPs) to deliver safe and effective health care to patients. Information and communication technology (ICT) systems are viewed as powerful tools for this purpose. In Norway, a standardized electronic messaging (e-messaging) system is currently being established in health care. The aim of this study was to explore home health care nurses' assessments of the utility of the e-messaging system for communicating with GPs and identify elements that influence the assessment of e-messaging as a useful communication tool. The data were collected using a self-developed questionnaire based on variables identified by focus group interviews with home health care nurses (n=425) who used e-messaging and existing research. Data were analyzed using logistic regression analyses. Over two-thirds (425/632, 67.2%) of the home health care nurses returned the questionnaire. A high proportion (388/399, 97.2%) of the home health care nurses who returned the questionnaire found the e-messaging system to be a useful tool for communication with GPs. The odds of reporting that e-messaging was a useful tool were over five times higher (OR 5.1, CI 2.489-10.631, Pnurses agreed or strongly agreed that e-messaging was easy to use. The odds of finding e-messaging easy to use were nearly seven times higher (OR 6.9, CI 1.713-27.899, P=.007) if the nurses did not consider the system functionality poor. If the nurses had received training in the use of e-messaging, the odds were over six times higher (OR 6.6, CI 2.515-17.437, Pcare nurse would experience e-messaging as easy to use increased as the full-time equivalent percentage of the nurses increased (OR 1.032, CI 1.001-1.064, P=.045). This study has shown that technical (ease of use and system functionality), organizational (training), and individual (full-time equivalent percentage) elements had an impact on home

  4. Human papillomavirus self-sampling for screening nonattenders: Opt-in pilot implementation with electronic communication platforms.

    Science.gov (United States)

    Lam, Janni Uyen Hoa; Rebolj, Matejka; Møller Ejegod, Ditte; Pedersen, Helle; Rygaard, Carsten; Lynge, Elsebeth; Thirstrup Thomsen, Louise; Krüger Kjaer, Susanne; Bonde, Jesper

    2017-05-15

    In organized cervical screening programs, typically 25% of the invited women do not attend. The Copenhagen Self-sampling Initiative (CSi) aimed to gain experiences on participation among screening nonattenders in the Capital Region of Denmark. Here, we report on the effectiveness of different communication platforms used in the pilot with suggestions for strategies prior to a full-implementation. Moreover, an innovative approach using self-sampling brushes with unique radio frequency identification chips allowed for unprecedented levels patient identification safety. Nonattenders from the capital region of Denmark were identified via the organized national invitation module. Screening history was obtained via the nationwide pathology registry. Twenty-four thousand women were invited, and as an alternative to the regular communication platforms (letter and phone), women could request a home test via a mobile-friendly webpage. Instruction material and video-animation in several languages were made available online. Chi-square test was used to test differences. Out of all invited, 31.7% requested a home test, and 20% returned it to the laboratory. In addition, 10% were screened at the physician after receiving the invitation. Stratified by screening history, long-term unscreened women were less likely to participate than intermittently screened women (28% vs. 16%, p < 0.001). Of all contacts received, 64% (63-65) came via letter, and 31% (95CI: 30-32%) via webpage/mobile-app. Self-sampling was well-accepted among nonattenders. Adopting modern technology-based platforms into the current organized screening program would serve as a convenient communication method between health authority and citizens, allowing easy access for the citizen and reducing the work load in administrating self-sampling approaches. © 2017 The Authors International Journal of Cancer published by John Wiley & Sons Ltd on behalf of UICC.

  5. Vibration Analysis of AN Induction Motor

    Science.gov (United States)

    WANG, C.; LAI, J. C. S.

    1999-07-01

    With the advent of power electronics, variable speed induction motors are finding increasing use in industries because of their low cost and potential savings in energy consumption. However, the acoustic noise emitted by the motor increases due to switching harmonics introduced by the electronic inverters. Consequently, the vibro-acoustic behaviour of the motor structure has attracted more attention. In this paper, considerations given to modelling the vibration behaviour of a 2·2 kW induction motor are discussed. By comparing the calculated natural frequencies and the mode shapes with the results obtained from experimental modal testing, the effects of the teeth of the stator, windings, outer casing, slots, end-shields and support on the overall vibration behaviour are analyzed. The results show that when modelling the vibration behaviour of a motor structure, the laminated stator should be treated as an orthotropic structure, and the teeth of the stator could be neglected. As the outer casing, end-shields and the support all affect the vibration properties of the whole structure, these substructures should be incorporated in the model to improve the accuracy.

  6. Whole body vibration in sport: a critical review.

    Science.gov (United States)

    Costantino, C; Gimigliano, R; Olvirri, S; Gimigliano, F

    2014-12-01

    Whole body vibration training is a recent area of study in athletic conditioning, health and rehabilitation. This paper provides a review of the effectiveness of this type of training in sport. A search was conducted across several electronic databases and studies on effects of whole body vibration training on sport performance were reviewed. Thirteen articles were included in the final analysis. The following variables were considered: participants investigated (sex and age), characteristics of the vibration (frequency and amplitude), training (type of sport, exposure time and intensity, tests used, type of study, effects examined and results obtained). This review considers proposed neural mechanisms and identifies studies that have demonstrated the effectiveness of WBV in sports. It considers where WBV might act and suggests that vibration can be an effective training stimulus. Future studies should focus on evaluating the long-term effects of vibration training and identify optimum frequency and amplitude, improve strength and muscular performance.

  7. Communication: Charge transfer dominates over proton transfer in the reaction of nitric acid with gas-phase hydrated electrons

    Science.gov (United States)

    Lengyel, Jozef; Med, Jakub; Slavíček, Petr; Beyer, Martin K.

    2017-09-01

    The reaction of HNO3 with hydrated electrons (H2O)n- (n = 35-65) in the gas phase was studied using Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry and ab initio molecular dynamics simulations. Kinetic analysis of the experimental data shows that OH-(H2O)m is formed primarily via a reaction of the hydrated electron with HNO3 inside the cluster, while proton transfer is not observed and NO3-(H2O)m is just a secondary product. The reaction enthalpy was determined using nanocalorimetry, revealing a quite exothermic charge transfer with -241 ± 69 kJ mol-1. Ab initio molecular dynamics simulations indicate that proton transfer is an allowed reaction pathway, but the overall thermochemistry favors charge transfer.

  8. Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost

    Science.gov (United States)

    Bajaj, Akash; Janet, Jon Paul; Kulik, Heather J.

    2017-11-01

    The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) energetic piecewise linearity with fractional electron removal or addition and (ii) invariant energetics with change in electron spin in a half filled orbital. Semi-local density functional theory (DFT) fails to recover the flat plane, exhibiting convex fractional charge errors (FCE) and concave fractional spin errors (FSE) that are related to delocalization and static correlation errors. We previously showed that DFT+U eliminates FCE but now demonstrate that, like other widely employed corrections (i.e., Hartree-Fock exchange), it worsens FSE. To find an alternative strategy, we examine the shape of semi-local DFT deviations from the exact flat plane and we find this shape to be remarkably consistent across ions and molecules. We introduce the judiciously modified DFT (jmDFT) approach, wherein corrections are constructed from few-parameter, low-order functional forms that fit the shape of semi-local DFT errors. We select one such physically intuitive form and incorporate it self-consistently to correct semi-local DFT. We demonstrate on model systems that jmDFT represents the first easy-to-implement, no-overhead approach to recovering the flat plane from semi-local DFT.

  9. Vibrational lineshapes of adsorbates on solid surfaces

    Science.gov (United States)

    Ueba, H.

    A review is presented of the current activity in vibrational spectroscopy of adsorbates on metal surfaces. A brief introduction of the representative spectroscopies is given to demonstrate the rich information contained in vibrational spectra, which are characterized by their intensity, peak position and width. Analysis of vibrational spectra enables us to gain the deep insight into not only the local character of adsorption site or geometry, but also the dynamical interaction between the adsorbates or between the adsorbate and the substrate. Some recent instructive experimental results, mostly of a CO molecule adsorbed on various metal surfaces, are accompanied by the corresponding theoretical recipe for vibrational excitation mechanisms. Wide spread experimental results of the C-O stretching frequency of CO adsorbed on metal surfaces are discussed in terms of the chemical effect involving the static and dynamic charge transfers between the chemisorbed CO and metal, and also of the electrostatic dipole-dipole interaction between the molecules. The central subject of this review is directed to the linshapes characterized by the vibrational relaxation processes of adsorbates. A simple and transparent model is introduced to show that the characteristic decay time of the correlation function for the vibrational coordinates is the key quantity to determine the spectral lineshapes. Recent experimental results focused on a search for an intrinsic broadening mechanism are reviewed in the light of the so-called T1 (energy) and T2 (phase) relaxation processesof the vibrational excited states of adsorbates. Those are the vibrational energy dissipation into the elementary excitation, such as phonons or electron-hole pairs in the metal substrate, and pure dephasing due to the energy exchange with the sorroundings. The change of width and frequency by varying the experimental variables, such as temperature or isotope effect, provides indispensable knowledge for the dynamical

  10. Synthesis of and evidence for electronic communication within heteromultimetallic tetrakis(NCN-pincer metal)-(metallo)porphyrin hybrids.

    Science.gov (United States)

    Suijkerbuijk, Bart M J M; Tooke, Duncan M; Lutz, Martin; Spek, Anthony L; Jenneskens, Leonardus W; van Koten, Gerard; Klein Gebbink, Robertus J M

    2010-03-05

    Several heteromultimetallic pincer-porphyrin hybrids have been prepared in excellent yields by stepwise metalation of a general precursor, [2H(Br(NCN))(4)], which was designed in such a way so as to guarantee selectivity for either the porphyrin or pincer sites during the metalation steps. First, a metal was introduced in the porphyrin cavity using a metal(II) salt, followed by metalation of the pincer units through oxidative addition to an appropriate metal(0) complex. The resulting multimetallic complexes show an appreciable amount of intramolecular communication between the meso-pincer metal groups and the central metalloporphyrin component. This was manifested in changes of the optical and ligand-binding properties of the metalloporphyrin part upon reactions at the peripheral pincer sites.

  11. Vibrational Action Spectroscopy of Solids: New Surface-Sensitive Technique

    Science.gov (United States)

    Wu, Zongfang; Płucienik, Agata; Feiten, Felix E.; Naschitzki, Matthias; Wachsmann, Walter; Gewinner, Sandy; Schöllkopf, Wieland; Staemmler, Volker; Kuhlenbeck, Helmut; Freund, Hans-Joachim

    2017-09-01

    Vibrational action spectroscopy employing infrared radiation from a free-electron laser has been successfully used for many years to study the vibrational and structural properties of gas phase aggregates. Despite the high sensitivity of this method no relevant studies have yet been conducted for solid sample surfaces. We have set up an experiment for the application of this method to such targets, using infrared light from the free-electron laser of the Fritz Haber Institute. In this Letter, we present first results of this technique with adsorbed argon and neon atoms as messengers. We were able to detect surface-located vibrations of a thin V2O3(0 0 0 1 ) film on Au(111) as well as adsorbate vibrations, demonstrating that this method is highly surface sensitive. We consider that the dominant channel for desorption of the messenger atoms is direct inharmonic vibrational coupling, which is essentially insensitive to subsurface or bulk vibrations. Another channel is thermal desorption due to sample heating by absorption of infrared light. The high surface sensitivity of the nonthermal channel and its insensitivity to subsurface modes makes this technique an ideal tool for the study of surface-located vibrations.

  12. The diffraction signatures of individual vibrational modes in polyatomic molecules

    Science.gov (United States)

    Ryu, Seol; Weber, Peter M.; Stratt, Richard M.

    2000-01-01

    Though one normally thinks of single-molecule diffraction studies as tools for eliciting molecular geometry, molecular diffraction patterns are really the Fourier transforms of complete molecular wave functions. There is thus at least the possibility of imaging the vibrational wave functions of polyatomic molecules by means of a pump-probe diffraction experiment: the pump laser could prepare a specific vibrational state and an electron or x-ray could then be diffracted off the molecule some short time later. The present paper develops the general theory of diffraction signatures for individual vibrational wave functions in polyatomic molecules and investigates the feasibility of seeing such signatures experimentally using the example of a linear triatomic molecule modeled after CS2. Although aligned molecules in specific vibrational quantum states turn out to exhibit very characteristic diffraction signatures, the signatures of the vibrational wave functions are partially washed out for the complete isotropy expected from gas phase molecules. Nonetheless, it is possible to design a diffraction experiment using a pump-dump sequence with a polarized laser beam which will select a nonisotropic sample of vibrationally excited molecules. We show that the resulting level of anisotropy should enhance the diffraction signature, helping to distinguish different vibrational components. These model calculations therefore suggest the possibility of observing the dynamics of vibrational wave packets using experimentally realizable diffraction techniques.

  13. 1. Medicinal chemistry of a small molecule drug lead: Tamoxilog 2. Electronic communication through ruthenium nanoparticles: Synthesis of custom ligands and nanoparticles

    Science.gov (United States)

    Zuckerman, Nathaniel Benjamin

    1. Compound NSC-670224, previously shown to be toxic to Saccharomyces cerevisiae at low micromolar concentrations, potentially acts via a mechanism of action related to that of tamoxifen (NSC 180973), a widely utilized breast cancer drug. The structure of NSC-670224, previously thought to be a 2,4-dichloro arene, was established as the 3,4-dichloro arene, and a focused library of analogues were synthesized and biologically evaluated in conjunction with the UCSC Chemical Screening Center. The synthesis of a biotinylated affinity probe was also completed in order to extract the protein target(s) of NSC-670224 from yeast and human cell lines in collaboration with the Hartzog lab (UCSC MCD Biology) 2. Stabilization of ruthenium nanoparticles (Ru NPs) through carbene bound ligands has led to a simple and effective means to generate new materials with unique optoelectronic properties. The affinity of freshly prepared Ru NPs to diazo compounds, specifically octyl diazoacetate (ODA), provides a robust nanostructure that can be further functionalized via metathesis of terminal olefins to generate these unique materials. Carbene-stabilized Ru NPs have provided insights into the nature of extended conjugation and intraparticle charge delocalization through covalently bound probes (e.g., ferrocene and pyrene). The growing interest to study electronic communication through Ru NPs has lead to collaborative, multidisciplinary efforts between analytical (Shaowei Chen lab, UCSC), theoretical (Haobin Wang Lab, NMSU), and synthetic organic chemists (Konopelski Lab, UCSC). With this powerful collaboration, new methods to generate stabilized Ru NPs, testing theory with experiment, and efficient means to functionalize NPs have been investigated. The syntheses of custom ligands and their applications to nanoparticle-mediated electronic communication are reported.

  14. Assessing the impact of the introduction of an electronic hospital discharge system on the completeness and timeliness of discharge communication: a before and after study.

    Science.gov (United States)

    Mehta, Rajnikant L; Baxendale, Bryn; Roth, Katie; Caswell, Victoria; Le Jeune, Ivan; Hawkins, Jack; Zedan, Haya; Avery, Anthony J

    2017-09-05

    Hospital discharge summaries are a key communication tool ensuring continuity of care between primary and secondary care. Incomplete or untimely communication of information increases risk of hospital readmission and associated complications. The aim of this study was to evaluate whether the introduction of a new electronic discharge system (NewEDS) was associated with improvements in the completeness and timeliness of discharge information, in Nottingham University Hospitals NHS Trust, England. A before and after longitudinal study design was used. Data were collected using the gold standard auditing tool from the Royal College of Physicians (RCP). This tool contains a checklist of 57 items grouped into seven categories, 28 of which are classified as mandatory by RCP. Percentage completeness (out of the 28 mandatory items) was considered to be the primary outcome measure. Data from 773 patients discharged directly from the acute medical unit over eight-week long time periods (four before and four after the change to the NewEDS) from August 2010 to May 2012 were extracted and evaluated. Results were summarised by effect size on completeness before and after changeover to NewEDS respectively. The primary outcome variable was represented with percentage of completeness score and a non-parametric technique was used to compare pre-NewEDS and post-NewEDS scores. The changeover to the NewEDS resulted in an increased completeness of discharge summaries from 60.7% to 75.0% (p introduction of a NewEDS was associated with a significant improvement in the completeness and timeliness of hospital discharge communication.

  15. Clinician user involvement in the real world: Designing an electronic tool to improve interprofessional communication and collaboration in a hospital setting.

    Science.gov (United States)

    Tang, Terence; Lim, Morgan E; Mansfield, Elizabeth; McLachlan, Alexander; Quan, Sherman D

    2018-02-01

    User involvement is vital to the success of health information technology implementation. However, involving clinician users effectively and meaningfully in complex healthcare organizations remains challenging. The objective of this paper is to share our real-world experience of applying a variety of user involvement methods in the design and implementation of a clinical communication and collaboration platform aimed at facilitating care of complex hospitalized patients by an interprofessional team of clinicians. We designed and implemented an electronic clinical communication and collaboration platform in a large community teaching hospital. The design team consisted of both technical and healthcare professionals. Agile software development methodology was used to facilitate rapid iterative design and user input. We involved clinician users at all stages of the development lifecycle using a variety of user-centered, user co-design, and participatory design methods. Thirty-six software releases were delivered over 24 months. User involvement has resulted in improvement in user interface design, identification of software defects, creation of new modules that facilitated workflow, and identification of necessary changes to the scope of the project early on. A variety of user involvement methods were complementary and benefited the design and implementation of a complex health IT solution. Combining these methods with agile software development methodology can turn designs into functioning clinical system to support iterative improvement. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

  16. Optomechanical proposal for monitoring microtubule mechanical vibrations

    Czech Academy of Sciences Publication Activity Database

    Barzanjeh, Sh.; Salari, V.; Tuszynski, J. A.; Cifra, Michal; Simon, C.

    2017-01-01

    Roč. 96, č. 1 (2017), č. článku 012404. ISSN 2470-0045 R&D Projects: GA ČR(CZ) GA15-17102S Grant - others:AV ČR(CZ) SAV-15-22 Program:Bilaterální spolupráce Institutional support: RVO:67985882 Keywords : Vibrational modes * Microtubule * Resonance frequencies Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 2.366, year: 2016

  17. Nonlinear thermoelectric properties of molecular junctions with vibrational coupling

    DEFF Research Database (Denmark)

    Leijnse, Martin Christian; Wegewijs, M. R.; Flensberg, Karsten

    2010-01-01

    We present a detailed study of the nonlinear thermoelectric properties of a molecular junction, represented by a dissipative Anderson-Holstein model. A single-orbital level with strong Coulomb interaction is coupled to a localized vibrational mode and we account for both electron and phonon...... conditions, which are found to be qualitatively changed by the presence of the vibrational mode. Based on this study of a generic model system, we discuss the desirable properties of molecular junctions for thermoelectric applications....

  18. An investigation on structural, vibrational and nonlinear optical ...

    Indian Academy of Sciences (India)

    The electron rich regions residing on all the oxygen atoms O1, O1W, O2, O3, and O3W represent the electronegative regions and so, these are the binding sites for electrophilic attack. The values of HOMO, LUMO and Frontier orbital energy gap are given in table 2. 3.4 Vibrational Assignments. 3.4a C-H Vibration: Generally, ...

  19. Vibrational spectra, electronic absorption, nonlinear optical properties, evaluation of bonding, chemical reactivity and thermodynamic properties of ethyl 4-(1-(2-(hydrazinecarbonothioyl)hydrazono)ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate molecule by ab initio HF and density functional methods.

    Science.gov (United States)

    Singh, R N; Rawat, Poonam; Sahu, Sangeeta

    2015-01-25

    In this work, detailed vibrational spectral analysis of ethyl 4-(1-(2-(hydrazinecarbonothioyl)hydrazono)ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (EHCHEDPC) molecule has been carried out using FT-IR spectroscopy and potential energy distribution (PED). Theoretical calculations were performed by ab initio RHF and density functional theory (DFT) method, using 6-31G(d,p) and 6-311+G(d,p) basis sets. The other carried outwork cover: structural, thermodynamic properties, electronic transitions, bonding, multiple interaction, chemical reactivity and hyperpolarizability analysis. The results of the calculation were applied to the simulated spectra of (EHCHEDPC), which show excellent agreement with observed spectra. The vibrational analysis shows red shift in both group, the proton donor (pyrrole N-H) and proton acceptor (C=O of ester) indicating the presence of intermolecular hydrogen bonding. Time dependent density functional theory (TD-DFT) has been used to find electronic excitations and their nature. The results of natural bond orbital (NBOs) analysis show the charges transfer and delocalization in various intra- and intermolecular interactions. The binding energy of intermolecular multiple interactions is calculated to be 12.54 kcal mol(-1) using QTAIM calculation. The electronic descriptors analyses reveal the investigated molecule used as precursor for heterocyclic derivatives synthesis. First hyperpolarizability (β0) has been computed to evaluate non-linear optical (NLO) response. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. Electron scattering from the octupole band in /sup 238/U

    Energy Technology Data Exchange (ETDEWEB)

    Hirsch, A.; Creswell, C.; Bertozzi, W.; Heisenberg, J.; Hynes, M.V.; Kowalski, S.; Miska, H.; Norum, B.; Rad, F.N.; Sargent, C.P.; Sasanuma, T.; Turchinetz, W.

    1978-03-06

    A simple model for nuclear surface vibrations in permanently deformed nuclei does well in reproducing electron scattering cross sections of rotational levels built on a K/sup ..pi../= 0/sup -/ intrinsic octupole vibration in /sup 238/U.