WorldWideScience

Sample records for molecular electronic systems

  1. Photoelectrochemical solar conversion systems molecular and electronic aspects

    CERN Document Server

    Munoz, Andres G

    2012-01-01

    Providing new insights into the molecular and electronic processes involved in the conversion of sunlight into chemical products, Photoelectrochemical Solar Conversion Systems: Molecular and Electronic Aspects begins with an historical overview and a survey of recent developments in the electrochemistry of semiconductors and spectroscopic techniques. It then provides a comprehensive introduction to the science of conversion cells, reviews current issues and potential directions, and covers a wide range of materials from organic to inorganic cells.Employing a tutorial organization with balanced

  2. Energy Transformation in Molecular Electronic Systems

    Energy Technology Data Exchange (ETDEWEB)

    Kasha, Michael

    1999-05-17

    This laboratory has developed many new ideas and methods in the electronic spectroscopy of molecules. This report covers the contract period 1993-1995. A number of the projects were completed in 1996, and those papers are included in the report. The DOE contract was terminated at the end of 1995 owing to a reorganizational change eliminating nationally the projects under the Office of Health and Environmental Research, U. S. Department of Energy.

  3. Molecular Electronics

    DEFF Research Database (Denmark)

    Jennum, Karsten Stein

    This thesis includes the synthesis and characterisation of organic compounds designed for molecular electronics. The synthesised organic molecules are mainly based on two motifs, the obigo(phenyleneethynylenes) (OPE)s and tetrathiafulvalene (TTF) as shown below. These two scaffolds (OPE and TTF......) are chemically merged together to form cruciform-like structures that are an essential part of the thesis. The cruciform molecules were subjected to molecular conductance measurements to explore their capability towards single-crystal field-effect transistors (Part 1), molecular wires, and single electron......, however, was obtained by a study of a single molecular transistor. The investigated OPE5-TTF compound was captured in a three-terminal experiment, whereby manipulation of the molecule’s electronic spin was possible in different charge states. Thus, we demonstrated how the cruciform molecules could...

  4. Molecular Electronics

    DEFF Research Database (Denmark)

    Jennum, Karsten Stein

    ) are chemically merged together to form cruciform-like structures that are an essential part of the thesis. The cruciform molecules were subjected to molecular conductance measurements to explore their capability towards single-crystal field-effect transistors (Part 1), molecular wires, and single electron......This thesis includes the synthesis and characterisation of organic compounds designed for molecular electronics. The synthesised organic molecules are mainly based on two motifs, the obigo(phenyleneethynylenes) (OPE)s and tetrathiafulvalene (TTF) as shown below. These two scaffolds (OPE and TTF......, however, was obtained by a study of a single molecular transistor. The investigated OPE5-TTF compound was captured in a three-terminal experiment, whereby manipulation of the molecule’s electronic spin was possible in different charge states. Thus, we demonstrated how the cruciform molecules could...

  5. Simple molecules as benchmark systems for molecular electronics

    NARCIS (Netherlands)

    Djukić, Darko

    2006-01-01

    In society there is a constant urge to improve existing devices and the level of success is perhaps the easiest to observe in the world of electronic devices. The complexity, functionality and reliability of these machines has increased enormously, but it approaches its limits. A new giant step whic

  6. Photophysical Properties on Functional Pi-Electronic Molecular Systems

    Science.gov (United States)

    2012-08-01

    electronic delocalization associated chemical stability and structural distortion. As a rare example, Latos-Grażyński et al. reported a cationic palladium ...porphyrins. Interestingly, the yields of 8 and 9 were temperature dependent; 33 and 17% with the recovery of 7 (45%) in the reaction at 0 °C for 3 h

  7. Tuning intermetallic electronic coupling in polyruthenium systems via molecular architecture

    Indian Academy of Sciences (India)

    Sandeep Ghumaan; Goutam Kumar Lahiri

    2006-11-01

    A large number of polynuclear ruthenium complexes encompassing selective combinations of spacer (bridging ligand, BL) and ancillary (AL) functionalities have been designed. The extent of intermetallic electronic communication in mixed-valent states and the efficacy of the ligand frameworks towards the tuning of coupling processes have been scrutinised via structural, spectroelectrochemical, EPR, magnetic and theoretical investigations. Moreover, the sensitive oxidation state features in the complexes of non-innocent quinonoid bridging moieties have also been addressed.

  8. Modeling of molecular photocells: Application to two-level photovoltaic system with electron-hole interaction.

    Science.gov (United States)

    Nemati Aram, Tahereh; Anghel-Vasilescu, Petrutza; Asgari, Asghar; Ernzerhof, Matthias; Mayou, Didier

    2016-09-28

    We present a novel simple model to describe molecular photocells where the energy conversion process takes place by a single molecular donor-acceptor complex attached to electrodes. By applying quantum scattering theory, an open quantum system method, the coherent molecular photocell is described by a wave function. We analyze photon absorption, energy conversion, and quantum yield of a molecular photocell by considering the effects of electron-hole interaction and non-radiative recombination. We model the exciton creation, dissociation, and subsequent effects on quantum yield in the energy domain. We find that depending on the photocell structure, the electron-hole interaction can normally decrease or abnormally increase the cell efficiency. The proposed model helps to understand the mechanisms of molecular photocells, and it can be used to optimize their yield.

  9. Time-dependent theoretical treatments of the dynamics of electrons and nuclei in molecular systems

    Science.gov (United States)

    Deumens, E.; Diz, A.; Longo, R.; Öhrn, Y.

    1994-07-01

    An overview is presented of methods for time-dependent treatments of molecules as systems of electrons and nuclei. The theoretical details of these methods are reviewed and contrasted in the light of a recently developed time-dependent method called electron-nuclear dynamics. Electron-nuclear dynamics (END) is a formulation of the complete dynamics of electrons and nuclei of a molecular system that eliminates the necessity of constructing potential-energy surfaces. Because of its general formulation, it encompasses many aspects found in other formulations and can serve as a didactic device for clarifying many of the principles and approximations relevant in time-dependent treatments of molecular systems. The END equations are derived from the time-dependent variational principle applied to a chosen family of efficiently parametrized approximate state vectors. A detailed analysis of the END equations is given for the case of a single-determinantal state for the electrons and a classical treatment of the nuclei. The approach leads to a simple formulation of the fully nonlinear time-dependent Hartree-Fock theory including nuclear dynamics. The nonlinear END equations with the ab initio Coulomb Hamiltonian have been implemented at this level of theory in a computer program, ENDyne, and have been shown feasible for the study of small molecular systems. Implementation of the Austin Model 1 semiempirical Hamiltonian is discussed as a route to large molecular systems. The linearized END equations at this level of theory are shown to lead to the random-phase approximation for the coupled system of electrons and nuclei. The qualitative features of the general nonlinear solution are analyzed using the results of the linearized equations as a first approximation. Some specific applications of END are presented, and the comparison with experiment and other theoretical approaches is discussed.

  10. 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.

  11. An analytic approach to 2D electronic PE spectra of molecular systems

    Energy Technology Data Exchange (ETDEWEB)

    Szoecs, V., E-mail: szocs@fns.uniba.sk [Institute of Chemistry, Comenius University, Mlynska dolina CH2, 842 15 Bratislava (Slovakia)

    2011-05-26

    Graphical abstract: The three-pulse photon echo (3P-PE) spectra of finite molecular systems using direct calculation from electronic Hamiltonians allows peak classification from 3P-PE spectra dynamics. Display Omitted Highlights: {yields} RWA approach to electronic photon echo. {yields} A straightforward calculation of 2D electronic spectrograms in finite molecular systems. {yields} Importance of population time dynamics in relation to inter-site coherent coupling. - Abstract: The three-pulse photon echo (3P-PE) spectra of finite molecular systems and simplified line broadening models is presented. The Fourier picture of a heterodyne detected three-pulse rephasing PE signal in the {delta}-pulse limit of the external field is derived in analytic form. The method includes contributions of one and two-excitonic states and allows direct calculation of Fourier PE spectrogram from corresponding Hamiltonian. As an illustration, the proposed treatment is applied to simple systems, e.g. 2-site two-level system (TLS) and n-site TLS model of photosynthetic unit. The importance of relation between Fourier picture of 3P-PE dynamics (corresponding to nonzero population time, T) and coherent inter-state coupling is emphasized.

  12. Electronics and electronic systems

    CERN Document Server

    Olsen, George H

    1987-01-01

    Electronics and Electronic Systems explores the significant developments in the field of electronics and electronic devices. This book is organized into three parts encompassing 11 chapters that discuss the fundamental circuit theory and the principles of analog and digital electronics. This book deals first with the passive components of electronic systems, such as resistors, capacitors, and inductors. These topics are followed by a discussion on the analysis of electronic circuits, which involves three ways, namely, the actual circuit, graphical techniques, and rule of thumb. The remaining p

  13. A hybrid approach to simulation of electron transfer in complex molecular systems

    Science.gov (United States)

    Kubař, Tomáš; Elstner, Marcus

    2013-01-01

    Electron transfer (ET) reactions in biomolecular systems represent an important class of processes at the interface of physics, chemistry and biology. The theoretical description of these reactions constitutes a huge challenge because extensive systems require a quantum-mechanical treatment and a broad range of time scales are involved. Thus, only small model systems may be investigated with the modern density functional theory techniques combined with non-adiabatic dynamics algorithms. On the other hand, model calculations based on Marcus's seminal theory describe the ET involving several assumptions that may not always be met. We review a multi-scale method that combines a non-adiabatic propagation scheme and a linear scaling quantum-chemical method with a molecular mechanics force field in such a way that an unbiased description of the dynamics of excess electron is achieved and the number of degrees of freedom is reduced effectively at the same time. ET reactions taking nanoseconds in systems with hundreds of quantum atoms can be simulated, bridging the gap between non-adiabatic ab initio simulations and model approaches such as the Marcus theory. A major recent application is hole transfer in DNA, which represents an archetypal ET reaction in a polarizable medium. Ongoing work focuses on hole transfer in proteins, peptides and organic semi-conductors. PMID:23883952

  14. [Conformation motion equation and primitive molecular machines for electron (ion) transport in biological systems].

    Science.gov (United States)

    Shaĭtan, K V; Rubin, A B

    1982-01-01

    A general theory of electron-conformation interactions and correlation between electron transfer rates and conformational mobility are discussed on the basis of a stochastic model of protein dynamics. A set of equations is developed and solved for primitive molecular "machines". Estimation of structural parameters for the reduction of the secondary acceptor in bacterial photosynthesis is given.

  15. Simulations of one- and two-electron systems by Bead-Fourier path integral molecular dynamics

    Science.gov (United States)

    Ivanov, Sergei D.; Lyubartsev, Alexander P.

    2005-07-01

    The Bead-Fourier path integral molecular dynamics technique introduced earlier [S. D. Ivanov, A. P. Lyubartsev, and A. Laaksonen, Phys. Rev. E 67 066710 (2003)] is applied for simulation of electrons in the simplest molecules: molecular hydrogen, helium atom, and their ions. Special attention is paid to the correct description of electrons in the core region of a nucleus. In an attempt to smooth the Coulomb potential at small distances, a recipe is suggested. The simulation results are in excellent agreement with the analytical solution for the "harmonic helium atom", as well as with the vibrational potential of the H2 molecule and He ionization energies. It is demonstrated, that the Bead-Fourier path integral molecular dynamics technique is able to provide the accuracy required for the description of electron structure and chemical bonds in cases when electron exchange effects need not be taken into account.

  16. Electronic communication in tetrathiafulvalene (TTF)/C60 systems: toward molecular solar energy conversion materials?

    Science.gov (United States)

    Martín, Nazario; Sánchez, Luis; Herranz, María Angeles; Illescas, Beatriz; Guldi, Dirk M

    2007-10-01

    The covalent connection of the electron acceptor C 60 to p-quinonoid pi-extended tetrathiafulvalenes (exTTFs) has allowed for the preparation of new photo- and electroactive conjugates able to act as artificial photosynthetic systems and active molecular materials in organic photovoltaics. The gain of aromaticity undergone by the pi-extended TTF unit in the oxidation process results in highly stabilized radical ion pairs, namely, C 60 (*-)/exTTF (*+). Lifetimes for such charge-separated states, ranging from a few nanoseconds to hundreds of microseconds, have been achieved by rationally modifying the nature of the chemical spacers. These long-lived radical pairs are called to play an important role for the conversion of sunlight into chemical or electrical power.

  17. NATO Advanced Study Institute on Lower-Dimensional Systems and Molecular Electronics

    CERN Document Server

    Day, Peter; Papavassiliou, George

    1990-01-01

    This volume represents the written account of the NATO Advanced Study Institute "Lower-Dimensional Systems and Molecular Electronics" held at Hotel Spetses, Spetses Island, Greece from 12 June to 23 June 1989. The goal of the Institute was to demonstrate the breadth of chemical and physical knowledge that has been acquired in the last 20 years in inorganic and organic crystals, polymers, and thin films, which exhibit phenomena of reduced dimensionality. The interest in these systems started in the late 1960's with lower-dimensional inorganic conductors, in the early 1970's with quasi-one-dimensional crystalline organic conductors. which by 1979 led to the first organic superconductors, and, in 1977, to the fITSt conducting polymers. The study of monolayer films (Langmuir-Blodgett films) had progressed since the 1930's, but reached a great upsurge in . the early 1980's. The pursuit of non-linear optical phenomena became increasingly popular in the early 1980's, as the attention turned from inorganic crystals t...

  18. Towards graphyne molecular electronics.

    Science.gov (United States)

    Li, Zhihai; Smeu, Manuel; Rives, Arnaud; Maraval, Valérie; Chauvin, Remi; Ratner, Mark A; Borguet, Eric

    2015-02-20

    α-Graphyne, a carbon-expanded version of graphene ('carbo-graphene') that was recently evidenced as an alternative zero-gap semiconductor, remains a theoretical material. Nevertheless, using specific synthesis methods, molecular units of α-graphyne ('carbo-benzene' macrocycles) can be inserted between two anilinyl (4-NH2-C6H4)-anchoring groups that allow these fragments to form molecular junctions between gold electrodes. Here, electrical measurements by the scanning tunnelling microscopy (STM) break junction technique and electron transport calculations are carried out on such a carbo-benzene, providing unprecedented single molecule conductance values: 106 nS through a 1.94-nm N-N distance, essentially 10 times the conductance of a shorter nanographenic hexabenzocoronene analogue. Deleting a C4 edge of the rigid C18 carbo-benzene circuit results in a flexible 'carbo-butadiene' molecule that has a conductance 40 times lower. Furthermore, carbo-benzene junctions exhibit field-effect transistor behaviour when an electrochemical gate potential is applied, opening the way for device applications. All the results are interpreted on the basis of theoretical calculations.

  19. Time-dependent density functional theory study on direction-dependent electron and hole transfer processes in molecular systems.

    Science.gov (United States)

    Partovi-Azar, Pouya; Kaghazchi, Payam

    2017-04-15

    We report on real-time time-dependent density functional theory calculations on direction-dependent electron and hole transfer processes in molecular systems. As a model system, we focus on α-sulfur. It is shown that time scale of the electron transfer process from a negatively charged S8 molecule to a neighboring neutral monomer is comparable to that of a strong infrared-active molecular vibrations of the dimer with one negatively charged monomer. This results in a strong coupling between the electrons and the nuclei motion which eventually leads to S8 ring opening before the electron transfer process is completed. The open-ring structure is found to be stable. The similar infrared-active peak in the case of hole transfer, however, is shown to be very weak and hence no significant scattering by the nuclei is possible. The presented approach to study the charge transfer processes in sulfur has direct applications in the increasingly growing research field of charge transport in molecular systems. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  20. Exploring coherent transport through π-stacked systems for molecular electronic devices

    DEFF Research Database (Denmark)

    Li, Qian; Solomon, Gemma

    2014-01-01

    transport and thermoelectric response in the π-stacked structures by investigating five representative stacked molecular junctions. We found that a π-stacked system of two substituted anthracenes exhibits good thermopower and a high power factor, suggesting that increased conjugation can enhance...

  1. Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structure

    Science.gov (United States)

    Nishimoto, Yoshio; Irle, Stephan

    2017-01-01

    Quantum chemical simulation of infrared (IR) and Raman spectra for molecules with open-shell, radical, or multiradical electronic structure represents a major challenge. We report analytic second-order geometrical derivatives of the Mermin free energy for the second-order self-consistent-charge density-functional tight-binding (DFTB2) method with fractional occupation numbers (FONs). This new method is applied to the evaluation of Nsbnd O radical stretching modes in various open-shell molecules and to the prediction of the evolution of IR and Raman spectra of graphene nanoribbons with increasing molecular size.

  2. Vibrational vs. electronic coherences in 2D spectrum of molecular systems

    CERN Document Server

    Butkus, Vytautas; Valkunas, Leonas; Abramavicius, Darius

    2012-01-01

    The two-dimensional spectroscopy has recently revealed oscillatory behavior of excitation dynamics in molecular systems. However, in the majority of cases it is strongly debated if excitonic or vibrational wavepackets, or evidences of quantum transport have been observed. In this letter, the method for distinguishing between vibrational and excitonic wavepacket motion is presented, based on the phase and amplitude relationships of oscillations of distinct peaks, which has been revealed using fundamental analysis of two-dimensional spectrum of two representative systems.

  3. R-matrix-incorporating-time theory of one-electron atomic and molecular systems in intense laser fields

    Science.gov (United States)

    Broin, Cathal Ó.; Nikolopoulos, L. A. A.

    2017-02-01

    In this thesis tutorial we discuss the R-matrix-incorporating-time ab initio theoretical framework for the solution of the time-dependent Schrödinger equation of one-electron atomic and molecular systems under strong electromagnetic fields. Within this approach, a division-of-space method is developed with the configuration space of the electron’s coordinates separated over two regions, the inner and outer regions. In the inner region the quantum system’s time-dependent wavefunction is expanded on the eigenstate basis set of its field-free Hamiltonian representation while in the outer region its grid representation is considered. The present tutorial describes in detail the theoretical formulation for one-electron quantum systems. Example calculations are discussed for atomic hydrogen, H, and the molecular hydrogen ion, {{{H}}}2+, in intense laser fields.

  4. Molecular electronic junction transport

    DEFF Research Database (Denmark)

    Solomon, Gemma C.; Herrmann, Carmen; Ratner, Mark

    2012-01-01

    Whenasinglemolecule,oracollectionofmolecules,isplacedbetween two electrodes and voltage is applied, one has a molecular transport junction. We discuss such junctions, their properties, their description, and some of their applications. The discussion is qualitative rather than quantitative, and f...

  5. Interatomic Coulombic electron capture in atomic, molecular, and quantum dot systems

    Directory of Open Access Journals (Sweden)

    Bande Annika

    2015-01-01

    Full Text Available The interatomic Coulombic electron capture (ICEC process has recently been predicted theoretically for clusters of atoms and molecules. For an atom A capturing an electron e(ε it competes with the well known photorecombination, because in an environment of neutral or anionic neighboring atoms B, A can transfer its excess energy in the ultrafast ICEC process to B which is then ionized. The cross section for e(ε + A + B → A− + B+ + e(ε′ has been obtained in an asymptotic approximation based on scattering theory for several clusters [1,2]. It was found that ICEC starts dominating the PR for distances among participating species of nanometers and lower. Therefore, we believe that the ICEC process might be of importance in the atmosphere, in biological systems, plasmas, or in nanostructured materials. As an example for the latter, ICEC has been investigated by means of electron dynamics in a model potential for semiconductor double quantum dots (QDs [3]. In the simplest case one QD captures an electron while the outgoing electron is emitted from the other. The reaction probability for this process was found to be relatively large.

  6. Integrating phenotypic data from electronic patient records with molecular level systems biology

    DEFF Research Database (Denmark)

    Brunak, Søren

    2011-01-01

    Electronic patient records remain a rather unexplored, but potentially rich data source for discovering correlations between diseases. We describe a general approach for gathering phenotypic descriptions of patients from medical records in a systematic and non-cohort dependent manner. By extracti...... Classification of Disease ontology and is therefore in principle language independent. As a use case we show how records from a Danish psychiatric hospital lead to the identification of disease correlations, which subsequently are mapped to systems biology frameworks....

  7. Triazatriangulene as binding group for molecular electronics

    DEFF Research Database (Denmark)

    Wei, Zhongming; Wang, Xintai; Borges, Anders

    2014-01-01

    The triazatriangulene (TATA) ring system was investigated as a binding group for tunnel junctions of molecular wires on gold surfaces. Self-assembled monolayers (SAMs) of TATA platforms with three different lengths of phenylene wires were fabricated, and their electrical conductance was recorded ...... with its high stability and directionality make this binding group very attractive for molecular electronic measurements and devices. (Figure Presented)....

  8. Molecular electronic-structure theory

    CERN Document Server

    Helgaker, Trygve; Jorgensen, Poul

    2013-01-01

    Ab initio quantum chemistry is increasingly paired with computational methods to solve intractable problems in chemistry and molecular physics. Now in a paperback edition, this comprehensive and technical work covers all the important aspects of modern molecular electronic-structure theory, clearly explaining quantum-mechanical methods and applications to molecular equilibrium structure, atomization energies, and reaction enthalpies. Extensive numerical examples illustrate each method described. An excellent resource for researchers in quantum chemistry and anyone interested in the theory and its applications.

  9. A step towards molecular electronics. The ferrocene molecule on a metal-semiconductor system

    Energy Technology Data Exchange (ETDEWEB)

    Schmeidel, Jedrzej Piotr

    2012-05-14

    In the first part, the domain walls on Ag {radical}(3) x {radical}(3) are investigated and structural and electronic model are introduced and discussed. Furthermore, the temperature dependence is investigated, showing the Peierls-type transition along the domain wall chain. In the second part, the high resolution STM data of the local adsorption geometry of FDT on Ag {radical}(3)< x {radical}(3) are presented. The comparison of theoretical results obtained for the molecule, on Ag(lll) and Ag {radical}(3) x {radical}(3) surfaces, with STM measurement at RT, support the chemisorption with thiolate bonds to the Ag trimers on the HCT surface. The molecule is aligned with the Cp-Fe-Cp axis parallel to the surface, while the rotational freedom of the molecule is limited due to chemisorption. The presented adsorption model is supported by experiment and simulation. In the third part, the perfect Ag {radical}(3) x {radical}(3) is prepared and investigated by means of STM, focusing on structural and electronic characteristics. The different reconstructions and amounts of Ag on Si are investigated; the submonolayer amounts, Ag {radical}(3) x {radical}(3) wetting layers, perfect epitaxial layers and multilayer systems. The influence of wetting layer on electronic character of deposited Ag nanostructures is studied. The occurrence of effective single and double barriers in tunnelling microscopy and spectroscopy for the Ag {radical}(3) x <{radical}(3) system is investigated in the monolayer regime by varying the measurement and preparation conditions. The Coulomb Blockade oscillations are found for granular multilayer Ag films, whereas similar structures with existence of Ag {radical}(3) x {radical}(3) show only a single barrier characteristic. The vertical transport properties in this metal/ semiconductor system depend on the structure and bonding on the atomic scale and on the lateral two-dimensional properties of the interface.

  10. Molecular modeling of inelastic electron transport in molecular junctions

    Science.gov (United States)

    Jiang, Jun; Kula, Mathias; Luo, Yi

    2008-09-01

    A quantum chemical approach for the modeling of inelastic electron tunneling spectroscopy of molecular junctions based on scattering theory is presented. Within a harmonic approximation, the proposed method allows us to calculate the electron-vibration coupling strength analytically, which makes it applicable to many different systems. The calculated inelastic electron transport spectra are often in very good agreement with their experimental counterparts, allowing the revelation of detailed information about molecular conformations inside the junction, molecule-metal contact structures, and intermolecular interaction that is largely inaccessible experimentally.

  11. Molecular modeling of inelastic electron transport in molecular junctions

    Energy Technology Data Exchange (ETDEWEB)

    Jiang Jun; Kula, Mathias; Luo Yi [Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm (Sweden)], E-mail: luo@kth.se

    2008-09-17

    A quantum chemical approach for the modeling of inelastic electron tunneling spectroscopy of molecular junctions based on scattering theory is presented. Within a harmonic approximation, the proposed method allows us to calculate the electron-vibration coupling strength analytically, which makes it applicable to many different systems. The calculated inelastic electron transport spectra are often in very good agreement with their experimental counterparts, allowing the revelation of detailed information about molecular conformations inside the junction, molecule-metal contact structures, and intermolecular interaction that is largely inaccessible experimentally.

  12. Combined fragment molecular orbital cluster in molecule approach to massively parallel electron correlation calculations for large systems.

    Science.gov (United States)

    Findlater, Alexander D; Zahariev, Federico; Gordon, Mark S

    2015-04-16

    The local correlation "cluster-in-molecule" (CIM) method is combined with the fragment molecular orbital (FMO) method, providing a flexible, massively parallel, and near-linear scaling approach to the calculation of electron correlation energies for large molecular systems. Although the computational scaling of the CIM algorithm is already formally linear, previous knowledge of the Hartree-Fock (HF) reference wave function and subsequent localized orbitals is required; therefore, extending the CIM method to arbitrarily large systems requires the aid of low-scaling/linear-scaling approaches to HF and orbital localization. Through fragmentation, the combined FMO-CIM method linearizes the scaling, with respect to system size, of the HF reference and orbital localization calculations, achieving near-linear scaling at both the reference and electron correlation levels. For the 20-residue alanine α helix, the preliminary implementation of the FMO-CIM method captures 99.6% of the MP2 correlation energy, requiring 21% of the MP2 wall time. The new method is also applied to solvated adamantine to illustrate the multilevel capability of the FMO-CIM method.

  13. Molecular electronic-structure theory

    CERN Document Server

    Helgaker, Trygve; Olsen, Jeppe

    2014-01-01

    Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluati

  14. Molecular ferroelectrics: where electronics meet biology.

    Science.gov (United States)

    Li, Jiangyu; Liu, Yuanming; Zhang, Yanhang; Cai, Hong-Ling; Xiong, Ren-Gen

    2013-12-28

    In the last several years, we have witnessed significant advances in molecular ferroelectrics, with the ferroelectric properties of molecular crystals approaching those of barium titanate. In addition, ferroelectricity has been observed in biological systems, filling an important missing link in bioelectric phenomena. In this perspective, we will present short historical notes on ferroelectrics, followed by an overview of the fundamentals of ferroelectricity. The latest developments in molecular ferroelectrics and biological ferroelectricity will then be highlighted, and their implications and potential applications will be discussed. We close by noting molecular ferroelectric as an exciting frontier between electronics and biology, and a number of challenges ahead are also described.

  15. Energy transformation in molecular electronic systems. Progress report, December 1, 1981-November 30, 1982

    Energy Technology Data Exchange (ETDEWEB)

    Kasha, M.

    1982-01-01

    Summaries are presented of studies on: molecular translational-rotovibronic Hamiltonians for nonlinear and linear molecules, singlet oxygen in potassium superoxide-water, proton-transfer spectroscopy of water in chromones, mechanism of 4-level molecular lasers, and cationic/anionic potential in proton-transfer spectroscopy. (DLC)

  16. Nanotechnology Review: Molecular Electronics to Molecular Motors

    Science.gov (United States)

    Srivastava, Deepak; Saini, Subhash (Technical Monitor)

    1998-01-01

    Reviewing the status of current approaches and future projections, as already published in scientific journals and books, the talk will summarize the direction in which computational and experimental nanotechnologies are progressing. Examples of nanotechnological approaches to the concepts of design and simulation of carbon nanotube based molecular electronic and mechanical devices will be presented. The concepts of nanotube based gears and motors will be discussed. The above is a non-technical review talk which covers long term precompetitive basic research in already published material that has been presented before many US scientific meeting audiences.

  17. Dynamical mechanism of charge separation by photoexcited generation of proton-electron pairs in organic molecular systems. A nonadiabatic electron wavepacket dynamics study

    Science.gov (United States)

    Yamamoto, Kentaro; Takatsuka, Kazuo

    2016-08-01

    In this perspective article, we review, along with presenting new results, a series of our theoretical analyses on the excited-state mechanism of charge separation (proton-electron pair creation) relevant to the photoinduced water-splitting reaction (2H2O → 4H+ + 4e- + O2) in organic and biological systems, which quite often includes Mn clusters in various molecular configurations. The present mechanism is conceived to be universal in the triggering process of the photoexcited water splitting dynamics. In other words, any Mn-based catalytic charge separation is quite likely to be initiated according to this mechanism. As computationally tractable yet realistic models, we examine a series of systems generally expressed as X-Mn-OH2⋯A, where X = (OH, Ca(OH)3) and A = (N-methylformamidine, guanidine, imidazole or ammonia cluster) in terms of the theory of nonadiabatic electron wavepacket dynamics. We first find both an electron and a proton are simultaneously transferred to the acceptors through conical intersections upon photoexcitation. In this mechanism, the electron takes different pathways from that of the proton and reaches the densely lying Rydberg-like states of the acceptors in the end, thereby inducing charge separation. Therefore the presence of the Rydberg-like diffused unoccupied states as an electron acceptor is critical for this reaction to proceed. We also have found another crucial nonadiabatic process that deteriorates the efficiency of charge separation by rendering the created pair of proton and electron back to the originally donor site through the states of d-d band originated from Mn atom. Repetition of this process gradually annihilates the created pair of proton and electron in a way different from the usual charge recombination process. We address this dynamics by means of our proposed path-branching representation. The dynamical roles of a doped Ca atom are also uncovered, which are relevant to controlling the pathways of electron

  18. Transient Dynamics in Molecular Junctions: Coherent Bichromophoric Molecular Electron Pumps

    OpenAIRE

    2010-01-01

    The possibility of using single molecule junctions as electron pumps for energy conversion and storage is considered. It is argued that the small dimensions of these systems enable to make use of unique intra-molecular quantum coherences in order to pump electrons between two leads and to overcome relaxation processes which tend to suppress the pumping efficiency. In particular, we demonstrate that a selective transient excitation of one chromophore in a bi-chromophoric donor-bridge-acceptor ...

  19. Electron transport in molecular junctions

    DEFF Research Database (Denmark)

    Jin, Chengjun

    This thesis addresses the electron transport in molecular junctions, focusing on the energy level alignment and correlation effects. Various levels of theory have been applied to study the structural and electronic effects in different molecular junctions, starting from the single particle density...... charge position are in quantitative agreement with the experiments, while pure DFT is not. This is the consequence of the accurate energy level alignment, where the DFT+∑ method corrects the self-interaction error in the standard DFT functional and uses a static image charge model to include the image...... charge effect on the energy level renormalization. Additionally, the gating of the 4,4’-bipyridine (44BP) molecule contacted to either Ni or Au electrodes has been investigated. Here it is found that the gating mechanism is conceptually different between two cases. In the case of Ni contacts where...

  20. Carbon Nanotubes: Molecular Electronic Components

    Science.gov (United States)

    Srivastava, Deepak; Saini, Subhash; Menon, Madhu

    1997-01-01

    The carbon Nanotube junctions have recently emerged as excellent candidates for use as the building blocks in the formation of nanoscale molecular electronic networks. While the simple joint of two dissimilar tubes can be generated by the introduction of a pair of heptagon-pentagon defects in an otherwise perfect hexagonal graphene sheet, more complex joints require other mechanisms. In this work we explore structural characteristics of complex 3-point junctions of carbon nanotubes using a generalized tight-binding molecular-dynamics scheme. The study of pi-electron local densities of states (LDOS) of these junctions reveal many interesting features, most prominent among them being the defect-induced states in the gap.

  1. Carbon Nanotube Based Molecular Electronics

    Science.gov (United States)

    Srivastava, Deepak; Saini, Subhash; Menon, Madhu

    1998-01-01

    Carbon nanotubes and the nanotube heterojunctions have recently emerged as excellent candidates for nanoscale molecular electronic device components. Experimental measurements on the conductivity, rectifying behavior and conductivity-chirality correlation have also been made. While quasi-one dimensional simple heterojunctions between nanotubes with different electronic behavior can be generated by introduction of a pair of heptagon-pentagon defects in an otherwise all hexagon graphene sheet. Other complex 3- and 4-point junctions may require other mechanisms. Structural stability as well as local electronic density of states of various nanotube junctions are investigated using a generalized tight-binding molecular dynamics (GDBMD) scheme that incorporates non-orthogonality of the orbitals. The junctions investigated include straight and small angle heterojunctions of various chiralities and diameters; as well as more complex 'T' and 'Y' junctions which do not always obey the usual pentagon-heptagon pair rule. The study of local density of states (LDOS) reveal many interesting features, most prominent among them being the defect-induced states in the gap. The proposed three and four pointjunctions are one of the smallest possible tunnel junctions made entirely of carbon atoms. Furthermore the electronic behavior of the nanotube based device components can be taylored by doping with group III-V elements such as B and N, and BN nanotubes as a wide band gap semiconductor has also been realized in experiments. Structural properties of heteroatomic nanotubes comprising C, B and N will be discussed.

  2. Electronic Correlations in Electron Transfer Systems

    Science.gov (United States)

    Bulla, Ralf; Tornow, Sabine; Anders, Frithjof

    Electron transfer processes play a central role in many chemical and biological systems. Already the transfer of a single electron from the donor to the acceptor can be viewed as a complicated many-body problem, due to the coupling of the electron to the infinitely many environmental degrees of freedom, realized by density fluctuations of the solvent or molecular vibrations of the protein matrix. We focus on the quantum mechanical modelling of two-electron transfer processes whose dynamics is governed by the Coulomb interaction between the electrons as well as the environmental degrees of freedoms represented by a bosonic bath. We identify the regime of parameters in which concerted transfer of the two electrons occurs and discuss the influence of the Coulomb repulsion and the coupling strength to the environment on the electron transfer rate. Calculations are performed using the non-perturbative numerical renormalization group approach for both equilibrium and non-equilibrium properties.

  3. Photoinduced interfacial electron transfer and lateral charge transport in molecular donor-acceptor photovoltaic systems.

    Science.gov (United States)

    Punzi, Angela; Brauer, Jan C; Marchioro, Arianna; Ghadiri, Elham; de Jonghe, Jelissa; Moser, Jacques E

    2011-01-01

    Nanostructured liquid/solid and solid/solid bulk heterojunctions designed for the conversion of solar energy offer ideal models for the investigation of light-induced ET dynamics at surfaces. Despite significant study of processes leading to charge generation in third-generation solar cells, a conclusive picture of the photophysics of these photovoltaic converters is still missing. More specifically searched is the link between the molecular structure of the interface and the kinetics of surface photoredox reactions. Fundamental scientific issues in this field are addressed by the research project undertaken in the frame of the NCCR MUST endeavor, an outline of which is given here.

  4. Electron-phonon interaction in quantum transport through quantum dots and molecular systems

    Science.gov (United States)

    Ojeda, J. H.; Duque, C. A.; Laroze, D.

    2016-12-01

    The quantum transport and effects of decoherence properties are studied in quantum dots systems and finite homogeneous chains of aromatic molecules connected to two semi-infinite leads. We study these systems based on the tight-binding approach through Green's function technique within a real space renormalization and polaron transformation schemes. In particular, we calculate the transmission probability following the Landauer-Büttiker formalism, the I - V characteristics and the noise power of current fluctuations taken into account the decoherence. Our results may explain the inelastic effects through nanoscopic systems.

  5. Transient Dynamics in Molecular Junctions: Coherent Bichromophoric Molecular Electron Pumps

    CERN Document Server

    Volkovich, Roie

    2010-01-01

    The possibility of using single molecule junctions as electron pumps for energy conversion and storage is considered. It is argued that the small dimensions of these systems enable to make use of unique intra-molecular quantum coherences in order to pump electrons between two leads and to overcome relaxation processes which tend to suppress the pumping efficiency. In particular, we demonstrate that a selective transient excitation of one chromophore in a bi-chromophoric donor-bridge-acceptor molecular junction model yields currents which transfer charge (electron and holes) unevenly to the two leads in the absence of a bias potential. The utility of this mechanism for charge pumping in steady state conditions is proposed.

  6. Derivation of the electronic nonadiabatic coupling field in molecular systems: an algebraic-vectorial approach.

    Science.gov (United States)

    Vértesi, T; Vibók, A; Halász, G J; Baer, M

    2004-05-08

    In this Communication it is suggested that various elements of the nonadiabatic coupling matrix, tau(jk)(s) are created by the singular nonadiabatic coupling terms of the system. Moreover, given the spatial distribution of these coupling terms in the close vicinity of their singularity points yields, according to this approach, the integrated intensity of the field at every point in the region of interest. To support these statements we consider the conical intersections of the three lower states of the H+H(2) system: From an ab initio treatment we obtain the nonadiabatic coupling terms around each conical intersection separately (at its close vicinity) and having those, create the field at every desired point employing vector-algebra. This approach is also used to calculate the intensity of the Curl of those matrix elements that lack their own sources [tau(13)(s) in the present case]. The final results are compared with relevant ab initio calculations.

  7. Electron and Phonon Transport in Molecular Junctions

    DEFF Research Database (Denmark)

    Li, Qian

    transmission at the Fermi energy. We propose and analyze a way of using π   stacking to design molecular junctions to control heat transport. We develop a simple model system to identify optimal parameter regimes and then use density functional theory (DFT) to extract model parameters for a number of specific....... The system we are interested in here are π-stacked molecules connected with two semi-infinite leads. π-stacked aromatic rings, connected via π-π electronic coupling, provides a rather soft mechanical bridge while maintaining high electronic conductivity. We investigate electron transport...... and the thermoelectric response of five representative π-stacked systems. We find that the transmission and power factor are both enhanced by increasing the conjugation length or adding substituent groups. The local transmission shows that several extra paths are added by cyano groups, which increases the total...

  8. Two-dimensional electronic spectroscopy can fully characterize the population transfer in molecular systems

    Science.gov (United States)

    Dostál, Jakub; Benešová, Barbora; Brixner, Tobias

    2016-09-01

    Excitation energy transfer in complex systems often proceeds through series of intermediate states. One of the goals of time-resolved spectroscopy is to identify the spectral signatures of all of them in the acquired experimental data and to characterize the energy transfer scheme between them. It is well known that in the case of transient absorption spectra such decomposition is ambiguous even if many simplifying considerations are taken. In contrast to transient absorption, absorptive 2D spectra intuitively resemble population transfer matrices. Therefore, it seems possible to decompose the 2D spectra unambiguously. Here we show that all necessary information is encoded in the combination of absorptive 2D and linear absorption spectra. We set up a simple model describing a broad class of absorptive 2D spectra and prove analytically that they can be inverted uniquely towards physical parameters fully determining the species-associated spectra of individual constituents together with all connecting intrinsic rate constants. Due to the matrix formulation of the model, it is suitable for fast computer calculation necessary to efficiently perform the inversion numerically by fitting the combination of experimental 2D and absorption spectra. Moreover, the model allows for decomposition of the 2D spectrum into its stimulated emission, ground-state bleach, and excited-state absorption components almost unambiguously. The numerical procedure is illustrated exemplarily.

  9. Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H2 molecule

    CERN Document Server

    Rebolini, Elisa; Savin, Andreas

    2013-01-01

    We review the Bethe-Salpeter equation (BSE) approach to the calculation of electronic excitation energies of molecular systems. We recall the general Green's function many-theory formalism and give the working equations of the BSE approach within the static GW approximation with and without spin adaptation in an orbital basis. We apply the method to the pedagogical example of the H2 molecule in a minimal basis, testing the effects of the choice of the starting one-particle Green's function. Using the non-interacting one-particle Green's function leads to incorrect energy curves for the first singlet and triplet excited states in the dissociation limit. Starting from the exact one-particle Green's function leads to a qualitatively correct energy curve for the first singlet excited state, but still an incorrect energy curve for the triplet excited state. Using the exact one-particle Green's function in the BSE approach within the static GW approximation also leads to a number of additional excitations, all of t...

  10. Electron transfer through rigid organic molecular wires enhanced by electronic and electron-vibration coupling.

    Science.gov (United States)

    Sukegawa, Junpei; Schubert, Christina; Zhu, Xiaozhang; Tsuji, Hayato; Guldi, Dirk M; Nakamura, Eiichi

    2014-10-01

    Electron transfer (ET) is a fundamental process in a wide range of biological systems, photovoltaics and molecular electronics. Therefore to understand the relationship between molecular structure and ET properties is of prime importance. For this purpose, photoinduced ET has been studied extensively using donor-bridge-acceptor molecules, in which π-conjugated molecular wires are employed as bridges. Here, we demonstrate that carbon-bridged oligo-p-phenylenevinylene (COPV), which is both rigid and flat, shows an 840-fold increase in the ET rate compared with the equivalent flexible molecular bridges. A 120-fold rate enhancement is explained in terms of enhanced electronic coupling between the electron donor and the electron acceptor because of effective conjugation through the COPVs. The remainder of the rate enhancement is explained by inelastic electron tunnelling through COPV caused by electron-vibration coupling, unprecedented for organic molecular wires in solution at room temperature. This type of nonlinear effect demonstrates the versatility and potential practical utility of COPVs in molecular device applications.

  11. Electron beam focusing system

    Energy Technology Data Exchange (ETDEWEB)

    Dikansky, N.; Nagaitsev, S.; Parkhomchuk, V.

    1997-09-01

    The high energy electron cooling requires a very cold electron beam. Thus, the electron beam focusing system is very important for the performance of electron cooling. A system with and without longitudinal magnetic field is presented for discussion. Interaction of electron beam with the vacuum chamber as well as with the background ions and stored antiprotons can cause the coherent electron beam instabilities. Focusing system requirements needed to suppress these instabilities are presented.

  12. Mott-Anderson Transition in Molecular Conductors: Influence of Randomness on Strongly Correlated Electrons in the κ-(BEDT-TTF2X System

    Directory of Open Access Journals (Sweden)

    Takahiko Sasaki

    2012-05-01

    Full Text Available The Mott-Anderson transition has been known as a metal-insulator (MI transition due to both strong electron-electron interaction and randomness of the electrons. For example, the MI transition in doped semiconductors and transition metal oxides has been investigated up to now as a typical example of the Mott-Anderson transition for changing electron correlations by carrier number control in concurrence with inevitable randomness. On the other hand, molecular conductors have been known as typical strongly correlated electron systems with bandwidth controlled Mott transition. In this paper, we demonstrate our recent studies on the randomness effect of the strongly correlated electrons of the BEDT-TTF molecule based organic conductors. X-ray irradiation on the crystals introduces molecular defects in the insulating anion layer, which cause random potential modulation of the correlated electrons in the conductive BEDT-TTF layer. In combination with hydrostatic pressure, we are able to control the parameters for randomness and correlations for electrons approaching the Mott-Anderson transition.

  13. Applications of Optical Spectroscopy in Studies on Energy & Electron Transfer and Solvation Effects in Nanoscale and Molecular Systems

    Science.gov (United States)

    Oh, Megan H. J.

    This thesis describes three investigations, ranging in subject matters, all of which relating to systems capable of photoinduced reactions involving energy or electron transfer. The phenomenon and the effects of environment in the various systems are explored using different methodologies of optical spectroscopy. As the chapters progress, different investigations introduce and build on fundamental concepts encountered and in complexity of the methodologies used to explore the systems. The first chapter introduces the preparation of water-soluble CdSe nanocrystal clusters. The clusters, created using a protein, are 3-D close-packed self-assemblies of nanocrystals. Due to this close-packed nature, electronic interactions between the nanocrystals allow for energy migration within the cluster. The structural and optical properties of the clusters were described. Then using steady-state spectroscopy, properties of the original nanocrystals were compared to that of the cluster to determine the consequence of nanocrystal coupling interactions and their potential use toward the development of artificial light-harvesting systems. In the second chapter, CdSe nanocrystals are functionalized with a unique electro-active polymer, and the electron transfer between the nanocrystal and the electro-active polymer adsorbate is investigated. Using fluorescence decay measurements, the electron transfer reaction inherent to the system with respect to a comprehensive range of dielectric solvents was explored. The study illustrates the high complexity of seemingly typical nanocrystal-based systems and provides general awareness of what factors need to be considered when dealing with such systems. The final chapter starts with an informal review of ultrafast nonlinear spectroscopy, focusing on two methods, three-pulse photon echo peak shift (3PEPS) and two-dimensional photon echo (2DPE) electronic spectroscopy, and how they are related. A straightforward approach for extracting 3PEPS data

  14. Energy Dissipation in Molecular Systems

    CERN Document Server

    Tramer, André; Lahmani, Fran oise

    2005-01-01

    Energy Dissipation in Molecular Systems analyzes experimental data on the redistribution and dissipation of energy injected into molecular systems by radiation or charged particles. These processes, competing with such practically important relaxation channels as chemical reaction or stimulated emission (laser action), are the primary focus in this monograph. Among other topics, the book treats vibrational redistribution and electronic relaxation in isolated molecules and the effects of inter-molecular interactions (collisions, complex formation, solvent effects) on the relaxation paths. Primary photo-chemical processes (such as isomerization, proton or hydrogen-atom transfer, electron transfer and ionization) are also treated as particular cases of vibrational or electronic relaxation. Only a basic knowledge of quantum mechanics and spectroscopy is assumed and calculations are kept to a strict minimum, making the book more accessible to students.

  15. Molecular Programming Pseudo-code Representation to Molecular Electronics

    OpenAIRE

    2010-01-01

    This research paper is proposing the idea of pseudo code representation to molecular programming used in designing molecular electronics devices. Already the schematic representation of logical gates like AND, OR, NOT etc.from molecular diodes or resonant tunneling diode are available. This paper is setting a generic pseudo code model so that various logic gates can be formulated. These molecular diodes have designed from organic molecules or Bio-molecules. Our focus is on to give a scenario ...

  16. STEP electronic system design

    Science.gov (United States)

    Couch, R. H.; Johnson, J. W.

    1984-01-01

    The STEP electronic system design is discussed. The purpose of the design is outlined. The electronic system design is summarized and it is found that: an effective conceptual system design is developed; the design represents a unique set of capabilities; makes efficient use of available orbiter resources; the system capabilities exceed identified potential experiment needs.

  17. Molecular Electronics of Self-Assembled Monolayers

    DEFF Research Database (Denmark)

    Wang, Xintai

    This thesis deals withmolecular electronic investigations on self-assembledmonolayers. The thesis is divided into seven chapters, as outlined below.Chapter 1 is a general introduction of the history of molecular electronics and its current state.Chapter 2 is separated into three parts. Part I...... providesa brief introduction toself-assembledmonolayers(SAMs), includingits structure, formation, and its role in molecular electronic investigations. Part II is an introduction of different molecular functions, which are interesting for designing real devices. Part III is an introduction of a novel carbon...... material: graphene, and how such material can be incorporated intothe field of molecular electronics.Chapter 3 is a brief introduction of important instruments used in this thesis.Chapter 4, 5 and 6 describe the major experimental work in this thesis. Chapter 4 introduces two novel anchoring...

  18. Molecular Electronics of Self-Assembled Monolayers

    DEFF Research Database (Denmark)

    Wang, Xintai

    providesa brief introduction toself-assembledmonolayers(SAMs), includingits structure, formation, and its role in molecular electronic investigations. Part II is an introduction of different molecular functions, which are interesting for designing real devices. Part III is an introduction of a novel carbon......This thesis deals withmolecular electronic investigations on self-assembledmonolayers. The thesis is divided into seven chapters, as outlined below.Chapter 1 is a general introduction of the history of molecular electronics and its current state.Chapter 2 is separated into three parts. Part I...... material: graphene, and how such material can be incorporated intothe field of molecular electronics.Chapter 3 is a brief introduction of important instruments used in this thesis.Chapter 4, 5 and 6 describe the major experimental work in this thesis. Chapter 4 introduces two novel anchoring...

  19. Electron Interference in Molecular Circular Polarization Attosecond XUV Photoionization

    Directory of Open Access Journals (Sweden)

    Kai-Jun Yuan

    2015-01-01

    Full Text Available Two-center electron interference in molecular attosecond photoionization processes is investigated from numerical solutions of time-dependent Schrödinger equations. Both symmetric H\\(_2^+\\ and nonsymmetric HHe\\(^{2+}\\ one electron diatomic systems are ionized by intense attosecond circularly polarized XUV laser pulses. Photoionization of these molecular ions shows signature of interference with double peaks (minima in molecular attosecond photoelectron energy spectra (MAPES at critical angles \\(\\vartheta_c\\ between the molecular \\(\\textbf{R}\\ axis and the photoelectron momentum \\(\\textbf{p}\\. The interferences are shown to be a function of the symmetry of electronic states and the interference patterns are sensitive to the molecular orientation and pulse polarization. Such sensitivity offers possibility for imaging of molecular structure and orbitals.

  20. Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2@C60F60 systems.

    Science.gov (United States)

    Wang, Yin-Feng; Chen, Wei; Yu, Guang-Tao; Li, Zhi-Ru; Wu, Di; Sun, Chia-Chung

    2011-07-15

    For unusual e(2)@C(60)F(60)(I(h), D(6h), and D(5d)) cage structures with two excess electrons, it is reported that not only the lone pair in singlet state but also two single excess electrons in triplet state can be encapsulated inside the C(60)F(60) cages to form single molecular solvated dielectrons. The interesting relationship between the shape of the cage and the spin state of the system has revealed that ground states are singlet state for spherical shaped e(2)@C(60)F(60)(I(h)) and triplet states for short capsular shaped e(2)@C(60)F(60)(D(6h)) and long capsular shaped e(2)@C(60)F(60)(D(5d)), which shows a spin evolution from the singlet to triplet state with the deformation of the cage from spherical to capsular shape. For these excess electron systems, the three ground state structures have large vertical electron detachment energies (VDEs (I) of 1.720-2.283 eV and VDEs (II) of 3.959-5.288 eV), which shows their stabilities and suggests that the large C(60)F(60) cage is the efficient container of excess electrons. Copyright © 2011 Wiley Periodicals, Inc.

  1. Dynamic molecular structure of DPPC-DLPC-cholesterol ternary lipid system by spin-label electron spin resonance.

    Science.gov (United States)

    Chiang, Yun-Wei; Shimoyama, Yuhei; Feigenson, Gerald W; Freed, Jack H

    2004-10-01

    The hydrated ternary lamellar lipid mixture of dipalmitoyl-PC/dilauroyl-PC/cholesterol (DPPC/DLPC/Chol) has been studied by electron spin resonance (ESR) to reveal the dynamic structure on a molecular level of the different phases that exist and coexist over virtually the full range of composition. The spectra for more than 100 different compositions at room temperature were analyzed by nonlinear least-squares fitting to provide the rotational diffusion rates and order parameters of the end-chain labeled phospholipid 16-PC. The ESR spectra exhibit substantial variation as a function of composition, even though the respective phases generally differ rather modestly from each other. The Lalpha and Lbeta phases are clearly distinguished, with the former exhibiting substantially lower ordering and greater motional rates, whereas the well-defined Lo phase exhibits the greatest ordering and relatively fast motional rates. Typically, smaller variations occur within a given phase. The ESR spectral analysis also yields phase boundaries and coexistence regions which are found to be consistent with previous results from fluorescence methods, although new features are found. Phase coexistence regions were in some cases confirmed by observing the existence of isosbestic points in the absorption mode ESR spectra from the phases. The dynamic structural properties of the DPPC-rich Lbeta and DLPC-rich Lalpha phases, within their two-phase coexistence region do not change with composition along a tie-line, but the ratio of the two phases follows the lever rule in accordance with thermodynamic principles. The analysis shows that 16-PC spin-label partitions nearly equally between the Lalpha and Lbeta phases, making it a useful probe for studying such coexisting phases. Extensive study of two-phase coexistence regions requires the determination of tie-lines, which were approximated in this study. However, a method is suggested to accurately determine the tie-lines by ESR.

  2. Progress in molecular precursors for electronic materials

    Energy Technology Data Exchange (ETDEWEB)

    Buhro, W.E. [Washington Univ., St. Louis, MO (United States)

    1996-09-01

    Molecular-precursor chemistry provides an essential underpinning to all electronic-materials technologies, including photovoltaics and related areas of direct interest to the DOE. Materials synthesis and processing is a rapidly developing field in which advances in molecular precursors are playing a major role. This article surveys selected recent research examples that define the exciting current directions in molecular-precursor science. These directions include growth of increasingly complex structures and stoichiometries, surface-selective growth, kinetic growth of metastable materials, growth of size-controlled quantum dots and quantum-dot arrays, and growth at progressively lower temperatures. Continued progress in molecular-precursor chemistry will afford precise control over the crystal structures, nanostructures, and microstructures of electronic materials.

  3. Electronics circuits and systems

    CERN Document Server

    Bishop, Owen

    2011-01-01

    The material in Electronics - Circuits and Systems is a truly up-to-date textbook, with coverage carefully matched to the electronics units of the 2007 BTEC National Engineering and the latest AS and A Level specifications in Electronics from AQA, OCR and WJEC. The material has been organized with a logical learning progression, making it ideal for a wide range of pre-degree courses in electronics. The approach is student-centred and includes: numerous examples and activities; web research topics; Self Test features, highlighted key facts, formulae and definitions. Ea

  4. Electronics circuits and systems

    CERN Document Server

    Bishop, Owen

    2007-01-01

    The material in Electronics - Circuits and Systems is a truly up-to-date textbook, with coverage carefully matched to the electronics units of the 2007 BTEC National Engineering and the latest AS and A Level specifications in Electronics from AQA, OCR and WJEC. The material has been organized with a logical learning progression, making it ideal for a wide range of pre-degree courses in electronics. The approach is student-centred and includes: numerous examples and activities; web research topics; Self Test features, highlighted key facts, formulae and definitions. Each chapter ends with a set

  5. Quasi-classical theory of electronic flux density in electronically adiabatic molecular processes.

    Science.gov (United States)

    Diestler, D J

    2012-11-26

    The standard Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (EFD). A previously proposed "coupled-channels" theory permits the extraction of the EFD from the BO wave function for one-electron diatomic systems, but attempts at generalization to many-electron polyatomic systems are frustrated by technical barriers. An alternative "quasi-classical" approach, which eliminates the explicit quantum dynamics of the electrons within a classical framework, yet retains the quantum character of the nuclear motion, appears capable of yielding EFDs for arbitrarily complex systems. Quasi-classical formulas for the EFD in simple systems agree with corresponding coupled-channels formulas. Results of the application of the new quasi-classical formula for the EFD to a model triatomic system indicate the potential of the quasi-classical scheme to elucidate the dynamical role of electrons in electronically adiabatic processes in more complex multiparticle systems.

  6. Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the "On-the-Fly" Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD).

    Science.gov (United States)

    Li, Junjie; Li, Xiaohu; Iyengar, Srinivasan S

    2014-06-10

    We discuss a multiconfigurational treatment of the "on-the-fly" electronic structure within the quantum wavepacket ab initio molecular dynamics (QWAIMD) method for coupled treatment of quantum nuclear effects with electronic structural effects. Here, multiple single-particle electronic density matrices are simultaneously propagated with a quantum nuclear wavepacket and other classical nuclear degrees of freedom. The multiple density matrices are coupled through a nonorthogonal configuration interaction (NOCI) procedure to construct the instantaneous potential surface. An adaptive-mesh-guided set of basis functions composed of Gaussian primitives are used to simplify the electronic structure calculations. Specifically, with the replacement of the atom-centered basis functions positioned on the centers of the quantum-mechanically treated nuclei by a mesh-guided band of basis functions, the two-electron integrals used to compute the electronic structure potential surface become independent of the quantum nuclear variable and hence reusable along the entire Cartesian grid representing the quantum nuclear coordinates. This reduces the computational complexity involved in obtaining a potential surface and facilitates the interpretation of the individual density matrices as representative diabatic states. The parametric nuclear position dependence of the diabatic states is evaluated at the initial time-step using a Shannon-entropy-based sampling function that depends on an approximation to the quantum nuclear wavepacket and the potential surface. This development is meant as a precursor to an on-the-fly fully multireference electronic structure procedure embedded, on-the-fly, within a quantum nuclear dynamics formalism. We benchmark the current development by computing structural, dynamic, and spectroscopic features for a series of bihalide hydrogen-bonded systems: FHF(-), ClHCl(-), BrHBr(-), and BrHCl(-). We find that the donor-acceptor structural features are in good

  7. Imaging molecular geometry with electron momentum spectroscopy

    Science.gov (United States)

    Wang, Enliang; Shan, Xu; Tian, Qiguo; Yang, Jing; Gong, Maomao; Tang, Yaguo; Niu, Shanshan; Chen, Xiangjun

    2016-12-01

    Electron momentum spectroscopy is a unique tool for imaging orbital-specific electron density of molecule in momentum space. However, the molecular geometry information is usually veiled due to the single-centered character of momentum space wavefunction of molecular orbital (MO). Here we demonstrate the retrieval of interatomic distances from the multicenter interference effect revealed in the ratios of electron momentum profiles between two MOs with symmetric and anti-symmetric characters. A very sensitive dependence of the oscillation period on interatomic distance is observed, which is used to determine F-F distance in CF4 and O-O distance in CO2 with sub-Ångström precision. Thus, using one spectrometer, and in one measurement, the electron density distributions of MOs and the molecular geometry information can be obtained simultaneously. Our approach provides a new robust tool for imaging molecules with high precision and has potential to apply to ultrafast imaging of molecular dynamics if combined with ultrashort electron pulses in the future.

  8. Information theory of molecular systems

    CERN Document Server

    Nalewajski, Roman F

    2006-01-01

    As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information ""distance"" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory

  9. Scanning probe methods applied to molecular electronics

    OpenAIRE

    Pavliček, Niko

    2013-01-01

    Scanning probe methods on insulating films offer a rich toolbox to study electronic, structural and spin properties of individual molecules. This work discusses three issues in the field of molecular and organic electronics. A scanning tunneling microscopy (STM) head to be operated in high magnetic fields has been designed and built up. The STM head is very compact and rigid relying on a robust coarse approach mechanism. This will facilitate investigations of the spin properties of individ...

  10. Light and Redox Switchable Molecular Components for Molecular Electronics

    NARCIS (Netherlands)

    Browne, Wesley R.; Feringa, Bernard

    2010-01-01

    The field of molecular and organic electronics has seen rapid progress in recent years, developing from concept and design to actual demonstration devices in which both single molecules and self-assembled monolayers are employed as light-responsive components. Research in this field has seen

  11. Light and Redox Switchable Molecular Components for Molecular Electronics

    NARCIS (Netherlands)

    Browne, Wesley R.; Feringa, Bernard

    2010-01-01

    The field of molecular and organic electronics has seen rapid progress in recent years, developing from concept and design to actual demonstration devices in which both single molecules and self-assembled monolayers are employed as light-responsive components. Research in this field has seen numerou

  12. Molecular Dissociation Induced by Electron Collisions

    Science.gov (United States)

    Wolf, Andreas

    2009-05-01

    Free electrons can efficiently break molecules or molecular ions in low-energy collisions by the processes of dissociative recombination or attachment. These processes make slow electrons efficient chemical agents in many environments. For dissociative recombination, in particular, studies of the underlying reaction paths and mechanisms have become possible on a uniquely elementary level in recent years both for theory and experiment. On the experimental side, collisions can be prepared at resolved collision energies down to the meV (10 Kelvin) level, increasingly gaining control also over the initial molecular quantum level, and individual events are detected and kinematically analyzed by fast-beam coincidence fragment imaging. Experiments are reported from the ion cooler ring TSR in Heidelberg. Stored beams of molecular ions cooled in their external and internal degrees of freedom are collinearly merged with intense and cold electron beams from cryogenic GaAs photocathodes, recently shown to yield fast cooling of the center-of-mass motion also for heavy and correspondingly slow molecular ion beams. To reconstruct the molecular fragmentation events multiparticle imaging can now be used systematically with collision energies set a wide range, especially aiming at specific electron capture resonances. Thus, for CF^+ it is found that the electronic state of the C fragment (^3P or ^1D) switches resonantly when the collision energy is changed by only a small fraction. As a new powerful tool, an energy-sensitive multi-strip surface-barrier detector (EMU) has been set up to measure with near-unity efficiency the masses of all fragments together with their hit positions in high-multiplicity events. Among many uses, this device allows internal molecular excitations to be derived for individual chemical channels in polyatomic fragmentation. New results will be presented in particular on the breakup of the hydronium ion (D3O^+).

  13. Computational Nanotechnology Molecular Electronics, Materials and Machines

    Science.gov (United States)

    Srivastava, Deepak; Biegel, Bryan A. (Technical Monitor)

    2002-01-01

    This presentation covers research being performed on computational nanotechnology, carbon nanotubes and fullerenes at the NASA Ames Research Center. Topics cover include: nanomechanics of nanomaterials, nanotubes and composite materials, molecular electronics with nanotube junctions, kinky chemistry, and nanotechnology for solid-state quantum computers using fullerenes.

  14. Synergetics of molecular systems

    CERN Document Server

    Lupichev, Lev N; Kadantsev, Vasiliy N

    2014-01-01

    Synergetics is the quantitative study of multicomponent systems that exhibit nonlinear dynamics and cooperativity. This book specifically considers basic models of the nonlinear dynamics of molecular systems and discusses relevant applications in biological physics and the polymer sciences.Emphasis is placed on specific solutions to the dynamical equations that correspond to the coherent formation of spatial-temporal structures, such as solitons, kinks and breathers, in particular. The emergence of these patterns in molecular structures provides a variety of information on their structural pro

  15. Electronic components and systems

    CERN Document Server

    Dennis, W H

    2013-01-01

    Electronic Components and Systems focuses on the principles and processes in the field of electronics and the integrated circuit. Covered in the book are basic aspects and physical fundamentals; different types of materials involved in the field; and passive and active electronic components such as capacitors, inductors, diodes, and transistors. Also covered in the book are topics such as the fabrication of semiconductors and integrated circuits; analog circuitry; digital logic technology; and microprocessors. The monograph is recommended for beginning electrical engineers who would like to kn

  16. From Homogeneous to Heterogenized Solar Fuels Assemblies: Observation of Electron Transfer Events in Systems Containing Dye-Sensitized Semiconductors and Molecular Catalysts

    Science.gov (United States)

    Kamire, Rebecca Joy

    The conversion of solar energy into chemical energy by simultaneously oxidizing water and reducing protons to hydrogen could provide a much-needed fuel source within a more sustainable energy economy. Dye-sensitized photoelectrochemical cells (DSPECs) are capable of forming fuels using sunlight if photoexcited chromophores transfer charges to semiconductor electrodes and catalysts, and catalysis occurs, at rates exceeding those of charge recombination. The rational design of efficient DSPECs will require an understanding of the catalytic mechanisms and rate-limiting steps of the oxidative and reductive reactions. Here, we focus on how molecular and electrode design can be used to favor the desired charge transfer events from photoexcited perylene-3,4-dicarboximide (PMI) chromophores into semiconductor films and to molecular catalysts. Previous efforts with related chromophores have focused on charge transfer between dyes and catalysts in homogeneous covalent systems without the presence of a supporting electrode. In this work, femtosecond to millisecond transient absorption spectroscopies are utilized to identify a PMI derivative capable of injecting electrons into nanostructured semiconductor films with favorable rates and yields. The identified derivative is further used to oxidize covalently attached homogeneous water oxidation catalyst (WOC) precursor Cp*Ir III(ppy)Cl, where ppy = 2-phenylpyridine, on TiO2 and then incorporated into several photoelectrodes for photodriven water oxidation and hydrogen production. Atomic layer deposition of Al2O3 following chromophore adsorption is employed to improve the chemical stability of the chromophores and to prevent rapid electron-hole recombination. The TiO2-based photoanodes contain a coadsorbed WOC [(Ir IV(pyalc)(H2O)R)2(micro-O)] +2, where pyalc = 2-(2'pyridyl)-2-propanolate, or its mononuclear precursor functionalized with a siloxane binding group. NiO-based photocathodes include molecular cobaloxime- or [Ni(P2N2) 2

  17. Electron Transfer and Solvent-Mediated Electronic Localization in Molecular Photocatalysis

    DEFF Research Database (Denmark)

    Dohn, Asmus Ougaard; Kjær, Kasper Skov; Harlang, Tobias B.

    2016-01-01

    This work provides a detailed mechanism for electron transfer in a heterodinuclear complex designed as a model system in which to study homogeneous molecular photocatalysis. With efficient Born–Oppenheimer molecular dynamics simulations, we show how intermediate, charge-separated states can mediate...... the electron transfer. We observe how Jahn–Teller distortion effects play out in solution, when the molecule has energetically close-lying states, and how this distortion is averaged out in the thermal sampling. Finally, we demonstrate how the solvent helps stabilize and localize the separated charge....... The information on the electronic configuration and separate states is of key importance for designing next-generation photocatalysts....

  18. Electron-electron interactions in disordered systems

    CERN Document Server

    Efros, AL

    1985-01-01

    ``Electron-Electron Interactions in Disordered Systems'' deals with the interplay of disorder and the Coulomb interaction. Prominent experts give state-of-the-art reviews of the theoretical and experimental work in this field and make it clear that the interplay of the two effects is essential, especially in low-dimensional systems.

  19. Molecular Models for Conductance in Junctions and Electrochemical Electron Transfer

    Science.gov (United States)

    Mazinani, Shobeir Khezr Seddigh

    This thesis develops molecular models for electron transport in molecular junctions and intra-molecular electron transfer. The goal is to identify molecular descriptors that afford a substantial simplification of these electronic processes. First, the connection between static molecular polarizability and the molecular conductance is examined. A correlation emerges whereby the measured conductance of a tunneling junction decreases as a function of the calculated molecular polarizability for several systems, a result consistent with the idea of a molecule as a polarizable dielectric. A model based on a macroscopic extension of the Clausius-Mossotti equation to the molecular domain and Simmon's tunneling model is developed to explain this correlation. Despite the simplicity of the theory, it paves the way for further experimental, conceptual and theoretical developments in the use of molecular descriptors to describe both conductance and electron transfer. Second, the conductance of several biologically relevant, weakly bonded, hydrogen-bonded systems is systematically investigated. While there is no correlation between hydrogen bond strength and conductance, the results indicate a relation between the conductance and atomic polarizability of the hydrogen bond acceptor atom. The relevance of these results to electron transfer in biological systems is discussed. Hydrogen production and oxidation using catalysts inspired by hydrogenases provides a more sustainable alternative to the use of precious metals. To understand electrochemical and spectroscopic properties of a collection of Fe and Ni mimics of hydrogenases, high-level density functional theory calculations are described. The results, based on a detailed analysis of the energies, charges and molecular orbitals of these metal complexes, indicate the importance of geometric constraints imposed by the ligand on molecular properties such as acidity and electrocatalytic activity. Based on model calculations of

  20. Electron transport in doped fullerene molecular junctions

    Science.gov (United States)

    Kaur, Milanpreet; Sawhney, Ravinder Singh; Engles, Derick

    The effect of doping on the electron transport of molecular junctions is analyzed in this paper. The doped fullerene molecules are stringed to two semi-infinite gold electrodes and analyzed at equilibrium and nonequilibrium conditions of these device configurations. The contemplation is done using nonequilibrium Green’s function (NEGF)-density functional theory (DFT) to evaluate its density of states (DOS), transmission coefficient, molecular orbitals, electron density, charge transfer, current, and conductance. We conclude from the elucidated results that Au-C16Li4-Au and Au-C16Ne4-Au devices behave as an ordinary p-n junction diode and a Zener diode, respectively. Moreover, these doped fullerene molecules do not lose their metallic nature when sandwiched between the pair of gold electrodes.

  1. MDT DCS Electronics System

    CERN Document Server

    Tsarouchas, Charilaos; Gazis, Evangelos; Tsipolitis, Georgios

    This note has the aim to present the Detector Control System for the Monitor- ing of the electronics values of MDT chambers in ATLAS experiment in CERN. This system is decided to be called in short ELTX. The principal task of DCS is to enable and ensure the coherent and safe oper- ation of the detector. The interaction of detector expers, users or shifters to the detector hardware is also done via DCS. This is the responsible system of moni- toring the operational parameters and the overall state of the detector, the alarm generation and handling, the connection of hardware values to databases and the interaction with the DAQ system. Through this thesis, one can see what ELTX system has to offer as a Detector Control System and in detail, what is the hardware to be controlled and monitored. Moreover it is presented the mainstream of central Atlas DCS concerning the active interfaces.ELTX is a system following these standards.

  2. Renormalized molecular levels in a Sc3N@C-80 molecular electronic device

    DEFF Research Database (Denmark)

    Larade, Brian; Taylor, Jeremy Philip; Zheng, Q. R.

    2001-01-01

    We address several general questions about quantum transport through molecular systems by an ab initio analysis of a scandium-nitrogen doped C-80 metallofullerene device. Charge transfer from the Sc3N is found to drastically change the current-voltage characteristics: the current through the Sc3N...... @ C-80 device is double that through a bare C-80 device. We provide strong evidence that transport in such molecular devices is mediated by molecular electronic states which have been renormalized by the device environment, such as the electrodes and external bias V-b. The renormalized molecular...

  3. Electron Transport through Porphyrin Molecular Junctions

    Science.gov (United States)

    Zhou, Qi

    The goal of this work is to study the properties that would affect the electron transport through a porphyrin molecular junction. This work contributes to the field of electron transport in molecular junctions in the following 3 aspects. First of all, by carrying out experiments comparing the conductance of the iron (III) porphyrin (protected) and the free base porphyrin (protected), it is confirmed that the molecular energy level broadening and shifting occurs for porphyrin molecules when coupled with the metal electrodes, and this level broadening and shifting plays an important role in the electron transport through molecular junctions. Secondly, by carrying out an in-situ deprotection of the acetyl-protected free base porphyrin molecules, it is found out that the presence of acetyl groups reduces the conductance. Thirdly, by incorporating the Matrix-assisted laser desorption/ionization (MALDI) spectrum and the in-situ deprotection prior to formation of molecular junctions, it allows a more precise understanding of the molecules involved in the formation of molecular junctions, and therefore allows an accurate analysis of the conductance histogram. The molecules are prepared by self-assembly and the junctions are formed using a Scanning Tunneling Microscopy (STM) molecular break junction technique. The porphyrin molecules are characterized by MALDI in solution before self-assembly to a gold/mica substrate. The self-assembled monolayers (SAMs) of porphyrins on gold are characterized by Ultraviolet-visible (UV-Vis) reflection spectroscopy to confirm that the molecules are attached to the substrate. The SAMs are then characterized by Angle-Resolved X-ray photoelectron spectroscopy (ARXPS) to determine the thickness and the average molecular orientation of the molecular layer. The electron transport is measured by conductance-displacement (G-S) experiments under a given bias (-0.4V). The conductance value of a single molecule is identified by a statistical analysis

  4. Electronic excitation of molecular hydrogen by low-energy electrons

    Science.gov (United States)

    Hargreaves, Leigh

    2016-09-01

    Molecular hydrogen is the most abundant element in the universe, particularly in interstellar plasmas such as atmospheres of gas giant planets and stars. Electron collision data for hydrogen is critical to interpreting the spectroscopy of interstellar objects, as well as being of applied value for modelling technological plasmas. Hydrogen is also fundamentally interesting, as while highly accurate wave functions for this simple molecule are available, providing an accurate, ab initio, treatment the collision dynamics has proven challenging, on account of the need to have a complete description of channel coupling and polarization effects. To date, no single theoretical approach has been able to replicate experimental results across all transitions and incident energies, while the experimental database that is available is far from complete and not all available measurements are in satisfactory agreement. In this talk, we present differential and integral cross section measurements for electronic excitation cross sections for molecular hydrogen by low-energy electron impact. The data were measured at incident energies below 20eV, using a well-tested crossed beam apparatus and employing a moveable gas source approach to ensure that background contributions to the scattering are accurately accounted for. These measurements are compared with new theoretical results employing the convergent close coupling approach.

  5. Cooling system for electronic components

    Energy Technology Data Exchange (ETDEWEB)

    Anderl, William James; Colgan, Evan George; Gerken, James Dorance; Marroquin, Christopher Michael; Tian, Shurong

    2016-05-17

    Embodiments of the present invention provide for non interruptive fluid cooling of an electronic enclosure. One or more electronic component packages may be removable from a circuit card having a fluid flow system. When installed, the electronic component packages are coincident to and in a thermal relationship with the fluid flow system. If a particular electronic component package becomes non-functional, it may be removed from the electronic enclosure without affecting either the fluid flow system or other neighboring electronic component packages.

  6. Cooling system for electronic components

    Energy Technology Data Exchange (ETDEWEB)

    Anderl, William James; Colgan, Evan George; Gerken, James Dorance; Marroquin, Christopher Michael; Tian, Shurong

    2015-12-15

    Embodiments of the present invention provide for non interruptive fluid cooling of an electronic enclosure. One or more electronic component packages may be removable from a circuit card having a fluid flow system. When installed, the electronic component packages are coincident to and in a thermal relationship with the fluid flow system. If a particular electronic component package becomes non-functional, it may be removed from the electronic enclosure without affecting either the fluid flow system or other neighboring electronic component packages.

  7. Power Electronics System Communications

    OpenAIRE

    Milosavljevic, Ivana

    1999-01-01

    This work investigates communication issues in high-frequency power converters. A novel control communication network (Power Electronics System Network or PES Net) is proposed for modular, medium and high-power, converters. The network protocol, hardware and software are designed and implemented. The PES Net runs at 125 Mb/s over plastic optical fiber allowing converter switching frequencies in excess of 100 kHz. Communication control is implemented in a fie...

  8. Electronic shift register memory based on molecular electron-transfer reactions

    Science.gov (United States)

    Hopfield, J. J.; Onuchic, Jose Nelson; Beratan, David N.

    1989-01-01

    The design of a shift register memory at the molecular level is described in detail. The memory elements are based on a chain of electron-transfer molecules incorporated on a very large scale integrated (VLSI) substrate, and the information is shifted by photoinduced electron-transfer reactions. The design requirements for such a system are discussed, and several realistic strategies for synthesizing these systems are presented. The immediate advantage of such a hybrid molecular/VLSI device would arise from the possible information storage density. The prospect of considerable savings of energy per bit processed also exists. This molecular shift register memory element design solves the conceptual problems associated with integrating molecular size components with larger (micron) size features on a chip.

  9. Electronics for embedded systems

    CERN Document Server

    Bindal, Ahmet

    2017-01-01

    This book provides semester-length coverage of electronics for embedded systems, covering most common analog and digital circuit-related issues encountered while designing embedded system hardware. It is written for students and young professionals who have basic circuit theory background and want to learn more about passive circuits, diode and bipolar transistor circuits, the state-of-the-art CMOS logic family and its interface with older logic families such as TTL, sensors and sensor physics, operational amplifier circuits to condition sensor signals, data converters and various circuits used in electro-mechanical device control in embedded systems. The book also provides numerous hardware design examples by integrating the topics learned in earlier chapters. The last chapter extensively reviews the combinational and sequential logic design principles to be able to design the digital part of embedded system hardware.

  10. Beyond Molecular Wires: Design Molecular Electronic Functions Based on Dipolar Effect.

    Science.gov (United States)

    Lo, Wai-Yip; Zhang, Na; Cai, Zhengxu; Li, Lianwei; Yu, Luping

    2016-09-20

    investigated the rectification effect of different types of p-n junction diodes and its modification by structural and external effects. Through a combination of structural modifications, low temperature study, and quantum mechanical calculations, we showed that the origin of the rectification in these molecules can be attributed to the effect of dipolar field. Further studies on charge transport through transition metal complexes and anchoring group effect supported this conclusion. Most recently, a model system of molecular transistor was synthesized and demonstrated by STM-BJ technique. The gating effect in the molecular wire originated from the tuning of the energy levels via dipolar field and can be turned on/off by dipolar field and chemical stimulation. This is the first example of gated charge transport in molecular electronics.

  11. Electronic transport properties of phenylacetylene molecular junctions

    Institute of Scientific and Technical Information of China (English)

    Liu Wen; Cheng Jie; Yah Cui-Xia; Li Hai-Hong; Wang Yong-Juan; Liu De-Sheng

    2011-01-01

    Electronic transport properties of a kind of phenylacetylene compound- (4-mercaptophenyl)-phenylacetylene are calculated by the first-principles method in the framework of density functional theory and the nonequilibrium Green's function formalism.The molecular junction shows an obvious rectifying behaviour at a bias voltage larger than 1.0 V.The rectification effect is attributed to the asymmetry of the interface contacts.Moreover,at a bias voltage larger than 2.0 V,which is not referred to in a relevant experiment [Fang L,Park J Y,Ma H,Jan A K Y and Salmeron M 2007 Langmuir 23 11522],we find a negative differential resistance phenomenon.The negative differential resistance effect may originate from the change of the delocalization degree of the molecular orbitais induced by the bias.

  12. Modeling ion sensing in molecular electronics

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Caroline J.; Smeu, Manuel, E-mail: manuel.smeu@northwestern.edu; Ratner, Mark A., E-mail: ratner@northwestern.edu [Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208 (United States)

    2014-02-07

    We examine the ability of molecules to sense ions by measuring the change in molecular conductance in the presence of such charged species. The detection of protons (H{sup +}), alkali metal cations (M{sup +}), calcium ions (Ca{sup 2+}), and hydronium ions (H{sub 3}O{sup +}) is considered. Density functional theory (DFT) is used within the Keldysh non-equilibrium Green's function framework (NEGF) to model electron transport properties of quinolinedithiol (QDT, C{sub 9}H{sub 7}NS{sub 2}), bridging Al electrodes. The geometry of the transport region is relaxed with DFT. The transport properties of the device are modeled with NEGF-DFT to determine if this device can distinguish among the M{sup +} + QDT species containing monovalent cations, where M{sup +} = H{sup +}, Li{sup +}, Na{sup +}, or K{sup +}. Because of the asymmetry of QDT in between the two electrodes, both positive and negative biases are considered. The electron transmission function and conductance properties are simulated for electrode biases in the range from −0.5 V to 0.5 V at increments of 0.1 V. Scattering state analysis is used to determine the molecular orbitals that are the main contributors to the peaks in the transmission function near the Fermi level of the electrodes, and current-voltage relationships are obtained. The results show that QDT can be used as a proton detector by measuring transport through it and can conceivably act as a pH sensor in solutions. In addition, QDT may be able to distinguish among different monovalent species. This work suggests an approach to design modern molecular electronic conductance sensors with high sensitivity and specificity using well-established quantum chemistry.

  13. Electron Transfer and Solvent-Mediated Electronic Localization in Molecular Photocatalysis

    DEFF Research Database (Denmark)

    Dohn, Asmus Ougaard; Kjær, Kasper Skov; Harlang, Tobias B.

    2016-01-01

    This work provides a detailed mechanism for electron transfer in a heterodinuclear complex designed as a model system in which to study homogeneous molecular photocatalysis. With efficient Born–Oppenheimer molecular dynamics simulations, we show how intermediate, charge-separated states can mediate...... the electron transfer. We observe how Jahn–Teller distortion effects play out in solution, when the molecule has energetically close-lying states, and how this distortion is averaged out in the thermal sampling. Finally, we demonstrate how the solvent helps stabilize and localize the separated charge...

  14. Contorted Organic Semiconductors for Molecular Electronics

    Science.gov (United States)

    Zhong, Yu

    This thesis focuses on the synthesis, properties and applications of two types of contorted organic molecules: contorted molecular ribbons and conjugated corrals. We utilized the power of reaction chemistry to writing information into conjugated molecules with contorted structures and studied "structure-property" relationships. The unique properties of the molecules were expressed in electronic and optoelectronic devices such as field-effect transistors, solar cells, photodetectors, etc. In Chapter 2, I describe the design and synthesis of a new graphene ribbon architecture that consists of perylenediimide (PDI) subunits fused together by ethylene bridges. We created a prototype series of oligomers consisting of the dimer, trimer, and tetramer. The steric congestion at the fusion point between the PDI units creates helical junctions, and longer oligomers form helical ribbons. Thin films of these oligomers form the active layer in n-type field effect transistors. UV-vis spectroscopy reveals the emergence of an intense long-wavelength transition in the tetramer. From DFT calculations, we find that the HOMO-2 to LUMO transition is isoenergetic with the HOMO to LUMO transition in the tetramer. We probe these transitions directly using femtosecond transient absorption spectroscopy. The HOMO-2 to LUMO transition electronically connects the PDI subunits with the ethylene bridges, and its energy depends on the length of the oligomer. In Chapter 3, I describe an efficiency of 6.1% for a solution processed non-fullerene solar cell using a helical PDI dimer as the electron acceptor. Femtosecond transient absorption spectroscopy revealed both electron and hole transfer processes at the donor-acceptor interfaces, indicating that charge carriers are created from photogenerated excitons in both the electron donor and acceptor phases. Light-intensity-dependent current?voltage measurements suggested different recombination rates under short-circuit and open-circuit conditions. In

  15. Molecular orbital theory of ballistic electron transport through molecules

    Science.gov (United States)

    Ernzerhof, Matthias; Rocheleau, Philippe; Goyer, Francois

    2009-03-01

    Electron transport through molecules occurs, for instance, in STM imaging and in conductance measurements on molecular electronic devices (MEDs). To model these phenomena, we use a non-Hermitian model Hamiltonian [1] for the description of open systems that exchange current density with their environment. We derive qualitative, molecular-orbital-based rules relating molecular structure and conductance. We show how side groups attached to molecular conductors [2] can completely suppress the conductance. We discuss interference effects in aromatic molecules [3] that can also inhibit electron transport. Rules are developed [1] for the prediction of Fano resonances. All these phenomena are explained with a molecular orbital theory [1,4] for molecules attached to macroscopic reservoirs. [1] F. Goyer, M. Ernzerhof, and M. Zhuang, JCP 126, 144104 (2007); M. Ernzerhof, JCP 127, 204709 (2007). [2] M. Ernzerhof, M. Zhuang, and P. Rocheleau, JCP 123, 134704 (2005); G. C. Solomon, D Q. Andrews, R P. Van Duyne, and M A. Ratner, JACS 130, 7788 (2008). [3] M. Ernzerhof, H. Bahmann, F. Goyer, M. Zhuang, and P. Rocheleau, JCTC 2, 1291 (2006); G. C. Solomon, D. Q. Andrews, R. P. Van Duyne, and M. A. Ratner, JCP 129, 054701 (2008). [4] B.T. Pickup, P.W. Fowler, CPL 459, 198 (2008); P. Rocheleau and M. Ernzerhof, JCP, submitted.

  16. Characterizing Molecular Interactions in Chemical Systems.

    Science.gov (United States)

    Günther, David; Boto, Roberto A; Contreras-Garcia, Juila; Piquemal, Jean-Philip; Tierny, Julien

    2014-12-01

    Interactions between atoms have a major influence on the chemical properties of molecular systems. While covalent interactions impose the structural integrity of molecules, noncovalent interactions govern more subtle phenomena such as protein folding, bonding or self assembly. The understanding of these types of interactions is necessary for the interpretation of many biological processes and chemical design tasks. While traditionally the electron density is analyzed to interpret the quantum chemistry of a molecular system, noncovalent interactions are characterized by low electron densities and only slight variations of them--challenging their extraction and characterization. Recently, the signed electron density and the reduced gradient, two scalar fields derived from the electron density, have drawn much attention in quantum chemistry since they enable a qualitative visualization of these interactions even in complex molecular systems and experimental measurements. In this work, we present the first combinatorial algorithm for the automated extraction and characterization of covalent and noncovalent interactions in molecular systems. The proposed algorithm is based on a joint topological analysis of the signed electron density and the reduced gradient. Combining the connectivity information of the critical points of these two scalar fields enables to visualize, enumerate, classify and investigate molecular interactions in a robust manner. Experiments on a variety of molecular systems, from simple dimers to proteins or DNA, demonstrate the ability of our technique to robustly extract these interactions and to reveal their structural relations to the atoms and bonds forming the molecules. For simple systems, our analysis corroborates the observations made by the chemists while it provides new visual and quantitative insights on chemical interactions for larger molecular systems.

  17. Theoretical descriptions of electron transport through single molecules: Developing design tools for molecular electronic devices

    Science.gov (United States)

    Carroll, Natalie R.

    There are vast numbers of organic compounds that could be considered for use in molecular electronics. Hence there is a need for efficient and economical screening tools. Here we develop theoretical methods to describe electron transport through individual molecules, the ultimate goal of which is to establish design tools for molecular electronic devices. To successfully screen a compound for its use as a device component requires a proper representation of the quantum mechanics of electron transmission. In this work we report the development of tools for the description of electron transmission that are: Charge self-consistent, valid in the presence of a finite applied potential field and (in some cases) explicitly time-dependent. In addition, the tools can be extended to any molecular system, including biosystems, because they are free of restrictive parameterizations. Two approaches are explored: (1) correlation of substituent parameter values (sigma), (commonly found in organic chemistry textbooks) to properties associated with electron transport, (2) explicit tracking of the time evolution of the wave function of a nonstationary electron. In (1) we demonstrate that the a correlate strongly with features of the charge migration process, establishing them as useful indicators of electronic properties. In (2) we employ a time-dependent description of electron transport through molecular junctions. To date, the great majority of theoretical treatments of electron transport in molecular junctions have been of the time-independent variety. Time dependence, however, is critical to such properties as switching speeds in binary computer components and alternating current conductance, so we explored methods based on time-dependent quantum mechanics. A molecular junction is modeled as a single molecule sandwiched between two clusters of close-packed metal atoms or other donor and acceptor groups. The time dependence of electron transport is investigated by initially

  18. A new parametrizable model of molecular electronic structure

    CERN Document Server

    Laikov, Dimitri N

    2011-01-01

    A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set of orthogonalized atom-centered basis functions, the variational equations being solved formally within the minimal basis but the effect of polarization functions being included in the spirit of second-order perturbation theory. It is designed to yield good dipole polarizabilities and improved intermolecular potentials with dispersion terms. The molecular integrals include up to three-center one-electron and two-center two-electron terms, all in simple analytical forms. A method to extract the effective one-electron Hamiltonian of nonlocal-exchange Kohn-Sham theory from the coupled-cluster one-electron density matrix is designed and used to get its matrix representation in a molecule-intrinsic minimal basis as an input to the paramtrization procedure -- making a direct link...

  19. Classical molecular dynamics simulation of electronically non-adiabatic processes.

    Science.gov (United States)

    Miller, William H; Cotton, Stephen J

    2016-12-22

    Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) find widespread use in simulating dynamical processes in molecular systems. For large chemical systems, however, which involve potential energy surfaces (PES) of general/arbitrary form, it is usually the case that only classical molecular dynamics (MD) approaches are feasible, and their use is thus ubiquitous nowadays, at least for chemical processes involving dynamics on a single PES (i.e., within a single Born-Oppenheimer electronic state). This paper reviews recent developments in an approach which extends standard classical MD methods to the treatment of electronically non-adiabatic processes, i.e., those that involve transitions between different electronic states. The approach treats nuclear and electronic degrees of freedom (DOF) equivalently (i.e., by classical mechanics, thereby retaining the simplicity of standard MD), and provides "quantization" of the electronic states through a symmetrical quasi-classical (SQC) windowing model. The approach is seen to be capable of treating extreme regimes of strong and weak coupling between the electronic states, as well as accurately describing coherence effects in the electronic DOF (including the de-coherence of such effects caused by coupling to the nuclear DOF). A survey of recent applications is presented to illustrate the performance of the approach. Also described is a newly developed variation on the original SQC model (found universally superior to the original) and a general extension of the SQC model to obtain the full electronic density matrix (at no additional cost/complexity).

  20. The Design and Measurement of Molecular Electronic Switches and Memories

    Science.gov (United States)

    Reed, Mark

    2000-03-01

    Electron transport studies in molecular-scale systems have recently become possible with the utilization of advanced microfabrication and self-assembly techniques. We have performed the measurement of the conductance of a single molecule using a break junction technique [1], the demonstration of molecular diodes [2], and the systematic investigation of metal-molecule contacts in a variety of systems [3]. Most recently, we have observed [4] large and useful reversible switching behavior in an electronic device that utilizes molecules as the active component, specifically a nitroamine redox center. The molecular device exhibits negative differential resistance (NDR) and peak-to-valley ratios exceeding 1000:1 and exceeds that observed in typical solid state quantum well resonant tunneling heterostructures. The designs of molecular switches, memories, and their circuit applications will be discussed. 1. M. A. Reed et al., Science 278, 252 (1997). 2. C. Zhou et al., Appl. Phys. Lett. 71, 611 (1997). 3. J. Chen et al., Chem Phys Lett 313, 741 (1999). 4. J. Chen et al., Science 286, 1550 (1999).

  1. Failure of single electron descriptions of molecular orbital collision processes. [Electron promotion mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Elston, S.B.

    1978-01-01

    Inner-shell excitation occurring in low and moderate (keV range) energy collisions between light atomic and ionic systems is frequently describable in terms of molecular promotion mechanisms, which were extensively explored both theoretically and experimentally. The bulk of such studies have concentrated on processes understandable through the use of single- and independent-electron models. Nonetheless, it is possible to find cases of inner-shell excitation in relatively simple collision systems which involve nearly simultaneous multiple-electron transitions and transitions induced by inherently two-electron interactions. Evidence for these many- and nonindependent-electron phenomena in inner-shell excitation processes and the importance of considering such effects in the interpretation of collisionally induced excitation spectra is discussed. 13 references.

  2. Probing flexible conformations in molecular junctions by inelastic electron tunneling spectroscopy

    Directory of Open Access Journals (Sweden)

    Mingsen Deng

    2015-01-01

    Full Text Available The probe of flexible molecular conformation is crucial for the electric application of molecular systems. We have developed a theoretical procedure to analyze the couplings of molecular local vibrations with the electron transportation process, which enables us to evaluate the structural fingerprints of some vibrational modes in the inelastic electron tunneling spectroscopy (IETS. Based on a model molecule of Bis-(4-mercaptophenyl-ether with a flexible center angle, we have revealed and validated a simple mathematical relationship between IETS signals and molecular angles. Our results might open a route to quantitatively measure key geometrical parameters of molecular junctions, which helps to achieve precise control of molecular devices.

  3. Electron Scattering by biomass molecular fragments

    Science.gov (United States)

    Lima, Marco

    2015-09-01

    The replacement of fossil fuels by biofuels from renewable sources may not be a definite answer for greenhouse gas emissions problems, but it is a good step towards a sustainable energy strategy. Few per cent of ethanol is being mixed to gasoline in many countries and in some of them, like Brazil, a very aggressive program has been developed, using, in large scale, flex fuel engines that can run with any mixture of gasoline and ethanol, including 100% ethanol. Important points are how to produce ethanol in a sustainable way and with which technology? Biomass is a good candidate to enhance the first generation (produced from Corn in USA and from sugarcane in Brazil) production towards the so-called second-generation ethanol, since it has cellulose and hemicellulose as source of sugars. In order to liberate these sugars for fermentation, it is important to learn how to separate the main components. Chemical routes (acid treatment) and biological routes (enzymatic hydrolysis) are combined and used for these purposes. Atmospheric plasmas can be useful for attacking the biomass in a controlled manner and low energy electrons may have an important role in the process. Recently, we have been studying the interaction of electrons with lignin subunits (phenol, guaiacol, p-coumaryl alcohol), cellulose components, β-D-glucose and cellobiose (β(1-4) linked glucose dimer) and hemicellulose components [2] (β-D-xylose). We also obtained results for the amylose subunits α-D-glucose and maltose (α(1-4) linked glucose dimer). Altogether, the resonance spectra of lignin, cellulose and hemicellulose components establish a physical-chemical basis for electron-induced biomass pretreatment that could be applied to biofuel production. In order to describe a more realistic system (where molecules are ``wet''), we have obtained the shape resonance spectra of phenol-water clusters, as obtained previously from elastic electron scattering calculations. Our results, obtained in a simple

  4. Quantum Computing Using Pulse-Based Electron-Nuclear Double Resonance (endor):. Molecular Spin-Qubits

    Science.gov (United States)

    Sato, Kazuo; Nakazawa, Shigeki; Rahimi, Robabeh D.; Nishida, Shinsuke; Ise, Tomoaki; Shimoi, Daisuke; Toyota, Kazuo; Morita, Yasushi; Kitagawa, Masahiro; Carl, Parick; Höfner, Peter; Takui, Takeji

    2009-06-01

    Electrons with the spin quantum number 1/2, as physical qubits, have naturally been anticipated for implementing quantum computing and information processing (QC/QIP). Recently, electron spin-qubit systems in organic molecular frames have emerged as a hybrid spin-qubit system along with a nuclear spin-1/2 qubit. Among promising candidates for QC/QIP from the materials science side, the reasons for why electron spin-qubits such as molecular spin systems, i.e., unpaired electron spins in molecular frames, have potentialities for serving for QC/QIP will be given in the lecture (Chapter), emphasizing what their advantages or disadvantages are entertained and what technical and intrinsic issues should be dealt with for the implementation of molecular-spin quantum computers in terms of currently available spin manipulation technology such as pulse-based electron-nuclear double resonance (pulsed or pulse ENDOR) devoted to QC/QIP. Firstly, a general introduction and introductory remarks to pulsed ENDOR spectroscopy as electron-nuclear spin manipulation technology is given. Super dense coding (SDC) experiments by the use of pulsed ENDOR are also introduced to understand differentiating QC ENDOR from QC NMR based on modern nuclear spin technology. Direct observation of the spinor inherent in an electron spin, detected for the first time, will be shown in connection with the entanglement of an electron-nuclear hybrid system. Novel microwave spin manipulation technology enabling us to deal with genuine electron-electron spin-qubit systems in the molecular frame will be introduced, illustrating, from the synthetic strategy of matter spin-qubits, a key-role of the molecular design of g-tensor/hyperfine-(A-)tensor molecular engineering for QC/QIP. Finally, important technological achievements of recently-emerging CD ELDOR (Coherent-Dual ELectron-electron DOuble Resonance) spin technology enabling us to manipulate electron spin-qubits are described.

  5. Electron collisions and internal excitation in stored molecular ion beams

    Energy Technology Data Exchange (ETDEWEB)

    Buhr, H.

    2006-07-26

    In storage ring experiments the role, which the initial internal excitation of a molecular ion can play in electron collisions, and the effect of these collisions on the internal excitation are investigated. Dissociative recombination (DR) and inelastic and super-elastic collisions are studied in the system of He{sup +}{sub 2}. The DR rate coefficient at low energies depends strongly on the initial vibrational excitation in this system. Therefore changes in the DR rate coefficient are a very sensitive probe for changes in the vibrational excitation in He{sup +}{sub 2}, which is used to investigate the effects of collisions with electrons and residual gas species. The low-energy DR of HD{sup +} is rich with resonances from the indirect DR process, when certain initial rotational levels in the molecular ion are coupled to levels in neutral Rydberg states lying below the ion state. Using new procedures for high-resolution electron-ion collision spectroscopy developed here, these resonances in the DR cross section can be measured with high energy sensitivity. This allows a detailed comparison with results of a MQDT calculation in an effort to assign some or all of the resonances to certain intermediate Rydberg levels. (orig.)

  6. [Electronic poison information management system].

    Science.gov (United States)

    Kabata, Piotr; Waldman, Wojciech; Kaletha, Krystian; Sein Anand, Jacek

    2013-01-01

    We describe deployment of electronic toxicological information database in poison control center of Pomeranian Center of Toxicology. System was based on Google Apps technology, by Google Inc., using electronic, web-based forms and data tables. During first 6 months from system deployment, we used it to archive 1471 poisoning cases, prepare monthly poisoning reports and facilitate statistical analysis of data. Electronic database usage made Poison Center work much easier.

  7. Electronic Resource Management Systems

    Directory of Open Access Journals (Sweden)

    Mark Ellingsen

    2004-10-01

    Full Text Available Computer applications which deal with electronic resource management (ERM are quite a recent development. They have grown out of the need to manage the burgeoning number of electronic resources particularly electronic journals. Typically, in the early years of e-journal acquisition, library staff provided an easy means of accessing these journals by providing an alphabetical list on a web page. Some went as far as categorising the e-journals by subject and then grouping the journals either on a single web page or by using multiple pages. It didn't take long before it was recognised that it would be more efficient to dynamically generate the pages from a database rather than to continually edit the pages manually. Of course, once the descriptive metadata for an electronic journal was held within a database the next logical step was to provide administrative forms whereby that metadata could be manipulated. This in turn led to demands for incorporating more information and more functionality into the developing application.

  8. Light-Driven Electron Accumulation in a Molecular Pentad.

    Science.gov (United States)

    Orazietti, Margherita; Kuss-Petermann, Martin; Hamm, Peter; Wenger, Oliver S

    2016-08-01

    Accumulation and temporary storage of redox equivalents with visible light as an energy input is of pivotal importance for artificial photosynthesis because key reactions, such as CO2 reduction or water oxidation, require the transfer of multiple redox equivalents. We report on the first purely molecular system, in which a long-lived charge-separated state (τ≈870 ns) with two electrons accumulated on a suitable acceptor unit can be observed after excitation with visible light. Importantly, no sacrificial reagents were employed.

  9. Molecular-Scale Electronics: From Concept to Function.

    Science.gov (United States)

    Xiang, Dong; Wang, Xiaolong; Jia, Chuancheng; Lee, Takhee; Guo, Xuefeng

    2016-04-13

    Creating functional electrical circuits using individual or ensemble molecules, often termed as "molecular-scale electronics", not only meets the increasing technical demands of the miniaturization of traditional Si-based electronic devices, but also provides an ideal window of exploring the intrinsic properties of materials at the molecular level. This Review covers the major advances with the most general applicability and emphasizes new insights into the development of efficient platform methodologies for building reliable molecular electronic devices with desired functionalities through the combination of programmed bottom-up self-assembly and sophisticated top-down device fabrication. First, we summarize a number of different approaches of forming molecular-scale junctions and discuss various experimental techniques for examining these nanoscale circuits in details. We then give a full introduction of characterization techniques and theoretical simulations for molecular electronics. Third, we highlight the major contributions and new concepts of integrating molecular functionalities into electrical circuits. Finally, we provide a critical discussion of limitations and main challenges that still exist for the development of molecular electronics. These analyses should be valuable for deeply understanding charge transport through molecular junctions, the device fabrication process, and the roadmap for future practical molecular electronics.

  10. Progresses in organic field-effect transistors and molecular electronics

    Institute of Scientific and Technical Information of China (English)

    Wu Weiping; Xu Wei; Hu Wenping; Liu Yunqi; Zhu Daoben

    2006-01-01

    In the past years,organic semiconductors have been extensively investigated as electronic materials for organic field-effect transistors (OFETs).In this review,we briefly summarize the current status of organic field-effect transistors including materials design,device physics,molecular electronics and the applications of carbon nanotubes in molecular electronics.Future prospects and investigations required to improve the OFET performance are also involved.

  11. Thermodynamic responses of electronic systems

    Science.gov (United States)

    Franco-Pérez, Marco; Ayers, Paul W.; Gázquez, José L.; Vela, Alberto

    2017-09-01

    We present how the framework of the temperature-dependent chemical reactivity theory can describe the panorama of different types of interactions between an electronic system and external reagents. The key reactivity indicators are responses of an appropriate state function (like the energy or grand potential) to the variables that determine the state of the system (like the number of electrons/chemical potential, external potential, and temperature). We also consider the response of the average electron density to appropriate perturbations. We present computable formulas for these reactivity indicators and discuss their chemical utility for describing electronic, electrostatic, and thermal changes associated with chemical processes.

  12. A molecular shift register based on electron transfer

    Science.gov (United States)

    Hopfield, J. J.; Onuchic, Josenelson; Beratan, David N.

    1988-01-01

    An electronic shift-register memory at the molecular level is described. The memory elements are based on a chain of electron-transfer molecules and the information is shifted by photoinduced electron-transfer reactions. This device integrates designed electronic molecules onto a very large scale integrated (silicon microelectronic) substrate, providing an example of a 'molecular electronic device' that could actually be made. The design requirements for such a device and possible synthetic strategies are discussed. Devices along these lines should have lower energy usage and enhanced storage density.

  13. Quantum information analysis of electronic states at different molecular structures

    CERN Document Server

    Barcza, G; Marti, K H; Reiher, M

    2010-01-01

    We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also discuss the application of the configuration interaction based dynamically extended active space procedure which significantly reduces the effective system size and accelerates the speed of convergence for complicated molecular electronic structures to a great extent. Our results indicate the importance of taking entanglement among molecular orbitals into account in order to devise an optimal orbital ordering and carry out efficient calculations on transition metal clusters. We propose a recipe to perform DMRG calculations in a black-box fashion and we point out the connections of our work to other tensor network state approaches.

  14. Dihydroazulene Photochromism:Synthesis, Molecular Electronics and Hammett Correlations

    DEFF Research Database (Denmark)

    Broman, Søren Lindbæk

    This thesis describes the development of a versatile synthetic protocol for preparation of a large selection of dihydroazulenes (DHAs) with both electron withdrawing and donating groups. By UV-Vis and NMR spectroscopies and even in a single-molecule junction, their ability to undergo a light...... will be discussed in detail. The second chapter describes the design and synthesis of DHA/VHFs intended for use in molecular electronics and their solution and single-molecule junction switching properties. By the expansion of the recently reported procedure for functionalization of this system by Suzuki cross...... of back-reaction was increased with close to a factor of 2 which is only the statistical improvement of having two possible sites for back-reaction as supposed to just one. The fifth chapter describes, in short, my contributions to an additional seven papers published. Figure 1. Structure of proposed...

  15. Accounting for intra-molecular vibrational modes in open quantum system description of molecular systems.

    Science.gov (United States)

    Roden, Jan; Strunz, Walter T; Whaley, K Birgitta; Eisfeld, Alexander

    2012-11-28

    Electronic-vibrational dynamics in molecular systems that interact with an environment involve a large number of degrees of freedom and are therefore often described by means of open quantum system approaches. A popular approach is to include only the electronic degrees of freedom into the system part and to couple these to a non-Markovian bath of harmonic vibrational modes that is characterized by a spectral density. Since this bath represents both intra-molecular and external vibrations, it is important to understand how to construct a spectral density that accounts for intra-molecular vibrational modes that couple further to other modes. Here, we address this problem by explicitly incorporating an intra-molecular vibrational mode together with the electronic degrees of freedom into the system part and using the Fano theory for a resonance coupled to a continuum to derive an "effective" bath spectral density, which describes the contribution of intra-molecular modes. We compare this effective model for the intra-molecular mode with the method of pseudomodes, a widely used approach in simulation of non-Markovian dynamics. We clarify the difference between these two approaches and demonstrate that the respective resulting dynamics and optical spectra can be very different.

  16. Molecular modeling and multiscaling issues for electronic material applications

    CERN Document Server

    Iwamoto, Nancy; Yuen, Matthew; Fan, Haibo

    Volume 1 : Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications.  Part I presents  the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue.  Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example ...

  17. Self-assembled nanogaps for molecular electronics

    DEFF Research Database (Denmark)

    Tang, Qingxin; Tong, Yanhong; Jain, Titoo

    2009-01-01

    A nanogap for molecular devices was realized using solution-based self-assembly. Gold nanorods were assembled to gold nanoparticle-coated conducting SnO2:Sb nanowires via thiol end-capped oligo(phenylenevinylene)s (OPVs). The molecular gap was easily created by the rigid molecule itself during se...

  18. Electronic transport of molecular nanowires by considering of electron hopping energy between the second neighbors

    Directory of Open Access Journals (Sweden)

    H Rabani

    2015-07-01

    Full Text Available In this paper, we study the electronic conductance of molecular nanowires by considering the electron hopping between the first and second neighbors with the help Green’s function method at the tight-binding approach. We investigate three types of structures including linear uniform and periodic chains as well as poly(p-phenylene molecule which are embedded between two semi-infinite metallic leads. The results show that in the second neighbor approximation, the resonance, anti-resonance and Fano phenomena occur in the conductance spectra of these structures. Moreover, a new gap is observed at edge of the lead energy band wich its width depends on the value of the electron hopping energy between the second neighbors. In the systems including intrinsic gap, this hopping energy shifts the gap in the energy spectra.

  19. Electronically coarse-grained molecular dynamics using quantum Drude oscillators

    Science.gov (United States)

    Jones, A. P.; Crain, J.; Cipcigan, F. S.; Sokhan, V. P.; Modani, M.; Martyna, G. J.

    2013-12-01

    Standard molecular dynamics (MD) simulations generally make use of a basic description of intermolecular forces which consists of fixed, pairwise, atom-centred Coulomb, van der Waals and short-range repulsive terms. Important interactions such as many-body polarisation and many-body dispersion which are sensitive to changes in the environment are usually neglected, and their effects treated effectively within mean-field approximations to reproduce a single thermodynamic state point or physical environment. This leads to difficulties in modelling the complex interfaces of interest today where the behaviour may be quite different from the regime of parameterisation. Here, we describe the construction and properties of a Gaussian coarse-grained electronic structure, which naturally generates many-body polarisation and dispersion interactions. The electronic structure arises from a fully quantum mechanical treatment of a set of distributed quantum Drude oscillators (QDOs), harmonic atoms which interact with each other and other moieties via electrostatic (Coulomb) interactions; this coarse-grained approach is capable of describing many-body polarisation and dispersion but not short-range interactions which must be parametrised. We describe how on-the-fly forces due to this exchange-free Gaussian model may be generated with linear scale in the number of atoms in the system using an adiabatic path integral molecular dynamics for quantum Drude oscillators technique (APIMD-QDO). We demonstrate the applicability of the QDO approach to realistic systems via a study of the liquid-vapour interface of water.

  20. Relaxation time in disordered molecular systems

    Energy Technology Data Exchange (ETDEWEB)

    Rocha, Rodrigo P. [Departamento de Física, Universidade Federal de Santa Catarina, 88040-900 Florianópolis-SC (Brazil); Freire, José A., E-mail: jfreire@fisica.ufpr.br [Departamento de Física, Universidade Federal do Paraná, 81531-990 Curitiba-PR (Brazil)

    2015-05-28

    Relaxation time is the typical time it takes for a closed physical system to attain thermal equilibrium. The equilibrium is brought about by the action of a thermal reservoir inducing changes in the system micro-states. The relaxation time is intuitively expected to increase with system disorder. We derive a simple analytical expression for this dependence in the context of electronic equilibration in an amorphous molecular system model. We find that the disorder dramatically enhances the relaxation time but does not affect its independence of the nature of the initial state.

  1. Vessel Electronic Reporting System (VERS)

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The VERS system is composed of a database and other related applications which facilitate the reporting of electronically collected research data via Fisheries...

  2. From Molecular Meccano to Nano-Functional Materials for Molecular Electronics Applications

    Science.gov (United States)

    Sue, Chi-Hau

    Mechanically interlocked molecules (MIMs), such as bistable catenanes and rotaxanes, have found technological applications in fields as disparate as those involving molecular switches and machines, nanoelectromechanical systems (NEMS), and molecular electronic devices. All these multifarious applications of MIMs require that the synthesis of these molecular components be straightforward and efficient. Furthermore, the elaboration of the structural features of MIMs into metal-organic frameworks (MOFs) provides a way of bringing MIMs from solution into solid state in a systematic and hierarchical manner. This dissertation describes successful attempts in realizing such concepts. The pi-electron deficient tetracationic cyclophane, namely cyclobis(paraquat-p-phenylene) (CBQPT4+), which is a key component in the MIMs for molecular electronics applications, now can be synthesized by a new "template-trading" protocol. The time taken to synthesize CBPQT4+ has been halved as a result of using a pH-responsive derivative of 1,5-diaminonaphthalene to displace the template employed during its synthesis, instead of the time-consuming and energy-wasteful liquid-liquid extraction. By utilizing the considerable sophistication of organic synthesis methods, a series of rigid organic dicarboxylic acids containing crown ethers and [2]catenanes moieties are designed and synthesized. These novel dicarboxylic crown ethers not only retain the characteristics of their parent crown ethers since they can bind cationic guests and serve as templates for making MIMs, but they also present coordination sites to connect with secondary building units (SBUs) in MOFs, in which the organic linkers act as "edges" that bridge the metal centers which in turn act as "vertices". This strategy allows the "bottom-up" construction of crystalline MOFs, whose bulk properties in the solid state can be designed and predicted by the characteristics of the molecular building blocks and superstructures. The

  3. Electronical Health Record's Systems. Interoperability

    Directory of Open Access Journals (Sweden)

    Simona Angela Apostol

    2008-01-01

    Full Text Available #Understanding the importance that the electronic medical health records system has, with its various structural types and grades, has led to the elaboration of a series of standards and quality control methods, meant to control its functioning. In time, the electronic health records system has evolved along with the medical data’s change of structure. Romania has not yet managed to fully clarify this concept, various definitions still being encountered, such as “Patient’s electronic chart”, “Electronic health file”. A slow change from functional interoperability (OSI level 6 to semantic interoperability (level 7 is being aimed at the moment. This current article will try to present the main electronic files models, from a functional interoperability system’s possibility to be created perspective.

  4. Applying Virtual Realitzy to Molecular Graphics System

    Institute of Scientific and Technical Information of China (English)

    ChangNoYoon; MyungHwanChi; 等

    1996-01-01

    Mlecular graphics can be thought of as a window to the computer through which the chemist expresses ideas for computational evaluation and receives results in an understandable form.Furthermore,with beautiful graphic images it can give out the realistic molecular model like a real thing in real world.Molecule has various properties including volume,electronic,van der waals forces,etc.These properties are very important to understand the molecular world.So if the virtual reality tools are used,then the imaginary world can be studied intuitively by touching and feeling a tremendous amount of data.Computational chemistry generates such amount of molecular property data through supercomputing with molecular simulation experiment.One of the objects to investigate the molecular world is to understand the intermolecular interaction such as drug-receptor interaction.Another thing is to measure the geometrical data in molecular architecture.Virtual reality system provides the easiest way to meet these objects.This kind of simple system changes a numerical data set,which is very difficults to deal with,into a visible and understandable data set.Recently two functions of such a system were improved to get an insight into biomolecular interaction.The first one is a real time force generation during navigation in macromolecular environment.An cylindrical arrow shows the magnitude and direction of molecular force.The second one is to see a molecular vibration such as a concerted motion of the binding site in protein molecule.So one can understand th molecular shape change for drugreceptor docking procedure.But some problems which are difficult to solve still remain.

  5. Component reliability for electronic systems

    CERN Document Server

    Bajenescu, Titu-Marius I

    2010-01-01

    The main reason for the premature breakdown of today's electronic products (computers, cars, tools, appliances, etc.) is the failure of the components used to build these products. Today professionals are looking for effective ways to minimize the degradation of electronic components to help ensure longer-lasting, more technically sound products and systems. This practical book offers engineers specific guidance on how to design more reliable components and build more reliable electronic systems. Professionals learn how to optimize a virtual component prototype, accurately monitor product reliability during the entire production process, and add the burn-in and selection procedures that are the most appropriate for the intended applications. Moreover, the book helps system designers ensure that all components are correctly applied, margins are adequate, wear-out failure modes are prevented during the expected duration of life, and system interfaces cannot lead to failure.

  6. Fundamentals of electronic systems design

    CERN Document Server

    Lienig, Jens

    2017-01-01

    This textbook covers the design of electronic systems from the ground up, from drawing and CAD essentials to recycling requirements. Chapter by chapter, it deals with the challenges any modern system designer faces: the design process and its fundamentals, such as technical drawings and CAD, electronic system levels, assembly and packaging issues and appliance protection classes, reliability analysis, thermal management and cooling, electromagnetic compatibility (EMC), all the way to recycling requirements and environmental-friendly design principles. Enables readers to face various challenges of designing electronic systems, including coverage from various engineering disciplines; Written to be accessible to readers of varying backgrounds; Uses illustrations extensively to reinforce fundamental concepts; Organized to follow essential design process, although chapters are self-contained and can be read in any order.

  7. Molecular electronics with single molecules in solid-state devices

    DEFF Research Database (Denmark)

    Moth-Poulsen, Kasper; Bjørnholm, Thomas

    2009-01-01

    The ultimate aim of molecular electronics is to understand and master single-molecule devices. Based on the latest results on electron transport in single molecules in solid-state devices, we focus here on new insights into the influence of metal electrodes on the energy spectrum of the molecule...

  8. High electronic couplings of single mesitylene molecular junctions

    Directory of Open Access Journals (Sweden)

    Yuki Komoto

    2015-12-01

    Full Text Available We report on an experimental analysis of the charge transport properties of single mesitylene (1,3,5-trimethylbenzene molecular junctions. The electronic conductance and the current–voltage characteristics of mesitylene molecules wired into Au electrodes were measured by a scanning tunnelling microscopy-based break-junction method at room temperature in a liquid environment. We found the molecular junctions exhibited two distinct conductance states with high conductance values of ca. 10−1G0 and of more than 10−3G0 (G0 = 2e2/h in the electronic conductance measurements. We further performed a statistical analysis of the current–voltage characteristics of the molecular junctions in the two states. Within a single channel resonant tunnelling model, we obtained electronic couplings in the molecular junctions by fitting the current–voltage characteristics to the single channel model. The origin of the high conductance was attributed to experimentally obtained large electronic couplings of the direct π-bonded molecular junctions (ca. 0.15 eV. Based on analysis of the stretch length of the molecular junctions and the large electronic couplings obtained from the I–V analysis, we proposed two structural models, in which (i mesitylene binds to the Au electrode perpendicular to the charge transport direction and (ii mesitylene has tilted from the perpendicular orientation.

  9. High electronic couplings of single mesitylene molecular junctions.

    Science.gov (United States)

    Komoto, Yuki; Fujii, Shintaro; Nishino, Tomoaki; Kiguchi, Manabu

    2015-01-01

    We report on an experimental analysis of the charge transport properties of single mesitylene (1,3,5-trimethylbenzene) molecular junctions. The electronic conductance and the current-voltage characteristics of mesitylene molecules wired into Au electrodes were measured by a scanning tunnelling microscopy-based break-junction method at room temperature in a liquid environment. We found the molecular junctions exhibited two distinct conductance states with high conductance values of ca. 10(-1) G 0 and of more than 10(-3) G 0 (G 0 = 2e (2)/h) in the electronic conductance measurements. We further performed a statistical analysis of the current-voltage characteristics of the molecular junctions in the two states. Within a single channel resonant tunnelling model, we obtained electronic couplings in the molecular junctions by fitting the current-voltage characteristics to the single channel model. The origin of the high conductance was attributed to experimentally obtained large electronic couplings of the direct π-bonded molecular junctions (ca. 0.15 eV). Based on analysis of the stretch length of the molecular junctions and the large electronic couplings obtained from the I-V analysis, we proposed two structural models, in which (i) mesitylene binds to the Au electrode perpendicular to the charge transport direction and (ii) mesitylene has tilted from the perpendicular orientation.

  10. Controlled Electronic Transport through Branched Molecular Conductors

    OpenAIRE

    2008-01-01

    Abstract The conductance through a branched conductor placed between two electrodes is analyzed using the Landauer transport formulation within the framework of the single electron, and the tight binding approximations. Terminal side chains are expressed as self energy terms which map the branched conductor onto an effective linear chain Hamiltonian. The effect of uniform side branches on resonant zero-bias conductance is shown to be analytically solvable and particularly simple, w...

  11. Laser induced electron diffraction: a tool for molecular orbital imaging

    CERN Document Server

    Peters, Michel; Charron, Eric; Keller, Arne; Atabek, Osman

    2012-01-01

    We explore the laser-induced ionization dynamics of N2 and CO2 molecules subjected to a few-cycle, linearly polarized, 800\\,nm laser pulse using effective two-dimensional single active electron time-dependent quantum simulations. We show that the electron recollision process taking place after an initial tunnel ionization stage results in quantum interference patterns in the energy resolved photo-electron signals. If the molecule is initially aligned perpendicular to the field polarization, the position and relative heights of the associated fringes can be related to the molecular geometrical and orbital structure, using a simple inversion algorithm which takes into account the symmetry of the initial molecular orbital from which the ionized electron is produced. We show that it is possible to extract inter-atomic distances in the molecule from an averaged photon-electron signal with an accuracy of a few percents.

  12. FTU bolometer electronic system upgrade

    Energy Technology Data Exchange (ETDEWEB)

    Pollastrone, Fabio, E-mail: fabio.pollastrone@enea.it [Associazione EURATOM-ENEA sulla Fusione, Via Enrico Fermi 45, 00044 Frascati, Rome (Italy); Neri, Carlo; Florean, Marco; Ciccone, Giovanni [Associazione EURATOM-ENEA sulla Fusione, Via Enrico Fermi 45, 00044 Frascati, Rome (Italy)

    2013-10-15

    Highlights: ► Design and realization of a new bolometer electronic system. ► Many improvements over the actual commercial system. ► Architecture based on digital electronic hardware with minimal analog front end. ► Auto off-set correction, real time visualization features and small system size. ► Test results for the electronic system. -- Abstract: The FTU (Frascati Tokamak Upgrade) requires a bolometer diagnostic in order to measure the total plasma radiation. The current diagnostic architecture is based on a full analog multichannel AC bolometer system, which uses a carrier frequency amplifier with a synchronous demodulation. Taking into account the technological upgrades in the field of electronics, it was decided to realize an upgrade for the bolometric electronic system by using a hybrid analog/digital implementation. The new system developed at the ENEA Frascati laboratories has many improvements, and mainly a massive system volume reduction, a good measurement linearity and a simplified use. The new hardware system consists of two subsystems: the Bolometer Digital Control and the Bolometer Analog System. The Bolometer Digital Control can control 16 bolometer bridges through the Bolometer Analog System. The Bolometer Digital Control, based on the FPGA architecture, is connected via Ethernet with a PC; therefore, it can receive commands settings from the PC and send the stream of bolometric measurements in real time to the PC. In order to solve the cross-talk between the bridges and the cables, each of the four bridges in the bolometer head receives a different synthesized excitation frequency. Since the system is fully controlled by a PC GUI (Graphic User Interface), it is very user friendly. Moreover, some useful features have been developed, such as: auto off-set correction, bridge amplitude regulation, software gain setting, real time visualization, frequency excitation selection and noise spectrum analyzer embedded function. In this paper, the

  13. Molecular Slater Integrals for Electronic Energy Calculations

    Science.gov (United States)

    2010-10-15

    Facultad de Ciencias . Departamento de Quı́mica Fı́sica Aplicada. C-XIV. Abstract The algorithms for computing molecular integrals with Slater functions...ζ + ζ ′) 2 ) (90) Defining α = ζ + ζ ′ and α′ = ζ − ζ ′, and taking into account that: ( − ∂ ∂ζ )n ( − ∂ ∂ζ ′ )n′ = (−1)n+n′ n+n′∑ p=0 cnn ′ p ( ∂ ∂α...p+ p′ + 1)! p! p′! ∫ 1 0 du up (1− u)p′ (ζ2 u+ ζ ′2 (1− u) + k2)p+p′+2 (116) changing the order of the integrals and taking into account that

  14. An overview of the first half-century of molecular electronics.

    Science.gov (United States)

    Hush, Noel S

    2003-12-01

    The seminal ideas from which molecular electronics has developed were the theories of molecular conduction advanced in the late 1940s by Robert S. Mulliken and Albert Szent-Gyorgi. These were, respectively, the concept of donor-acceptor charge transfer complexes and the possibility that proteins might in fact not be insulators The next two decades saw a burgeoning of experimental and theoretical work on electron transfer systems, together with a lone effort by D.D. Eley on conduction in proteins. The call by Feynman in his famous 1959 lecture There's Plenty of Room at the Bottom for chemists, engineers and physicists to combine to build up structures from the molecular level was influential in turning attention to the possibility of engineering single molecules to function as elements in information-processing systems. This was made tangible by the proposal of Aviram and Ratner in 1974 to use a Mulliken-like electron donor-acceptor molecule as a molecular diode, generalizing molecular conduction into molecular electronics. In the early 1970s the remarkably visionary work of Forrest L. Carter of the U.S. Naval Research Laboratories began to appear: designs for molecular wires, switches, complex molecular logic elements, and a host of related ideas were advanced. Shortly after that, conferences on molecular electronics began to be held, and the interdisciplinary programs that Feynman envisaged. There was a surge in both experimental and theoretical work in molecular electronics, and the establishment of many research centres. The past five years or so have seen extraordinarily rapid progress in fabrication and theoretical understanding. The history of how separate lines of research emanating from fundamental insights of about 50 years ago have coalesced into a thriving international research program in what might be called the ultimate nanotechnology is the subject of this review; it concentrates on the lesser-appreciated early developments in the field.

  15. Generative electronic background music system

    Energy Technology Data Exchange (ETDEWEB)

    Mazurowski, Lukasz [Faculty of Computer Science, West Pomeranian University of Technology in Szczecin, Zolnierska Street 49, Szczecin, PL (Poland)

    2015-03-10

    In this short paper-extended abstract the new approach to generation of electronic background music has been presented. The Generative Electronic Background Music System (GEBMS) has been located between other related approaches within the musical algorithm positioning framework proposed by Woller et al. The music composition process is performed by a number of mini-models parameterized by further described properties. The mini-models generate fragments of musical patterns used in output composition. Musical pattern and output generation are controlled by container for the mini-models - a host-model. General mechanism has been presented including the example of the synthesized output compositions.

  16. Orthogonally modulated molecular transport junctions for resettable electronic logic gates

    Science.gov (United States)

    Meng, Fanben; Hervault, Yves-Marie; Shao, Qi; Hu, Benhui; Norel, Lucie; Rigaut, Stéphane; Chen, Xiaodong

    2014-01-01

    Individual molecules have been demonstrated to exhibit promising applications as functional components in the fabrication of computing nanocircuits. Based on their advantage in chemical tailorability, many molecular devices with advanced electronic functions have been developed, which can be further modulated by the introduction of external stimuli. Here, orthogonally modulated molecular transport junctions are achieved via chemically fabricated nanogaps functionalized with dithienylethene units bearing organometallic ruthenium fragments. The addressable and stepwise control of molecular isomerization can be repeatedly and reversibly completed with a judicious use of the orthogonal optical and electrochemical stimuli to reach the controllable switching of conductivity between two distinct states. These photo-/electro-cooperative nanodevices can be applied as resettable electronic logic gates for Boolean computing, such as a two-input OR and a three-input AND-OR. The proof-of-concept of such logic gates demonstrates the possibility to develop multifunctional molecular devices by rational chemical design.

  17. Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems

    Directory of Open Access Journals (Sweden)

    José Carlos B. de Lima

    2010-01-01

    Full Text Available The CBS-4M, CBS-QB3, G2, G2(MP2, G3 and G3(MP2 model chemistry methods have been used to calculate proton and electron affinities for a set of molecular and atomic systems. Agreement with the experimental value for these electronic properties is quite good considering the uncertainty in the experimental data. A comparison among the six theories using statistical analysis (average value, standard deviation and root-mean-square showed a better performance of CBS-QB3 to obtain these properties.

  18. Ionic fragmentation channels in electron collisions of small molecular ions

    Energy Technology Data Exchange (ETDEWEB)

    Hoffmann, Jens

    2009-01-28

    Dissociative Recombination (DR) is one of the most important loss processes of molecular ions in the interstellar medium (IM). Ion storage rings allow to investigate these processes under realistic conditions. At the Heidelberg test storage ring TSR a new detector system was installed within the present work in order to study the DR sub-process of ion pair formation (IPF). The new detector expands the existing electron target setup by the possibility to measure strongly deflected negative ionic fragments. At the TSR such measurements can be performed with a uniquely high energy resolution by independently merging two electron beams with the ion beam. In this work IPF of HD{sup +}, H{sub 3}{sup +} and HF{sup +} has been studied. In the case of HD{sup +} the result of the high resolution experiment shows quantum interferences. Analysis of the quantum oscillations leads to a new understanding of the reaction dynamics. For H{sub 3}{sup +} it was for the first time possible to distinguish different IPF channels and to detect quantum interferences in the data. Finally the IPF of HF{sup +} was investigated in an energy range, where in previous experiments no conclusive results could be obtained. (orig.)

  19. Ultrafast Molecular Imaging by Laser Induced Electron Diffraction

    CERN Document Server

    Peters, Michel; Cornaggia, Christian; Saugout, Sébastien; Charron, Eric; Keller, Arne; Atabek, Osman

    2010-01-01

    We address the feasibility of imaging geometric and orbital structure of a polyatomic molecule on an attosecond time-scale using the Laser Induced Electron Diffraction, LIED, technique [T. Zuo \\textit{et al.}, Chem. Phys. Lett. \\textbf{259}, 313 (1996)]. We present numerical results obtained for the CO$_2$ molecule using a single active electron model. The molecular geometry (bond-lengths) is determined within 3% of accuracy from a diffraction pattern which also reflects the nodal properties of the initial molecular orbital. Robustness of the structure determination is discussed with respect to vibrational and rotational motions with a complete interpretation of the laser-induced mechanisms.

  20. Reliability of Power Electronic Converter Systems

    DEFF Research Database (Denmark)

    -link capacitance in power electronic converter systems; wind turbine systems; smart control strategies for improved reliability of power electronics system; lifetime modelling; power module lifetime test and state monitoring; tools for performance and reliability analysis of power electronics systems; fault......-tolerant adjustable speed drive systems; mission profile oriented reliability design in wind turbine and photovoltaic systems; reliability of power conversion systems in photovoltaic applications; power supplies for computers; and high-power converters. Reliability of Power Electronic Converter Systems is essential...... reading for researchers, professionals and students working with power electronics and their applications, particularly those specializing in the development and application of power electronic converters and systems....

  1. Charge, density and electron temperature in a molecular ultracold plasma

    CERN Document Server

    Rennick, C J; Ortega-Arroyo, J; Godin, P J; Grant, E R

    2009-01-01

    A Rydberg gas of NO entrained in a supersonic molecular beam releases electrons as it evolves to form an ultracold plasma. The size of this signal, compared with that extracted by the subsequent application of a pulsed electric field, determines the absolute magnitude of the plasma charge. This information, combined with the number density of ions, supports a simple thermochemical model that explains the evolution of the plasma to an ultracold electron temperature.

  2. Distinctive character of electronic and vibrational coherences in disordered molecular aggregates

    CERN Document Server

    Butkus, Vytautas; Abramavicius, Darius; Valkunas, Leonas

    2013-01-01

    Coherent dynamics of coupled molecules are effectively characterized by the two-dimensional (2D) electronic coherent spectroscopy. Depending on the coupling between electronic and vibrational states, oscillating signals of purely electronic, purely vibrational or mixed origin can be observed. Even in the "mixed" molecular systems two types of coherent beats having either electronic or vibrational character can be distinguished by analyzing oscillation Fourier maps, constructed from time-resolved 2D spectra. The amplitude of the beatings with the electronic character is heavily affected by the energetic disorder and consequently electronic coherences are quickly dephased. Beatings with the vibrational character depend weakly on the disorder, assuring their long-time survival. We show that detailed modeling of 2D spectroscopy signals of molecular aggregates providesdirect information on the origin of the coherent beatings.

  3. Waiting time distribution for electron transport in a molecular junction with electron-vibration interaction

    Science.gov (United States)

    Kosov, Daniel S.

    2017-02-01

    On the elementary level, electronic current consists of individual electron tunnelling events that are separated by random time intervals. The waiting time distribution is a probability to observe the electron transfer in the detector electrode at time t +τ given that an electron was detected in the same electrode at an earlier time t. We study waiting time distribution for quantum transport in a vibrating molecular junction. By treating the electron-vibration interaction exactly and molecule-electrode coupling perturbatively, we obtain the master equation and compute the distribution of waiting times for electron transport. The details of waiting time distributions are used to elucidate microscopic mechanism of electron transport and the role of electron-vibration interactions. We find that as nonequilibrium develops in the molecular junction, the skewness and dispersion of the waiting time distribution experience stepwise drops with the increase of the electric current. These steps are associated with the excitations of vibrational states by tunnelling electrons. In the strong electron-vibration coupling regime, the dispersion decrease dominates over all other changes in the waiting time distribution as the molecular junction departs far away from the equilibrium.

  4. Structural Dynamics of Electronic Systems

    Science.gov (United States)

    Suhir, E.

    2013-03-01

    The published work on analytical ("mathematical") and computer-aided, primarily finite-element-analysis (FEA) based, predictive modeling of the dynamic response of electronic systems to shocks and vibrations is reviewed. While understanding the physics of and the ability to predict the response of an electronic structure to dynamic loading has been always of significant importance in military, avionic, aeronautic, automotive and maritime electronics, during the last decade this problem has become especially important also in commercial, and, particularly, in portable electronics in connection with accelerated testing of various surface mount technology (SMT) systems on the board level. The emphasis of the review is on the nonlinear shock-excited vibrations of flexible printed circuit boards (PCBs) experiencing shock loading applied to their support contours during drop tests. At the end of the review we provide, as a suitable and useful illustration, the exact solution to a highly nonlinear problem of the dynamic response of a "flexible-and-heavy" PCB to an impact load applied to its support contour during drop testing.

  5. Electronic properties of organic monolayers and molecular devices

    Indian Academy of Sciences (India)

    D Vuillaume; S Lenfant; D Guerin; C Delerue; C Petit; G Salace

    2006-07-01

    We review some of our recent experimental results on charge transport in organic nanostructures such as self-assembled monolayer and monolayers of organic semiconductors. We describe a molecular rectifying junction made from a sequential self-assembly on silicon. These devices exhibit a marked current–voltage rectification behavior due to resonant transport between the Si conduction band and the molecule highest occupied molecular orbital of the molecule. We discuss the role of metal Fermi level pinning in the current–voltage behavior of these molecular junctions. We also discuss some recent insights on the inelastic electron tunneling behavior of Si/alkyl chain/metal junctions.

  6. Pure electron-electron dephasing in percolative aluminum ultrathin film grown by molecular beam epitaxy.

    Science.gov (United States)

    Lin, Shih-Wei; Wu, Yue-Han; Chang, Li; Liang, Chi-Te; Lin, Sheng-Di

    2015-01-01

    We have successfully grown ultrathin continuous aluminum film by molecular beam epitaxy. This percolative aluminum film is single crystalline and strain free as characterized by transmission electron microscopy and atomic force microscopy. The weak anti-localization effect is observed in the temperature range of 1.4 to 10 K with this sample, and it reveals that, for the first time, the dephasing is purely caused by electron-electron inelastic scattering in aluminum.

  7. Tunneling of electrons via rotor-stator molecular interfaces: combined ab initio and model study

    CERN Document Server

    Petreska, Irina; Pejov, Ljupco; Kocarev, Ljupco

    2015-01-01

    Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different shapes of tunneling barriers. Together with a rectangular barrier, we also consider a sinusoidal shape that captures the effects of the molecular internal structure more realistically. Quasiclassical approach with the Simmons' formula for current density is implemented. Special attention is paid on conformational dependence of the tunneling current. Our results confirm that the presence of the side aldehyde group enhances the interesting electronic properties of the pure anthracene molecule, making it a bistable system with geometry dependent transport properties. We also investigate the transition voltage and we show that confirmation dependent field emission could be observed in these molecular interfaces at realistically low voltages. The present study accompanies our previ...

  8. Component Based Electronic Voting Systems

    Science.gov (United States)

    Lundin, David

    An electronic voting system may be said to be composed of a number of components, each of which has a number of properties. One of the most attractive effects of this way of thinking is that each component may have an attached in-depth threat analysis and verification strategy. Furthermore, the need to include the full system when making changes to a component is minimised and a model at this level can be turned into a lower-level implementation model where changes can cascade to as few parts of the implementation as possible.

  9. Low-molecular-weight metabolite systems chemistry

    Directory of Open Access Journals (Sweden)

    Franz eHadacek

    2015-03-01

    Full Text Available Low-molecular-weight metabolites (LMWMs comprise primary or central and a plethora of intermediary or secondary metabolites, all of which are characterized by a molecular weight below 900 Dalton. The latter are especially prominent in sessile higher organisms, such as plants, corals, sponges and fungi, but are produced by all types of microbial organisms too. Common to all of these carbon molecules are oxygen, nitrogen and, to a lesser extent, sulfur, as heteroatoms. The latter can contribute as electron donators or acceptors to cellular redox chemistry and define the potential of the molecule to enter charge-transfer complexes. Furthermore, they allow LMWMs to serve as organic ligands in coordination complexes of various inorganic metals as central atoms. Especially the transition metals Fe, Cu and Mn can catalyze one electron reduction of molecular oxygen, which results in formation of free radical species and reactive follow-up reaction products. As antioxidants LMWMs can scavenge free radicals. Depending on the chemical environment, the same LMWMs can act as pro-oxidants by reducing molecular oxygen. The cellular regulation of redox homeostasis, a balance between oxidation and reduction, is still far from being understood. Charge-transfer and coordination complex formation with metals shapes LMWMs into gel-like matrices in the cytosol. The quasi-polymer structure is lost usually during the isolation procedure. In the gel state, LMWMs possess semiconductor properties. Also proteins and membranes are semiconductors. Together they can represent biotransistor components that can be part of a chemoelectrical signaling system that coordinates systems chemistry by initiating cell differentiation or tissue homeostasis, the activated and the resting cell state, when it is required. This concept is not new and dates back to Albert Szent-Györgyi.

  10. Fullerene-based Anchoring Groups for Molecular Electronics

    DEFF Research Database (Denmark)

    Martin, Christian A.; Ding, Dapeng; Sørensen, Jakob Kryger

    2008-01-01

    We present results on a new fullerene-based anchoring group for molecular electronics. Using lithographic mechanically controllable break junctions in vacuum we have determined the conductance and stability of single-molecule junctions of 1,4-bis(fullero[c]pyrrolidin-1-yl)benzene. The compound can...

  11. Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians

    DEFF Research Database (Denmark)

    Avery, James Emil

    2013-01-01

    of hyperspherical harmonics. A rudimentary software library has been implemented and preliminary benchmarks indicate very good performance: On average 40 ns, or approximately 80 clock cycles, per electron repulsion integral. This makes molecular Coulomb Sturmians competitive with Gaussian type orbitals in terms...

  12. Multistep photoinduced electron transfer in a photoacceptor terminated molecular triode

    NARCIS (Netherlands)

    Bakker, N.A.C.; Wiering, P.G.; Brouwer, A.M.; Warman, J.M.; Verhoeven, J.W.

    1990-01-01

    A mol.ecular triode (I) containing a nonconjugatively interconnected array (D2-D1-Pa) of 2 potential 1-electron donor (D) moieties and a powerful photoacceptor (Pa), is described. In a related diode (II) consisting of the array D1-Pa excitation of the photoacceptor, Pa, induces charge-separation as

  13. Self assembled monolayers on silicon for molecular electronics.

    Science.gov (United States)

    Aswal, D K; Lenfant, S; Guerin, D; Yakhmi, J V; Vuillaume, D

    2006-05-24

    We present an overview of various aspects of the self-assembly of organic monolayers on silicon substrates for molecular electronics applications. Different chemical strategies employed for grafting the self-assembled monolayers (SAMs) of alkanes having different chain lengths on native oxide of Si or on bare Si have been reviewed. The utility of different characterization techniques in determination of the thickness, molecular ordering and orientation, surface coverage, growth kinetics and chemical composition of the SAMs has been discussed by choosing appropriate examples. The metal counterelectrodes are an integral part of SAMs for measuring their electrical properties as well as using them for molecular electronic devices. A brief discussion on the variety of options available for the deposition of metal counterelectrodes, that is, soft metal contacts, vapor deposition and soft lithography, has been presented. Various theoretical models, namely, tunneling (direct and Fowler-Nordheim), thermionic emission, Poole-Frenkel emission and hopping conduction, used for explaining the electronic transport in dielectric SAMs have been outlined and, some experimental data on alkane SAMs have been analyzed using these models. It has been found that short alkyl chains show excellent agreement with tunneling models; while more experimental data on long alkyl chains are required to understand their transport mechanism(s). Finally, the concepts and realization of various molecular electronic components, that is, diodes, resonant tunnel diodes, memories and transistors, based on appropriate architecture of SAMs comprising of alkyl chains (sigma- molecule) and conjugated molecules (pi-molecule) have been presented.

  14. PREFACE: Strongly correlated electron systems Strongly correlated electron systems

    Science.gov (United States)

    Saxena, Siddharth S.; Littlewood, P. B.

    2012-07-01

    This special section is dedicated to the Strongly Correlated Electron Systems Conference (SCES) 2011, which was held from 29 August-3 September 2011, in Cambridge, UK. SCES'2011 is dedicated to 100 years of superconductivity and covers a range of topics in the area of strongly correlated systems. The correlated electronic and magnetic materials featured include f-electron based heavy fermion intermetallics and d-electron based transition metal compounds. The selected papers derived from invited presentations seek to deepen our understanding of the rich physical phenomena that arise from correlation effects. The focus is on quantum phase transitions, non-Fermi liquid phenomena, quantum magnetism, unconventional superconductivity and metal-insulator transitions. Both experimental and theoretical work is presented. Based on fundamental advances in the understanding of electronic materials, much of 20th century materials physics was driven by miniaturisation and integration in the electronics industry to the current generation of nanometre scale devices. The achievements of this industry have brought unprecedented advances to society and well-being, and no doubt there is much further to go—note that this progress is founded on investments and studies in the fundamentals of condensed matter physics from more than 50 years ago. Nevertheless, the defining challenges for the 21st century will lie in the discovery in science, and deployment through engineering, of technologies that can deliver the scale needed to have an impact on the sustainability agenda. Thus the big developments in nanotechnology may lie not in the pursuit of yet smaller transistors, but in the design of new structures that can revolutionise the performance of solar cells, batteries, fuel cells, light-weight structural materials, refrigeration, water purification, etc. The science presented in the papers of this special section also highlights the underlying interest in energy-dense materials, which

  15. Dynamics of photoionization from molecular electronic wavepacket states in intense pulse laser fields: A nonadiabatic electron wavepacket study

    Science.gov (United States)

    Matsuoka, Takahide; Takatsuka, Kazuo

    2017-04-01

    A theory for dynamics of molecular photoionization from nonadiabatic electron wavepackets driven by intense pulse lasers is proposed. Time evolution of photoelectron distribution is evaluated in terms of out-going electron flux (current of the probability density of electrons) that has kinetic energy high enough to recede from the molecular system. The relevant electron flux is in turn evaluated with the complex-valued electronic wavefunctions that are time evolved in nonadiabatic electron wavepacket dynamics in laser fields. To uniquely rebuild such wavefunctions with its electronic population being lost by ionization, we adopt the complex-valued natural orbitals emerging from the electron density as building blocks of the total wavefunction. The method has been implemented into a quantum chemistry code, which is based on configuration state mixing for polyatomic molecules. Some of the practical aspects needed for its application will be presented. As a first illustrative example, we show the results of hydrogen molecule and its isotope substitutes (HD and DD), which are photoionized by a two-cycle pulse laser. Photon emission spectrum associated with above threshold ionization is also shown. Another example is taken from photoionization dynamics from an excited state of a water molecule. Qualitatively significant effects of nonadiabatic interaction on the photoelectron spectrum are demonstrated.

  16. Advanced uncooled infrared system electronics

    Science.gov (United States)

    Neal, Henry W.

    1998-07-01

    Over the past two decades, Raytheon Systems Company (RSC), formerly Texas Instruments Defense Systems & Electronics Group, developed a robust family of products based on a low- cost, hybrid ferroelectric (FE) uncooled focal-plane array (FPA) aimed at meeting the needs for thermal imaging products across both military and commercial markets. Over the years, RSC supplied uncooled infrared (IR) sensors for applications such as in combat vehicles, man-portable weaponry, personnel helmets, and installation security. Also, various commercial IR systems for use in automobiles, boats, law enforcement, hand-held applications, building/site security, and fire fighting have been developed. These products resulted in a high degree of success where cooled IR platforms are too bulky and costly, and other uncooled implementations are less reliable or lack significant cost advantage. Proof of this great success is found in the large price reductions, the unprecedented monthly production rates, and the wide diversity of products and customers realized in recent years. The ever- changing needs of these existing and potential customers continue to fuel the advancement of both the primary technologies and the production capabilities of uncooled IR systems at RSC. This paper will describe a development project intended to further advance the system electronics capabilities of future uncooled IR products.

  17. Charge transport in molecular electronic junctions: compression of the molecular tunnel barrier in the strong coupling regime.

    Science.gov (United States)

    Sayed, Sayed Y; Fereiro, Jerry A; Yan, Haijun; McCreery, Richard L; Bergren, Adam Johan

    2012-07-17

    Molecular junctions are essentially modified electrodes familiar to electrochemists where the electrolyte is replaced by a conducting "contact." It is generally hypothesized that changing molecular structure will alter system energy levels leading to a change in the transport barrier. Here, we show the conductance of seven different aromatic molecules covalently bonded to carbon implies a modest range ( 2 eV range). These results are explained by considering the effect of bonding the molecule to the substrate. Upon bonding, electronic inductive effects modulate the energy levels of the system resulting in compression of the tunneling barrier. Modification of the molecule with donating or withdrawing groups modulate the molecular orbital energies and the contact energy level resulting in a leveling effect that compresses the tunneling barrier into a range much smaller than expected. Whereas the value of the tunneling barrier can be varied by using a different class of molecules (alkanes), using only aromatic structures results in a similar equilibrium value for the tunnel barrier for different structures resulting from partial charge transfer between the molecular layer and the substrate. Thus, the system does not obey the Schottky-Mott limit, and the interaction between the molecular layer and the substrate acts to influence the energy level alignment. These results indicate that the entire system must be considered to determine the impact of a variety of electronic factors that act to determine the tunnel barrier.

  18. Assembling molecular electronic junctions one molecule at a time.

    Science.gov (United States)

    Bonifas, Andrew P; McCreery, Richard L

    2011-11-01

    Diffusion of metal atoms onto a molecular monolayer attached to a conducting surface permits electronic contact to the molecules with minimal heat transfer or structural disturbance. Surface-mediated metal deposition (SDMD) involves contact between "cold" diffusing metal atoms and molecules, due to shielding of the molecules from direct exposure to metal vapor. Measurement of the current through the molecular layer during metal diffusion permits observation of molecular conductance for junctions containing as few as one molecule. Discrete conductance steps were observed for 1-10 molecules within a monolayer during a single deposition run, corresponding to "recruitment" of additional molecules as the contact area between the diffusing Au layer and molecules increases. For alkane monolayers, the molecular conductance measured with SDMD exhibited an exponential dependence on molecular length with a decay constant (β) of 0.90 per CH(2) group, comparable to that observed by other techniques. Molecular conductance values were determined for three azobenzene molecules, and correlated with the offset between the molecular HOMO and the contact Fermi level, as expected for hole-mediated tunneling. Current-voltage curves were obtained during metal deposition showed no change in shape for junctions containing 1, 2, and 10 molecules, implying minimal intermolecular interactions as single molecule devices transitioned into several molecules devices. SDMD represents a "soft" metal deposition method capable of providing single molecule conductance values, then providing quantitative comparisons to molecular junctions containing 10(6) to 10(10) molecules.

  19. Theory and Application of Dissociative Electron Capture in Molecular Identification

    CERN Document Server

    Havey, C D; Jones, T; Voorhees, K J; Laramee, J A; Cody, R B; Clougherty, D P; Eberhart, Mark; Voorhees, Kent J.; Laramee, James A.; Cody, Robert B.; Clougherty, Dennis P.

    2006-01-01

    The coupling of an electron monochromator (EM) to a mass spectrometer (MS) has created a new analytical technique, EM-MS, for the investigation of electrophilic compounds. This method provides a powerful tool for molecular identification of compounds contained in complex matrices, such as environmental samples. EM-MS expands the application and selectivity of traditional MS through the inclusion of a new dimension in the space of molecular characteristics--the electron resonance energy spectrum. However, before this tool can realize its full potential, it will be necessary to create a library of resonance energy scans from standards of the molecules for which EM-MS offers a practical means of detection. Here, an approach supplementing direct measurement with chemical inference and quantum scattering theory is presented to demonstrate the feasibility of directly calculating resonance energy spectra. This approach makes use of the symmetry of the transition-matrix element of the captured electron to discriminat...

  20. A new extension of classical molecular dynamics: An electron transfer algorithm.

    Science.gov (United States)

    Raskovalov, Anton

    2017-05-05

    The molecular dynamics is one of the most widely used methods for the simulation of the properties corresponding to ionic motion. Unfortunately, classical molecular dynamics cannot be applied for electron transfer simulation. Suggested modification of the molecular dynamics allows performing the electron transfer from one particle to another during simulation runtime. All additional data structure and the corresponding algorithms are presented in this article. The method can be applied to the systems with pair Van der Waals and Coulomb interactions. Moreover, it may be extended for many-bodied interatomic interactions. In addition, an algorithm of transference numbers calculation has been designed. This extension is not an independent method but it can be useful for simulating the systems with high concentration of electron donors and acceptors. © 2017 Wiley Periodicals, Inc.

  1. Systems biology in molecular psychiatry.

    Science.gov (United States)

    Gebicke-Haerter, P J

    2008-09-01

    The last ten to fifteen years have seen a remarkable shift of research strategies from hypothesis-driven, reductionistic to data driven, hypothesis-free approaches. This tendency has become evident after completion of the sequencing of the human genome, when publications under the label systems biology have been skyrocketing. This shift marks a gradual revision of scientific understanding of biological systems. Whilst the former has been component-oriented, precluding elements that do not belong to the hypothesis, the latter try to extract information from the whole system in the first place. Only with this information at hand, data driven strategies develop hypotheses. Data driven strategies unearth the immense complexity of biological systems and, hence, necessitate computer-aided support. Mathematical tools derived from chaos theory appear to be applicable in biological systems, but require significant improvements. The combination of high throughput data collection with in silico modelling of molecular or higher order systems can markedly extend our understanding of onset and progression of diseases. Undoubtedly, systems thinking in brain research is the greatest challenge for the years to come.

  2. Photoinduced electron transfer across molecular bridges: electron- and hole-transfer superexchange pathways.

    Science.gov (United States)

    Natali, Mirco; Campagna, Sebastiano; Scandola, Franco

    2014-06-21

    Photoinduced electron transfer plays key roles in many areas of chemistry. Superexchange is an effective model to rationalize photoinduced electron transfer, particularly when molecular bridges between donor and acceptor subunits are present. In this tutorial review we discuss, within a superexchange framework, the complex role played by the bridge, with an emphasis on differences between thermal and photoinduced electron transfer, oxidative and reductive photoinduced processes, charge separation and charge recombination. Modular bridges are also considered, with specific attention to the distance dependence of donor-acceptor electronic coupling and electron transfer rate constants. The possibility of transition, depending on the bridge energetics, from coherent donor-acceptor electron transfer to incoherent charge injection and hopping through the bridge is also discussed. Finally, conceptual analogies between bridge effects in photoinduced electron transfer and optical intervalence transfer are outlined. Selected experimental examples, instrumental to illustration of the principles, are discussed.

  3. Resonanant enhancement of molecular excitation intensity in inelastic electron scattering spectrum owing to interaction with plasmons in metallic nanoshell

    OpenAIRE

    Goliney, I. Yu.; Onykienko, Ye. V.

    2014-01-01

    A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in the nanoshell, which can be provided by a proper choice of the ratio of the inner and outer nanoshell radii, the cross-section of inelastic electron scattering at the molecular excitation energy is shown to grow significantly, because the molecular transit...

  4. Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

    KAUST Repository

    Sutton, Christopher

    2015-10-30

    Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π-conjugated molecules, oligomers, and polymers. Here, we provide an overview of the theoretical underpinnings of noncovalent intermolecular interactions and briefly discuss the computational chemistry approaches used to understand the magnitude of these interactions. These methodologies are then exploited to illustrate how noncovalent intermolecular interactions impact important electronic properties-such as the electronic coupling between adjacent molecules, a key parameter for charge-carrier transport-through a comparison between the prototype organic semiconductor pentacene with a series of N-substituted heteropentacenes. Incorporating an understanding of these interactions into the design of organic semiconductors can assist in developing novel materials systems from this fascinating molecular class. © 2015 American Chemical Society.

  5. Electronic structure of spin systems

    Energy Technology Data Exchange (ETDEWEB)

    Saha-Dasgupta, Tanusri

    2016-04-15

    Highlights: • We review the theoretical modeling of quantum spin systems. • We apply the Nth order muffin-tin orbital electronic structure method. • The method shows the importance of chemistry in the modeling. • CuTe{sub 2}O{sub 5} showed a 2-dimensional coupled spin dimer behavior. • Ti substituted Zn{sub 2}VO(PO{sub 4}){sub 2} showed spin gap behavior. - Abstract: Low-dimensional quantum spin systems, characterized by their unconventional magnetic properties, have attracted much attention. Synthesis of materials appropriate to various classes within these systems has made this field very attractive and a site of many activities. The experimental results like susceptibility data are fitted with the theoretical model to derive the underlying spin Hamiltonian. However, often such a fitting procedure which requires correct guess of the assumed spin Hamiltonian leads to ambiguity in deciding the representative model. In this review article, we will describe how electronic structure calculation within the framework of Nth order muffin-tin orbital (NMTO) based Wannier function technique can be utilized to identify the underlying spin model for a large number of such compounds. We will show examples from compounds belonging to vanadates and cuprates.

  6. EDITORIAL: Strongly correlated electron systems Strongly correlated electron systems

    Science.gov (United States)

    Ronning, Filip; Batista, Cristian

    2011-03-01

    Strongly correlated electrons is an exciting and diverse field in condensed matter physics. This special issue aims to capture some of that excitement and recent developments in the field. Given that this issue was inspired by the 2010 International Conference on Strongly Correlated Electron Systems (SCES 2010), we briefly give some history in order to place this issue in context. The 2010 International Conference on Strongly Correlated Electron Systems was held in Santa Fe, New Mexico, a reunion of sorts from the 1989 International Conference on the Physics of Highly Correlated Electron Systems that also convened in Santa Fe. SCES 2010—co-chaired by John Sarrao and Joe Thompson—followed the tradition of earlier conferences, in this century, hosted by Buzios (2008), Houston (2007), Vienna (2005), Karlsruhe (2004), Krakow (2002) and Ann Arbor (2001). Every three years since 1997, SCES has joined the International Conference on Magnetism (ICM), held in Recife (2000), Rome (2003), Kyoto (2006) and Karlsruhe (2009). Like its predecessors, SCES 2010 topics included strongly correlated f- and d-electron systems, heavy-fermion behaviors, quantum-phase transitions, non-Fermi liquid phenomena, unconventional superconductivity, and emergent states that arise from electronic correlations. Recent developments from studies of quantum magnetism and cold atoms complemented the traditional subjects and were included in SCES 2010. 2010 celebrated the 400th anniversary of Santa Fe as well as the birth of astronomy. So what's the connection to SCES? The Dutch invention of the first practical telescope and its use by Galileo in 1610 and subsequent years overturned dogma that the sun revolved about the earth. This revolutionary, and at the time heretical, conclusion required innovative combinations of new instrumentation, observation and mathematics. These same combinations are just as important 400 years later and are the foundation of scientific discoveries that were discussed

  7. Electronic transmission of three-terminal pyrene molecular bridge

    Institute of Scientific and Technical Information of China (English)

    Wang Li-Guang; Zhang Xiu-Mei; Terence Kin Shun Wong; Katsunori Tagami; Masaru Tsukada

    2009-01-01

    This paper investigates theoretically the electronic transmission spectra of the three terminal pyrene molecular bridge and the quantum current distribution on each bond by the tight-binding model based on nonequilibrium Green's function and the quantum current density approach, in which one π molecular orbital is taken into account per carbon atom when the energy levels and HOMO-LUMO gap are obtained. The transmission spectra show that the electronic transmission of the three terminal pyrene molecular bridge depends obviously on the incident electronic energy and the pyrene eigenencrgy. The symmetrical and oscillation properties of the transmission spectra are illustrated. A novel plus-minus energy switching function is found. The quantum current distribution shows that the loop currents inside the pyrene are induced, and some bond currents are much larger than the input and the output currents. The reasons why the loop currents and the larger bond currents are induced are the phase difference of the atomic orbits and the degeneracy of the molecular orbits. The calculations illustrate that the quantum current distributions are in good agreement with Kirchhoff quantum current conservation law.

  8. Participation of Low Molecular Weight Electron Carriers in Oxidative Protein Folding

    Directory of Open Access Journals (Sweden)

    József Mandl

    2009-03-01

    Full Text Available Oxidative protein folding is mediated by a proteinaceous electron relay system, in which the concerted action of protein disulfide isomerase and Ero1 delivers the electrons from thiol groups to the final acceptor. Oxygen appears to be the final oxidant in aerobic living organisms, although the existence of alternative electron acceptors, e.g. fumarate or nitrate, cannot be excluded. Whilst the protein components of the system are well-known, less attention has been turned to the role of low molecular weight electron carriers in the process. The function of ascorbate, tocopherol and vitamin K has been raised recently. In vitro and in vivo evidence suggests that these redox-active compounds can contribute to the functioning of oxidative folding. This review focuses on the participation of small molecular weight redox compounds in oxidative protein folding.

  9. Fullerenes, carbon nanotubes, and graphene for molecular electronics.

    Science.gov (United States)

    Pinzón, Julio R; Villalta-Cerdas, Adrián; Echegoyen, Luis

    2012-01-01

    With the constant growing complexity of electronic devices, the top-down approach used with silicon based technology is facing both technological and physical challenges. Carbon based nanomaterials are good candidates to be used in the construction of electronic circuitry using a bottom-up approach, because they have semiconductor properties and dimensions within the required physical limit to establish electrical connections. The unique electronic properties of fullerenes for example, have allowed the construction of molecular rectifiers and transistors that can operate with more than two logical states. Carbon nanotubes have shown their potential to be used in the construction of molecular wires and FET transistors that can operate in the THz frequency range. On the other hand, graphene is not only the most promising material for replacing ITO in the construction of transparent electrodes but it has also shown quantum Hall effect and conductance properties that depend on the edges or chemical doping. The purpose of this review is to present recent developments on the utilization carbon nanomaterials in molecular electronics.

  10. A generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices

    Science.gov (United States)

    Jiang, Jun; Kula, Mathias; Luo, Yi

    2006-01-01

    A generalized quantum chemical approach for electron transport in molecular devices is developed. It allows one to treat devices where the metal electrodes and the molecule are either chemically or physically bonded on equal footing. An extension to include the vibration motions of the molecule has also been implemented which has produced the inelastic electron-tunneling spectroscopy of molecular electronics devices with unprecedented accuracy. Important information about the structure of the molecule and of metal-molecule contacts that are not accessible in the experiment are revealed. The calculated current-voltage (I-V) characteristics of different molecular devices, including benzene-1,4-dithiolate, octanemonothiolate [H(CH2)8S], and octanedithiolate [S(CH2)8S] bonded to gold electrodes, are in very good agreement with experimental measurements.

  11. III - V semiconductor structures for biosensor and molecular electronics applications

    Energy Technology Data Exchange (ETDEWEB)

    Luber, S.M.

    2007-01-15

    The present work reports on the employment of III-V semiconductor structures to biosensor and molecular electronics applications. In the first part a sensor based on a surface-near two dimensional electron gas for a use in biological environment is studied. Such a two dimensional electron gas inherently forms in a molecular beam epitaxy (MBE) grown, doped aluminum gallium arsenide - gallium arsenide (AlGaAs-GaAs) heterostructure. Due to the intrinsic instability of GaAs in aqueous solutions the device is passivated by deposition of a monolayer of 4'-substituted mercaptobiphenyl molecules. The influence of these molecules which bind to the GaAs via a sulfur group is investigated by Kelvin probe measurements in air. They reveal a dependence of GaAs electron affinity on the intrinsic molecular dipole moment of the mercaptobiphenyls. Furthermore, transient surface photovoltage measurements are presented which demonstrate an additional influence of mercaptobiphenyl chemisorption on surface carrier recombination rates. As a next step, the influence of pH-value and salt concentration upon the sensor device is discussed based on the results obtained from sensor conductance measurements in physiological solutions. A dependence of the device surface potential on both parameters due to surface charging is deduced. Model calculations applying Poisson-Boltzmann theory reveal as possible surface charging mechanisms either the adsorption of OH- ions on the surface, or the dissociation of OH groups in surface oxides. A comparison between simulation settings and physical device properties indicate the OH- adsorption as the most probable mechanism. In the second part of the present study the suitability of MBE grown III-V semiconductor structures for molecular electronics applications is examined. In doing so, a method to fabricate nanometer separated, coplanar, metallic electrodes based on the cleavage of a supporting AlGaAs-GaAs heterostructure is presented. This is followed

  12. Design of Carborane Molecular Architectures via Electronic Structure Computations

    Directory of Open Access Journals (Sweden)

    Josep M. Oliva

    2009-01-01

    Full Text Available Quantum-mechanical electronic structure computations were employed to explore initial steps towards a comprehensive design of polycarborane architectures through assembly of molecular units. Aspects considered were (i the striking modification of geometrical parameters through substitution, (ii endohedral carboranes and proposed ejection mechanisms for energy/ion/atom/energy storage/transport, (iii the excited state character in single and dimeric molecular units, and (iv higher architectural constructs. A goal of this work is to find optimal architectures where atom/ion/energy/spin transport within carborane superclusters is feasible in order to modernize and improve future photoenergy processes.

  13. Electronic Nicotine Delivery Systems Key Facts Infographic

    Data.gov (United States)

    U.S. Department of Health & Human Services — Explore the Electronic Nicotine Delivery Systems Key Facts Infographic which outlines key facts related to electronic nicotine delivery systems (ENDS), including...

  14. Developer molecular size dependence of pattern formation of polymer type electron beam resists with various molecular weights

    Science.gov (United States)

    Takayama, Tomohiro; Asada, Hironori; Kishimura, Yukiko; Ochiai, Shunsuke; Hoshino, Ryoichi; Kawata, Atsushi

    2016-05-01

    The sensitivity and the resolution are affected by not only the nature of the resist such as a chemical structure and a molecular weight but also the developing process such as a developer molecular size. Exposure characteristics of positive-tone polymer resists having various molecular weights (Mw's) ranging from 60 k to 500 k are investigated using different ester solvents as a developer. The line-and-space (L/S) patterns are exposed by the electron beam writing system with an acceleration voltage of 50 kV and the samples are developed by amyl acetate, hexyl acetate and heptyl acetate. The pattern shape becomes better and the surface of the resist also becomes smoother with increasing developer molecular size, though the exposure dose required for the formation of the L/S pattern increases. The dose margin of pattern formation is also wider in all the resists having the different molecular weights. The dissolution in the unexposed portions of the 60k-Mw resist for heptyl acetate is reduced significantly compared with those for amyl acetate and hexyl acetate. The improvement of the pattern shape and the increasing of dose margin are remarkable in the low molecular weight resist. The 3σ of line width roughness tends to be smaller in the higher molecular weight resist and with the larger molecular size developer. Exposure experiment of the 35 nm pitch pattern using the 500k-Mw resist developed at the room temperature is presented.

  15. Explicit inclusion of electronic correlation effects in molecular dynamics

    Science.gov (United States)

    Julien, Jean-Pierre; Kress, Joel D.; Zhu, Jian-Xin

    2017-07-01

    We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for the inhomogeneity inherent in the process of quantum molecular dynamics (MD) simulations. We also propose an efficient algorithm based on the second-moment approximation to the electronic density of states for the search of the optimal variation parameters, from which the renormalized interatomic MD potentials are fully determined. By considering a minimal one-correlated-orbital Anderson model with parameterized spatial dependence of tight-binding hopping integrals, this fast GA-MD method is benchmarked with that using exact diagonalization to solve the GA variational parameters. The efficiency and accuracy are illustrated. We have demonstrated the effect of temperature coupled with electronic correlation on structural properties simulated with MD. This method will open up an unprecedented opportunity enabling large-scale quantum MD simulations of strongly correlated electronic materials.

  16. Ultrafast Molecular Three-Electron Collective Auger Decay

    Science.gov (United States)

    Feifel, Raimund

    2016-06-01

    A new class of many-electron Auger transitions in atoms was initially proposed over 40 years ago, but the first tentative evidence for its real existence was only adduced by Lee et al. in 1993, on the basis of the resonant Auger spectrum of Kr. Using a multi-electron coincidence technique with synchrotron radiation, we unambiguously showed very recently that the transition suggested by Lee et al. in Kr really does take place, but with a rather small branching ratio. Related inter-atomic three-electron transitions in rare gas clusters were recently predicted by Averbukh and Kolorenc and demonstrated by Ouchi et al.. From consideration of the energy levels involved it seems that the basic three-electron process could occur in molecules too, wherever a double inner-valence shell vacancy lies at a higher energy than the molecular triple ionisation onset. Experiments on CH_3F reveal for the first time the existence of this new decay pathway there, and calculations show that despite its three-electron nature, its effective oscillator strength is orders of magnitudes higher than in atoms, allowing an efficient competition with both molecular dissociation and two-electron decay channels on the ultrafast time scale. The dramatic enhancement of the molecular three-electron Auger transition can be explained in terms of a partial breakdown of the molecular orbital picture of ionisation. We predict that the collective decay pathway will be significant in a wide variety of heteroatomic molecules ionised by extreme UV and soft X-rays, particularly at Free-Electron-Lasers where double inner-shell vacancies can be created efficiently by two-photon transitions. G.N. Ogurtsov et al., Sov. Phys. Tech. Phys. 15, 1656 (1971) and V.V. Afrosimov et al., JETP Lett. 21, 249 (1975). I. Lee, R. Wehlitz, U. Becker and M. Ya. Amusia, J. Phys. B: At. Mol. Opt. Phys. 26, L41 (1993). J.H.D. Eland, R.J. Squibb, M. Mucke, S. Zagorodskikh, P. Linusson, and R. Feifel, New J. Phys. 17, 122001 (2015). V

  17. Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules.

    Science.gov (United States)

    Kobori, Tomoki; Sodeyama, Keitaro; Otsuka, Takao; Tateyama, Yoshitaka; Tsuneyuki, Shinji

    2013-09-07

    The fragment molecular orbital (FMO)-linear combination of molecular orbitals (LCMO) method incorporates as an efficient post-process calculation of one-electron orbitals of the whole system after the FMO total energy calculation. A straightforward way to increase the accuracy is inclusion of the trimer effect. Here, we derive a comprehensive formulation called the FMO3-LCMO method. To keep the computational costs of the trimer term low enough, we use a matrix-size reduction technique. We evaluated the accuracy and efficiency of the FMO3-LCMO scheme in model biological systems (alanine oligomer and chignolin). The results show that delocalized electronic orbitals with covalent and hydrogen bonds are better described at the trimer level, and the FMO3-LCMO method is applicable to quantitative evaluations of a wide range of frontier orbitals in large biosystems.

  18. NATO Advanced Study Institute on Electronic Structure of Polymers and Molecular Crystals

    CERN Document Server

    Ladik, János

    1975-01-01

    The NATO Advanced Study Institute on "Electronic Structure of Polymers and Molecular Crystals" was held at the Facultes Universi­ taires de Namur (F.U.N.) from September 1st till September 14th, 1974. We wish to express our appreciation to the NATO Scientific Affairs Division whose generous support made this Institute possible and to the Facultes Universitaires de Namur and the Societe Chimique de Belgique which provided fellowships and travel grants to a number of students. This volume contains the main lectures about the basic principles of the field and about different recent developments of the theory of the electronic structure of polymers and molecular crystals. The school started with the presentation of the basic SCF-LCAO theory of the electronic structure of periodic polymers and molecular crystals (contributions by Ladik, Andre & Delhalle) showing how a combination of quantum chemical and solid state physical methods can provide band structures for these systems. The numerical aspects of these ...

  19. Electronic Properties of Nano and Molecular Quantum Devices

    CERN Document Server

    Al-Owaedi, Oday Arkan Abbas

    2016-01-01

    The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and organometallic molecules, which offer unique concepts and new insights into the electronic properties of molecular junctions. Different families of molecules were studied using a combination of density functional theory DFT and nonequilibrium Greens function formalism of transport theory.The main results of this thesis are as follows. A quantum circuit rule for combining quantum interference effects in the conductive properties of oligo phenyleneethynylene OPE type molecules possessing three aromatic rings was investigated both theoretically and experimentally. The theoretical and experimental studies of conductance and the decay of conductance as a function of molecular length within a homologous series of oligoynes. The single molecule conductances of a series of bis-terpyridine com...

  20. First-Principles Simulations of Inelastic Electron Tunneling Spectroscopy of Molecular Electronic Devices

    Science.gov (United States)

    Jiang, Jun; Kula, Mathias; Lu, Wei; Luo, Yi

    2005-08-01

    A generalized Green's function theory is developed to simulate the inelastic electron tunneling spectroscopy (IETS) of molecular junctions. It has been applied to a realistic molecular junction with an octanedithiolate embedded between two gold contacts in combination with the hybrid density functional theory calculations. The calculated spectra are in excellent agreement with recent experimental results. Strong temperature dependence of the experimental IETS spectra is also reproduced. It is shown that the IETS is extremely sensitive to the intra-molecular conformation and to the molecule-metal contact geometry.

  1. Molecular Spectroscopy of Living Systems

    Science.gov (United States)

    Cheng, Ji-Xin

    2016-06-01

    Molecular spectroscopy has been a powerful tool in the study of molecules in gas phase, condensed phase, and at interfaces. The transition from in vitro spectroscopy to spectroscopic imaging of living systems is opening new opportunities to reveal cellular machinery and to enable molecule-based diagnosis (Science 2015, 350: 1054). Such a transition involves more than a simple combination of spectrometry and microscopy. In this presentation, I will discuss the most recent efforts that have pushed the physical limits of spectroscopic imaging in terms of spectral acquisition speed, detection sensitivity, spatial resolution and imaging depth. I will further highlight significant applications in functional analysis of single cells and in label-free detection of diseases.

  2. Molecular design of electron transport with orbital rule: toward conductance-decay free molecular junctions.

    Science.gov (United States)

    Tada, Tomofumi; Yoshizawa, Kazunari

    2015-12-28

    In this study, we report our viewpoint of single molecular conductance in terms of frontier orbitals. The orbital rule derived from orbital phase and amplitude is a powerful guideline for the qualitative understanding of molecular conductance in both theoretical and experimental studies. The essence of the orbital rule is the phase-related quantum interference, and on the basis of this rule a constructive or destructive pathway for electron transport is easily predicted. We have worked on the construction of the orbital rule for more than ten years and recently found from its application that π-stacked molecular junctions fabricated experimentally are in line with the concept for conductance-decay free junctions. We explain the orbital rule using benzene molecular junctions with the para-, meta- and ortho-connections and discuss linear π-conjugated chains and π-stacked molecular junctions with respect to their small decay factors in this manuscript.

  3. Electronic transport properties of a quinone-based molecular switch

    Science.gov (United States)

    Zheng, Ya-Peng; Bian, Bao-An; Yuan, Pei-Pei

    2016-09-01

    In this paper, we carried out first-principles calculations based on density functional theory and non-equilibrium Green's function to investigate the electronic transport properties of a quinone-based molecule sandwiched between two Au electrodes. The molecular switch can be reversibly switched between the reduced hydroquinone (HQ) and oxidized quinone (Q) states via redox reactions. The switching behavior of two forms is analyzed through their I- V curves, transmission spectra and molecular projected self-consistent Hamiltonian at zero bias. Then we discuss the transmission spectra of the HQ and Q forms at different bias, and explain the oscillation of current according to the transmission eigenstates of LUMO energy level for Q form. The results suggest that this kind of a quinone-based molecule is usable as one of the good candidates for redox-controlled molecular switches.

  4. Investigation of Terminal Group Effect on Electron Transport Through Open Molecular Structures

    Institute of Scientific and Technical Information of China (English)

    C.Preferencial Kala; P.Aruna Priya; D.John Thiruvadigal

    2013-01-01

    The effect of terminal groups on the electron transport through metal-molecule-metal system has been investigated using nonequilibrium Green's function (NEGF) formalism combined with extended Huckel theory (EHT).Au-molecule-Au junctions are constructed with borazine and BCN unit structure as core molecule and sulphur (S),oxygen (O),selenium (Se) and cyano-group (CN) as terminal groups.The electron transport characteristics of the borazine and BCN molecular systems are analyzed through the transmission spectra and the current-voltage curve.The results demonstrate that the terminal groups modifying the transport behaviors of these systems in a controlled way.Our result shows that,selenium is the best linker to couple borazine to Au electrode and oxygen is the best one to couple BCN to Au electrode.Furthermore,the results of borazine systems are compared with that of BCN molecular systems and are discussed.Simulation results show that the conductance through BCN molecular systems is four times larger than the borazine molecular systems.Negative differential resistance behavior is observed with borazine-CN system and the saturation feature appears in BCN systems.

  5. A molecularly based theory for electron transfer reorganization energy

    Energy Technology Data Exchange (ETDEWEB)

    Zhuang, Bilin; Wang, Zhen-Gang, E-mail: zgw@cheme.caltech.edu [Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125 (United States)

    2015-12-14

    Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule’s permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

  6. Modeling of power electronic systems with EMTP

    Science.gov (United States)

    Tam, Kwa-Sur; Dravid, Narayan V.

    1989-01-01

    In view of the potential impact of power electronics on power systems, there is need for a computer modeling/analysis tool to perform simulation studies on power systems with power electronic components as well as to educate engineering students about such systems. The modeling of the major power electronic components of the NASA Space Station Freedom Electric Power System is described along with ElectroMagnetic Transients Program (EMTP) and it is demonstrated that EMTP can serve as a very useful tool for teaching, design, analysis, and research in the area of power systems with power electronic components. EMTP modeling of power electronic circuits is described and simulation results are presented.

  7. Machine Learning of Molecular Electronic Properties in Chemical Compound Space

    CERN Document Server

    Montavon, Grégoire; Gobre, Vivekanand; Vazquez-Mayagoitia, Alvaro; Hansen, Katja; Tkatchenko, Alexandre; Müller, Klaus-Robert; von Lilienfeld, O Anatole

    2013-01-01

    The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning (ML) model, trained on a data base of \\textit{ab initio} calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity, and excitation energies. The ML model is based on a deep multi-task artificial neural network, exploiting underlying correlations between various molecular properties. The input is identical to \\emph{ab initio} methods, \\emph{i.e.} nucle...

  8. Reactions of small molecular systems

    Energy Technology Data Exchange (ETDEWEB)

    Wittig, C. [Univ. of Southern California, Los Angeles, CA (United States)

    1993-12-01

    This DOE program remains focused on small molecular systems relevant to combustion. Though a number of experimental approaches and machines are available for this research, the authors` activities are centered around the high-n Rydberg time-of-flight (HRTOF) apparatus in this laboratory. One student and one postdoc carry out experiments with this machine and also engage in small intra-group collaborations involving shared equipment. This past year was more productive than the previous two, due to the uninterrupted operation of the HRTOF apparatus. Results were obtained with CH{sub 3}OH, CH{sub 3}SH, Rg-HX complexes, HCOOH, and their deuterated analogs where appropriate. One paper is in print, three have been accepted for publication, and one is under review. Many preliminary results that augur well for the future were obtained with other systems such as HNO{sub 3}, HBr-HI complexes, toluene, etc. Highlights from the past year are presented below that display some of the features of this program.

  9. Molecular shape of Lumbricus terrestris erythrocruorin studied by electron microscopy and image analysis

    NARCIS (Netherlands)

    Boekema, Egbert J.; Heel, Marin van

    1989-01-01

    The molecular structure of erythrocruorin (hemoglobin) from Lumbricus terrestris has been studied by electron microscopy of negatively stained particles. Over 1000 molecular projections were selected from a number of electron micrographs and were then classified by multivariate statistical

  10. Molecular Dynamics Simulations of Shocks Including Electronic Heat Conduction and Electron-Phonon Coupling

    Science.gov (United States)

    Ivanov, Dmitriy S.; Zhigilei, Leonid V.; Bringa, Eduardo M.; De Koning, Maurice; Remington, Bruce A.; Caturla, Maria Jose; Pollaine, Stephen M.

    2004-07-01

    Shocks are often simulated using the classical molecular dynamics (MD) method in which the electrons are not included explicitly and the interatomic interaction is described by an effective potential. As a result, the fast electronic heat conduction in metals and the coupling between the lattice vibrations and the electronic degrees of freedom can not be represented. Under conditions of steep temperature gradients that can form near the shock front, however, the electronic heat conduction can play an important part in redistribution of the thermal energy in the shocked target. We present the first atomistic simulation of a shock propagation including the electronic heat conduction and electron-phonon coupling. The computational model is based on the two-temperature model (TTM) that describes the time evolution of the lattice and electron temperatures by two coupled non-linear differential equations. In the combined TTM-MD method, MD substitutes the TTM equation for the lattice temperature. Simulations are performed with both MD and TTM-MD models for an EAM Al target shocked at 300 kbar. The target includes a tilt grain boundary, which provides a region where shock heating is more pronounced and, therefore, the effect of the electronic heat conduction is expected to be more important. We find that the differences between the predictions of the MD and TTM-MD simulations are significantly smaller as compared to the hydrodynamics calculations performed at similar conditions with and without electronic heat conduction.

  11. Growth, modification and integration of carbon nanotubes into molecular electronics

    Science.gov (United States)

    Moscatello, Jason P.

    Molecules are the smallest possible elements for electronic devices, with active elements for such devices typically a few Angstroms in footprint area. Owing to the possibility of producing ultra-high density devices, tremendous effort has been invested in producing electronic junctions by using various types of molecules. The major issues for molecular electronics include (1) developing an effective scheme to connect molecules with the present micro- and nano-technology, (2) increasing the lifetime and stabilities of the devices, and (3) increasing their performance in comparison to the state-of-the-art devices. In this work, we attempt to use carbon nanotubes (CNTs) as the interconnecting nanoelectrodes between molecules and microelectrodes. The ultimate goal is to use two individual CNTs to sandwich molecules in a cross-bar configuration while having these CNTs connected with microelectrodes such that the junction displays the electronic character of the molecule chosen. We have successfully developed an effective scheme to connect molecules with CNTs, which is scalable to arrays of molecular electronic devices. To realize this far reaching goal, the following technical topics have been investigated. (1) Synthesis of multi-walled carbon nanotubes (MWCNTs) by thermal chemical vapor deposition (T-CVD) and plasma-enhanced chemical vapor deposition (PECVD) techniques (Chapter 3). We have evaluated the potential use of tubular and bamboo-like MWCNTs grown by T-CVD and PE-CVD in terms of their structural properties. (2) Horizontal dispersion of MWCNTs with and without surfactants, and the integration of MWCNTs to microelectrodes using deposition by dielectrophoresis (DEP) (Chapter 4). We have systematically studied the use of surfactant molecules to disperse and horizontally align MWCNTs on substrates. In addition, DEP is shown to produce impurityfree placement of MWCNTs, forming connections between microelectrodes. We demonstrate the deposition density is tunable by

  12. Electronic Transport in Molecular Junction Based on C20 Cages

    Institute of Scientific and Technical Information of China (English)

    OUYANG Fang-Ping; XU Hui

    2007-01-01

    Choosing closed-ended armchair(5,5)single-wall carbon nanotubes(CCNTs)as electrodes,we investigate the electron transport properties across an all-carbon molecular junction consisting of C20 molecules suspended between two semi-infinite carbon nanotubes.It is shown that the conductances are quite sensitive to the number of C20 molecules between electrodes for both configuration CFl and double-bonded models:the conductances of C20 dimers are markedly smaller than those of monomers.The physics is that incident electrons easily pass the C20 molecules and are predominantly scattered at the C20-C20 junctions.Moreover,we study the doping effect of such molecular junction by doping nitrogen atoms substitutionally.The bonding property of the molecular junction with configuration CFl has been analysed by calculating the Mulliken atomic charges.Our results have revealed that the C atoms in N-doped junctions are more ionic than those in pure-carbon ones,leading to the fact that N-doped junctions have relatively large conductance.

  13. Cognitive systems in electronic warfare

    Science.gov (United States)

    Kulpa, Krzysztof; Szczepankiewicz, Michał; Żywek, Marcin; Malanowski, Mateusz; Misiurewicz, Jacek; Samczyński, Piotr

    2017-04-01

    Electronic warfare (EW) techniques were invented 70 years ago and are still being developed, all the time with a key role played by their operators. However, a human operator responds far too slowly for the on-going needs since to be adequate to current threats the EW system reaction should be within 1 ms or less. Too slow reaction defers an achievement of the objectives, and generally may lead to disclosure of the applied strategy and to waste of resources. Developing the adequate response to the threat is a multifaceted matter that requires considerable experience and knowledge on the one hand, and thorough observation of outcomes of the applied strategy on the other hand. Such action requires the use of not only intelligence but also more complex algorithms for automatic control than the classical ones, and it heavily builds on the experience. It is therefore a cognitive task in its nature, and a human operator acts naturally this way. Consequently, a proper training and experience gained are what really matters. As a result of tests and actions in EW the operator builds his own knowledge base, thus, gains a capability of responding to the known threats in a balanced way. New threats, however, are much more challenging since they should be handled as fast as possible but in a fresh and creative manner. To this end, adapting the algorithms of radar jamming protection for the new conditions of the battlefield is an example of such challenging tasks. At present, such adjustments are done in a long feedback loop when the operator, after recognizing the problem, notifies the equipment manufacturers, and then, their engineers work on required solutions accordingly. Thus, the reaction time is counted in years, not a single milliseconds or seconds. Speeding up the response time is therefore the key issue, and a solution to it would be feasible only when cognitive systems were used. A concept of such cognitive system is presented in this paper.

  14. Molecular Electronic Angular Motion Transducer Broad Band Self-Noise

    Science.gov (United States)

    Zaitsev, Dmitry; Agafonov, Vadim; Egorov, Egor; Antonov, Alexander; Shabalina, Anna

    2015-01-01

    Modern molecular electronic transfer (MET) angular motion sensors combine high technical characteristics with low cost. Self-noise is one of the key characteristics which determine applications for MET sensors. However, until the present there has not been a model describing the sensor noise in the complete operating frequency range. The present work reports the results of an experimental study of the self-noise level of such sensors in the frequency range of 0.01–200 Hz. Based on the experimental data, a theoretical model is developed. According to the model, self-noise is conditioned by thermal hydrodynamic fluctuations of the operating fluid flow in the frequency range of 0.01–2 Hz. At the frequency range of 2–100 Hz, the noise power spectral density has a specific inversely proportional dependence of the power spectral density on the frequency that could be attributed to convective processes. In the high frequency range of 100–200 Hz, the noise is conditioned by the voltage noise of the electronics module input stage operational amplifiers and is heavily reliant to the sensor electrical impedance. The presented results allow a deeper understanding of the molecular electronic sensor noise nature to suggest the ways to reduce it. PMID:26610502

  15. Micro-Electronic Nose System

    Science.gov (United States)

    Zee, Frank C.

    2011-12-01

    The ability to "smell" various gas vapors and complex odors is important for many applications such as environmental monitoring for detecting toxic gases as well as quality control in the processing of food, cosmetics, and other chemical products for commercial industries. Mimicking the architecture of the biological nose, a miniature electronic nose system was designed and developed consisting of an array of sensor devices, signal-processing circuits, and software pattern-recognition algorithms. The array of sensors used polymer/carbon-black composite thin-films, which would swell or expand reversibly and reproducibly and cause a resistance change upon exposure to a wide variety of gases. Two types of sensor devices were fabricated using silicon micromachining techniques to form "wells" that confined the polymer/carbon-black to a small and specific area. The first type of sensor device formed the "well" by etching into the silicon substrate using bulk micromachining. The second type built a high-aspect-ratio "well" on the surface of a silicon wafer using SU-8 photoresist. Two sizes of "wells" were fabricated: 500 x 600 mum² and 250 x 250 mum². Custom signal-processing circuits were implemented on a printed circuit board and as an application-specific integrated-circuit (ASIC) chip. The circuits were not only able to measure and amplify the small resistance changes, which corresponded to small ppm (parts-per-million) changes in gas concentrations, but were also adaptable to accommodate the various characteristics of the different thin-films. Since the thin-films were not specific to any one particular gas vapor, an array of sensors each containing a different thin-film was used to produce a distributed response pattern when exposed to a gas vapor. Pattern recognition, including a clustering algorithm and two artificial neural network algorithms, was used to classify the response pattern and identify the gas vapor or odor. Two gas experiments were performed, one

  16. Fragmentation of molecular ions in slow electron collisions

    Energy Technology Data Exchange (ETDEWEB)

    Novotny, Steffen

    2008-06-25

    The fragmentation of positively charged hydrogen molecular ions by the capture of slow electrons, the so called dissociative recombination (DR), has been investigated in storage ring experiments at the TSR, Heidelberg, where an unique twin-electron-beam arrangement was combined with high resolution fragment imaging detection. Provided with well directed cold electrons the fragmentation kinematics were measured down to meV collision energies where pronounced rovibrational Feshbach resonances appear in the DR cross section. For thermally excited HD{sup +} the fragmentation angle and the kinetic energy release were studied at variable precisely controlled electron collision energies on a dense energy grid from 10 to 80 meV. The anisotropy described for the first time by Legendre polynomials higher 2{sup nd} order and the extracted rotational state contributions were found to vary on a likewise narrow energy scale as the rotationally averaged DR rate coefficient. Ro-vibrationally resolved DR experiments were performed on H{sub 2}{sup +} produced in distinct internal excitations by a novel ion source. Both the low-energy DR rate as well as the fragmentation dynamics at selected resonances were measured individually in the lowest two vibrational and first three excited rotational states. State-specific DR rates and angular dependences are reported. (orig.)

  17. X2000 power system electronics development

    Science.gov (United States)

    Carr, Greg; Deligiannis, Frank; Franco, Lauro; Jones, Loren; Lam, Barbara; Nelson, Ron; Pantaleon, Jose; Ruiz, Ian; Treichler, John; Wester, Gene; Sauers, Jim; Giampoli, Paul; Haskell, Russ; Mulvey, Jim; Repp, John

    2005-01-01

    The X2000 Power System Electronics (PSE) is a Jet Propulsion Laboratory (JPL) task to develop a new generation of power system building blocks for potential use on future deep space missions. The effort includes the development of electronic components and modules that can be used as building blocks in the design of generic spacecraft power systems.

  18. Survey of Electronic Payment Methods and Systems

    NARCIS (Netherlands)

    Havinga, Paul J.M.; Smit, Gerard J.M.; Helme, Arne

    1996-01-01

    In this paper an overview of electronic payment methods and systems is given. This survey is done as part of the Moby Dick project. Electronic payment systems can be grouped into three broad classes: traditional money transactions, digital currency and creditdebit payments. Such payment systems have

  19. Synthesis and Studies of Sulfur-Containing Heterocyclic Molecules for Molecular Electronics

    DEFF Research Database (Denmark)

    Mazzanti, Virginia

    This work describes the synthesis and studies of sulfur containing π conjugated heterocycles, which are considered interesting motifs in the field of molecular electronics. The first project, which is covered in Chapter 1, concerns the functionalization of tetracycle dibenzo[bc,fg][1,4]dithiapent......This work describes the synthesis and studies of sulfur containing π conjugated heterocycles, which are considered interesting motifs in the field of molecular electronics. The first project, which is covered in Chapter 1, concerns the functionalization of tetracycle dibenzo[bc,fg][1...... the synthesis of dimeric structures of redox active system tetrathiafulvalene (TTF). Molecules with different conjugation pathways bridging two TTFs were synthesized and studied using CV and DPV in order to probe the electronic interaction between these two redox units. The last aspect of this thesis, which...

  20. Multipurpose Platform for Electronic Currency System

    Directory of Open Access Journals (Sweden)

    Andreea Magdalena Dae

    2014-12-01

    Full Text Available Nowadays, there are multiple solutions for exchanging electronic currencies which will most probably replace physical money. This paper presents a platform for electronic currency system implemented within a Java smart card for accessing different types of products or services. The user interacts with an “electronic currency bank” and with a merchant through a secure protocol.

  1. Electronic Official Personnel Folder System

    Data.gov (United States)

    US Agency for International Development — The eOPF is a digital recreation of paper personnel folder that stores electronic personnel data spanning an individual's Federal career. eOPF allows employees to...

  2. Patterning molecular scale paramagnets at Au Surface: A root to Magneto-Molecular-Electronics

    CERN Document Server

    Messina, Paul C; Sorace, L; Rovai, D; Caneschi, A; Gatteschi, Dante; Messina, Paolo; Mannini, Matteo; Sorace, Lorenzo; Rovai, Donella; Caneschi, Andrea; Gatteschi, Dante

    2004-01-01

    Few examples of the exploitation of molecular magnetic properties in molecular electronics are known to date. Here we propose the realization of Self assembled monolayers (SAM) of a particular stable organic radical. This radical is meant to be used as a standard molecule on which to prove the validity of a single spin reading procedure known as ESR-STM. We demonstrate here that the radical is chemically anchored at the surface, preserves its magnetic functionality and can be imaged by STM. STM and ESR investigations of the molecular film is reported. We also discuss a range of possible applications, further than ESR-STM, of magnetic monolayers of simple purely organic magnetic molecule.

  3. A simple electron-beam lithography system

    DEFF Research Database (Denmark)

    Mølhave, Kristian; Madsen, Dorte Nørgaard; Bøggild, Peter

    2005-01-01

    A large number of applications of electron-beam lithography (EBL) systems in nanotechnology have been demonstrated in recent years. In this paper we present a simple and general-purpose EBL system constructed by insertion of an electrostatic deflector plate system at the electron-beam exit...... of the column of a scanning electron microscope (SEM). The system can easily be mounted on most standard SEM systems. The tested setup allows an area of up to about 50 x 50 pm to be scanned, if the upper limit for acceptable reduction of the SEM resolution is set to 10 run. We demonstrate how the EBL system can...

  4. Electronic absorption spectra and geometry of organic molecules an application of molecular orbital theory

    CERN Document Server

    Suzuki, Hiroshi

    1967-01-01

    Electronic Absorption Spectra and Geometry of Organic Molecules: An Application of Molecular Orbital Theory focuses on electronic absorption spectra of organic compounds and molecules. The book begins with the discussions on molecular spectra, electronic absorption spectra of organic compounds, and practical measures of absorption intensity. The text also focuses on molecular orbital theory and group theory. Molecular state functions; fundamental postulates of quantum theory; representation of symmetry groups; and symmetry operations and symmetry groups are described. The book also dis

  5. Computer Simulations of Molecular Electronic Devices in Vacuum and in Organic Solvents

    Science.gov (United States)

    Wang, Huachuan

    The main aim of this dissertation is to study the structure and dynamics of molecular electronic devices in vacuum and in solvent environment, with special focus on the mechanical properties and cross-section geometries of the break-junction down to the atomic level. The problem statement relies on how to overcome the limitations of observations from experiments, to interpret and reduce the gap between experiential measurements and theoretical studies. In order to reach this goal, a molecular system involving gold nano-electrodes, organic dithiol molecules and a driving-spring model has been built based on the experimental set-up of the break junction (BJ) technique. This technique can be classified as the mechanical controllable break junction (MCBJ) and scanning tunneling / atomic force microscope break junction (STM/AFM-BJ). We then generated self-assembled monolayers and molecular junctions by combining grand-canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation. These approaches allow us to calibrate the structure and dynamics of molecular junctions under multiple environmental factors simultaneously. In the final stage, conductance calculations are performed using the density functional theory (DFT) in combination with the Green's function techniques. The intermediate molecular junction structures could be used to perform electronic transport calculations to eventually close the force-structure-conductance loop.

  6. Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.

    Science.gov (United States)

    Zeng, Xiancheng; Hu, Hao; Hu, Xiangqian; Cohen, Aron J; Yang, Weitao

    2008-03-28

    Electron transfer (ET) reactions are one of the most important processes in chemistry and biology. Because of the quantum nature of the processes and the complicated roles of the solvent, theoretical study of ET processes is challenging. To simulate ET processes at the electronic level, we have developed an efficient density functional theory (DFT) quantum mechanical (QM)/molecular mechanical (MM) approach that uses the fractional number of electrons as the order parameter to calculate the redox free energy of ET reactions in solution. We applied this method to study the ET reactions of the aqueous metal complexes Fe(H(2)O)(6)(2+/3+) and Ru(H(2)O)(6)(2+/3+). The calculated oxidation potentials, 5.82 eV for Fe(II/III) and 5.14 eV for Ru(II/III), agree well with the experimental data, 5.50 and 4.96 eV, for iron and ruthenium, respectively. Furthermore, we have constructed the diabatic free energy surfaces from histogram analysis based on the molecular dynamics trajectories. The resulting reorganization energy and the diabatic activation energy also show good agreement with experimental data. Our calculations show that using the fractional number of electrons (FNE) as the order parameter in the thermodynamic integration process leads to efficient sampling and validate the ab initio QM/MM approach in the calculation of redox free energies.

  7. Transmission electron microscopy in molecular structural biology: A historical survey.

    Science.gov (United States)

    Harris, J Robin

    2015-09-01

    In this personal, historic account of macromolecular transmission electron microscopy (TEM), published data from the 1940s through to recent times is surveyed, within the context of the remarkable progress that has been achieved during this time period. The evolution of present day molecular structural biology is described in relation to the associated biological disciplines. The contribution of numerous electron microscope pioneers to the development of the subject is discussed. The principal techniques for TEM specimen preparation, thin sectioning, metal shadowing, negative staining and plunge-freezing (vitrification) of thin aqueous samples are described, with a selection of published images to emphasise the virtues of each method. The development of digital image analysis and 3D reconstruction is described in detail as applied to electron crystallography and reconstructions from helical structures, 2D membrane crystals as well as single particle 3D reconstruction of icosahedral viruses and macromolecules. The on-going development of new software, algorithms and approaches is highlighted before specific examples of the historical progress of the structural biology of proteins and viruses are presented.

  8. Data Acquisition System for Electron Energy Loss Coincident Spectrometers

    Institute of Scientific and Technical Information of China (English)

    Zhang Chi; Yu Xiaoqi; Yang Tao

    2005-01-01

    A Data Acquisition System (DAQ) for electron energy loss coincident spectrometers (EELCS) has been developed. The system is composed of a Multiplex Time-Digital Converter (TDC) that measures the flying time of positive and negative ions and a one-dimension positionsensitive detector that records the energy loss of scattering electrons. The experimental data are buffered in a first-in-first-out(FIFO) memory module, then transferred from the FIFO memory to PC by the USB interface. The DAQ system can record the flying time of several ions in one collision, and allows of different data collection modes. The system has been demonstrated at the Electron Energy Loss Coincident Spectrometers at the Laboratory of Atomic and Molecular Physics, USTC. A detail description of the whole system is given and experimental results shown.

  9. Reliability of power electronic converter systems

    CERN Document Server

    Chung, Henry Shu-hung; Blaabjerg, Frede; Pecht, Michael

    2016-01-01

    This book outlines current research into the scientific modeling, experimentation, and remedial measures for advancing the reliability, availability, system robustness, and maintainability of Power Electronic Converter Systems (PECS) at different levels of complexity.

  10. Resonanant enhancement of molecular excitation intensity in inelastic electron scattering spectrum owing to interaction with plasmons in metallic nanoshell

    CERN Document Server

    Goliney, I Yu

    2014-01-01

    A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in the nanoshell, which can be provided by a proper choice of the ratio of the inner and outer nanoshell radii, the cross-section of inelastic electron scattering at the molecular excitation energy is shown to grow significantly, because the molecular transition borrows the oscillator strength from a plasmon. The enhancement of the inelastic electron scattering by the molecule makes it possible to observe molecular transitions with an electron microscope. The dependences of the EEL spectra on the relative arrangement of the molecule and the nanoshell, the ratio between the inner and outer nanoshell radii, and the scattering angle are plotted and analyzed.

  11. High perveance electron gun for the electron cooling system

    CERN Document Server

    Korotaev, Yu V; Petrov, A; Sidorin, A; Smirnov, A; Syresin, E M; Titkova, I

    2000-01-01

    The cooling time in the electron cooling system is inversely proportional to the beam current. To obtain high current of the electron beam the control electrode of the gun is provided with a positive potential and an electrostatic trap for secondary electrons appears inside the electron gun. This leads to a decrease in the gun perveance. To avoid this problem, the adiabatic high perveance electron gun with the clearing control electrode is designed in JINR (J. Bosser, Y. Korotaev, I. Meshkov, E. Syresin et al., Nucl. Instr. and Meth. A 391 (1996) 103. Yu. Korotaev, I. Meshkov, A. Sidorin, A. Smirnov, E. Syresin, The generation of electron beams with perveance of 3-6 mu A/V sup 3 sup / sup 2 , Proceedings of SCHEF'99). The clearing control electrode has a transverse electric field, which clears secondary electrons. Computer simulations of the potential map were made with RELAX3D computer code (C.J. Kost, F.W. Jones, RELAX3D User's Guide and References Manual).

  12. Non-adiabatic molecular Hamiltonian: Canonical transformation coupling electronic and vibrational motions

    OpenAIRE

    Hubac, Ivan; Babinec, Peter; Polasek, Martin; Urban, Jan; Mach, Pavel; Masik, Jozef; Leszczynski, Jerzy

    1998-01-01

    The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can pass from crude approximation to adiabatic approximation and then to non-adiabatic (diabatic) Hamiltonian. This leads to renormalized fermions and renormalized diabatic phonons. Simple calculations on $H_{2}$, $HD$, and $D_{2}$ systems are performed and compar...

  13. Anonymity control in electronic check systems

    Institute of Scientific and Technical Information of China (English)

    Ma Chunguang; Yang Yixian; Hu Zhengming

    2005-01-01

    Electronic check systems, as one of electronic payment systems, are more desirable than other electronic cash systems. In the system, only a single check is used to pay any price that is not more than the face value. The main problem in check systems is to design an efficient refund mechanism that makes refund checks undistinguished from initial checks during payment and deposit. The problem of anonymity control also called fairness is also an important issue in check systems. All check systems yet are unconditional anonymity that opens the door to misuse for crime such as laundering and blackmailing. In this paper, the notion of anonymity revocation is introduced to electronic check system for the first time, and a model of fair electronic check system is proposed. An efficient fair online electronic check system with reusable refund is presented. In the system, a passive trustee is employed to revoke the anonymity of un-honest users. Moreover, the system solves the reusability problem of refunds thanks to the RSA-based partially signature. The system is efficient and meets all basic security requirements.

  14. A Quantum of Solace: molecular electronics of benzodiazepines

    Science.gov (United States)

    Turin, Luca; Horsfield, Andrew; Stoneham, Marshall

    2011-03-01

    Benzodiazepines and related drugs modulate the activity of GABA-A receptors, the main inhibitory receptor of the central nervous system. The prevailing view is that these drugs bind at the interface between two receptor subunits and allosterically modulate the response to GABA. In this talk I shall present evidence that benzodiazepines work instead by facilitating electron transport from the cytoplasm to a crucial redox-sensitive group in the gamma subunit. If this idea is correct, benzodiazepines should not only be regarded as keys fitting into a lock, but also as one-electron chemical field-effect transistors fitting into an electronic circuit. Supported by DARPA Grant N66001-10-1-4062.

  15. Nonlinear identification of power electronic systems

    OpenAIRE

    Chau, KT; Chan, CC

    1995-01-01

    This paper presents a new approach to modelling power electronic systems using nonlinear system identification. By employing the nonlinear autoregressive moving average with exogenous input (NARMAX) technique, the parametric model of power electronic systems can be derived from the time-domain data. This approach possesses some advantages over available circuit-oriented modelling approaches, such as no small-signal approximation, no circuit idealization and no detailed knowledge of system ope...

  16. Dengue virus identification by transmission electron microscopy and molecular methods in fatal dengue hemorrhagic fever.

    Science.gov (United States)

    Limonta, D; Falcón, V; Torres, G; Capó, V; Menéndez, I; Rosario, D; Castellanos, Y; Alvarez, M; Rodríguez-Roche, R; de la Rosa, M C; Pavón, A; López, L; González, K; Guillén, G; Diaz, J; Guzmán, M G

    2012-12-01

    Dengue virus is the most significant virus transmitted by arthropods worldwide and may cause a potentially fatal systemic disease named dengue hemorrhagic fever. In this work, dengue virus serotype 4 was detected in the tissues of one fatal dengue hemorrhagic fever case using electron immunomicroscopy and molecular methods. This is the first report of dengue virus polypeptides findings by electron immunomicroscopy in human samples. In addition, not-previously-documented virus-like particles visualized in spleen, hepatic, brain, and pulmonary tissues from a dengue case are discussed.

  17. Synthesis and Studies of Sulfur-Containing Heterocyclic Molecules for Molecular Electronics

    DEFF Research Database (Denmark)

    Mazzanti, Virginia

    the synthesis of dimeric structures of redox active system tetrathiafulvalene (TTF). Molecules with different conjugation pathways bridging two TTFs were synthesized and studied using CV and DPV in order to probe the electronic interaction between these two redox units. The last aspect of this thesis, which......This work describes the synthesis and studies of sulfur containing π conjugated heterocycles, which are considered interesting motifs in the field of molecular electronics. The first project, which is covered in Chapter 1, concerns the functionalization of tetracycle dibenzo[bc,fg][1...

  18. Molecular Understanding of Fullerene - Electron Donor Interactions in Organic Solar Cells

    KAUST Repository

    Ryno, Sean M.

    2016-09-13

    Organic solar cells hold promise of providing low-cost, renewable power generation, with current devices providing up to 13% power conversion efficiency. The rational design of more performant systems requires an in-depth understanding of the interactions between the electron donating and electron accepting materials within the active layers of these devices. Here, we explore works that give insight into the intermolecular interactions between electron donors and electron acceptors, and the impact of molecular orientations and environment on these interactions. We highlight, from a theoretical standpoint, the effects of intermolecular interactions on the stability of charge carriers at the donor/acceptor interface and in the bulk and how these interactions influence the nature of the charge transfer states as wells as the charge separation and charge transport processes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Recent advances in molecular electronics based on carbon nanotubes.

    Science.gov (United States)

    Bourgoin, Jean-Philippe; Campidelli, Stéphane; Chenevier, Pascale; Derycke, Vincent; Filoramo, Arianna; Goffman, Marcelo F

    2010-01-01

    Carbon nanotubes (CNTs) have exceptional physical properties that make them one of the most promising building blocks for future nanotechnologies. They may in particular play an important role in the development of innovative electronic devices in the fields of flexible electronics, ultra-high sensitivity sensors, high frequency electronics, opto-electronics, energy sources and nano-electromechanical systems (NEMS). Proofs of concept of several high performance devices already exist, usually at the single device level, but there remain many serious scientific issues to be solved before the viability of such routes can be evaluated. In particular, the main concern regards the controlled synthesis and positioning of nanotubes. In our opinion, truly innovative use of these nano-objects will come from: (i) the combination of some of their complementary physical properties, such as combining their electrical and mechanical properties, (ii) the combination of their properties with additional benefits coming from other molecules grafted on the nanotubes, and (iii) the use of chemically- or bio-directed self-assembly processes to allow the efficient combination of several devices into functional arrays or circuits. In this article, we outline the main issues concerning the development of carbon nanotubes based electronics applications and review our recent results in the field.

  20. Molecular assembly in natural and engineered systems

    CERN Document Server

    Howorka, Stefan

    2011-01-01

    This volume explores some of the most exciting recent advances in basic research on molecular assembly in natural and engineered systems and how this knowledge is leading to advances in the various fields.* This series provides a forum for discussion of new discoveries, approaches, and ideas * Contributions from leading scholars and industry experts * Reference guide for researchers involved in molecular biology and related fields

  1. Tunneling of electrons via rotor-stator molecular interfaces: Combined ab initio and model study

    Science.gov (United States)

    Petreska, Irina; Ohanesjan, Vladimir; Pejov, Ljupčo; Kocarev, Ljupčo

    2016-07-01

    Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different shapes of tunneling barriers. Together with a rectangular barrier, we also consider a sinusoidal shape that captures the effects of the molecular internal structure more realistically. Quasiclassical approach with the Simmons' formula for current density is implemented. Special attention is paid on conformational dependence of the tunneling current. Our results confirm that the presence of the side aldehyde group enhances the interesting electronic properties of the pure anthracene molecule, making it a bistable system with geometry dependent transport properties. We also investigate the transition voltage and we show that conformation-dependent field emission could be observed in these molecular interfaces at realistically low voltages. The present study accompanies our previous work where we investigated the coherent transport via strongly coupled delocalized orbital by application of Non-equilibrium Green's Function Formalism.

  2. Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity

    Directory of Open Access Journals (Sweden)

    Roman F. Nalewajski

    2002-04-01

    Full Text Available Abstract: Recent studies on applications of the information theoretic concepts to molecular systems are reviewed. This survey covers the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to many electron probabilities, the local information distance analysis of molecular charge distributions, the charge transfer descriptors of the donor-acceptor reactive systems, the elements of a “thermodynamic” description of molecular charge displacements, both “vertical” (between molecular fragments for the fixed overall density and “horizontal” (involving different molecular densities, with the entropic representation description provided by the information theory. The average uncertainty measures of bond multiplicities in molecular “communication” systems are also briefly summarized. After an overview of alternative indicators of the information distance (entropy deficiency, missing information between probability distributions the properties of the “stockholder” densities, which minimize the entropy deficiency relative to the promolecule reference, are summarized. In particular, the surprisal analysis of molecular densities is advocated as an attractive information-theoretic tool in the electronic structure theory, supplementary to the familiar density difference diagrams. The subsystem information density equalization rules satisfied by the Hirshfeld molecular fragments are emphasized: the local values of alternative information distance densities of subsystems are equal to the corresponding global value, characterizing the molecule as a whole. These local measures of the information content are semi-quantitatively related to the molecular density difference function. In the density functional theory the effective external potentials of molecular fragments are defined, for which

  3. Molecularly imprinted polymers as recognition materials for electronic tongues.

    Science.gov (United States)

    Huynh, Tan-Phat; Kutner, Wlodzimierz

    2015-12-15

    For over three decades now, molecularly imprinted polymers (MIPs) have successfully been used for selective chemical sensing because the shape and size of their imprinted molecular cavities perfectly matched those of the target analyte molecules. Moreover, orientation of recognizing sites of these cavities corresponded to those of the binding sites of the template molecules. In contrast, electronic tongue (e-tongue) is usually an array of low-affinity recognition units. Its selectivity is based on recognition pattern or multivariate analysis. Merging these two sensing devices led to a synergetic hybrid sensor, an MIP based e-tongue. Fabrication of these e-tongues permitted simultaneous sensing and discriminating several analytes in complex solutions of many components so that these arrays compensated for limitation in cross-reactivity of MIPs. Apparently, analytical signals generated by MIP-based e-tongues, compared to those of ordinary sensor arrays, were more reliable where a unique pattern or 'fingerprint' for each analyte was generated. Additionally, several transduction platforms (from spectroscopic to electrochemical) engaged in constructing MIP-based e-tongues, found their broad and flexible applications. The present review critically evaluates achievements in recent developments of the MIP based e-tongues for chemosensing.

  4. Beyond the Born-Oppenheimer approximation: a treatment of electronic flux density in electronically adiabatic molecular processes.

    Science.gov (United States)

    Diestler, D J

    2013-06-01

    Intuition suggests that a molecular system in the electronic ground state Φ0 should exhibit an electronic flux density (EFD) in response to the motion of its nuclei. If that state is described by the Born-Oppenheimer approximation (BOA), however, a straightforward calculation of the EFD yields zero, since the electrons are in a stationary state, regardless of the state of the nuclear motion. Here an alternative pathway to a nonzero EFD from a knowledge of only the BOA ground-state wave function is proposed. Via perturbation theory a complete set of approximate vibronic eigenfunctions of the whole Hamiltonian is generated. If the complete non-BOA wave function is expressed in the basis of these vibronic eigenfunctions, the ground-state contribution to the EFD is found to involve a summation over excited states. Evaluation of this sum through the so-called "average excitation energy approximation" produces a nonzero EFD. An explicit formula for the EFD for the prototypical system, namely, oriented H2+ vibrating in the electronic ground state, is derived.

  5. Diabatic Population Matrix Formalism for Performing Molecular Mechanics Style Simulations with Multiple Electronic States.

    Science.gov (United States)

    Park, Jae Woo; Rhee, Young Min

    2014-12-09

    An accurate description of nonbonded interactions is important in investigating dynamics of molecular systems. In many situations, fixed point charge models are successfully applied to explaining various chemical phenomena. However, these models with conventional formulations will not be appropriate in elucidating the detailed dynamics during nonadiabatic events. This is mainly because the chemical properties of any molecule, especially its electronic populations, significantly change with respect to molecular distortions in the vicinity of the surface crossing. To overcome this issue in molecular simulations yet within the framework of the fixed point charge model, we define a diabatic electronic population matrix and substitute it for the conventional adiabatic partial charges. We show that this matrix can be readily utilized toward attaining more reliable descriptions of Coulombic interactions, in combination with the interpolation formalism for obtaining the intramolecular interaction potential. We demonstrate how the mixed formalism with the diabatic charges and the interpolation can be applied to molecular simulations by conducting adiabatic and nonadiabatic molecular dynamics trajectory calculations of the green fluorescent protein chromophore anion in aqueous environment.

  6. Molecular motor assembly of a biomimetic system

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    @@ Active biological molecules and functional structures can be fabricated into a bio-mimetic system by using molecular assembly method. Such materials can be used for the drug delivery, disease diagnosis and therapy, and new nanodevice construction.

  7. Orthogonal photoswitching in a multifunctional molecular system

    NARCIS (Netherlands)

    Lerch, Michael M.; Hansen, Mickel J.; Velema, Willem A.; Szymanski, Wiktor; Feringa, Ben L.

    2016-01-01

    The wavelength-selective, reversible photocontrol over various molecular processes in parallel remains an unsolved challenge. Overlapping ultraviolet-visible spectra of frequently employed photoswitches have prevented the development of orthogonally responsive systems, analogous to those that rely o

  8. An electronic voting system supporting vote weights

    OpenAIRE

    Eliasson, C.; Zúquete, A.

    2006-01-01

    Typically each voter contributes with one vote for an election. But there are some elections where voters can have different weights associated with their vote. In this paper we provide a solution for allowing an arbitrary number of weights and weight values to be used in an electronic voting system. We chose REVS, Robust Electronic Voting System, a voting system designed to support Internet voting processes, as the start point for studying the introduction of vote weights. To the best of our...

  9. Dissociative electron attachment to CO2 produces molecular oxygen

    Science.gov (United States)

    Wang, Xu-Dong; Gao, Xiao-Fei; Xuan, Chuan-Jin; Tian, Shan Xi

    2016-03-01

    Until recently, it was widely regarded that only one reaction pathway led to the production of molecular oxygen in Earth's prebiotic primitive atmosphere: a three-body recombination reaction of two oxygen atoms and a third body that removes excess energy. However, an additional pathway has recently been observed that involves the photodissociation of CO2 on exposure to ultraviolet light. Here we demonstrate a further pathway to O2 production, again from CO2, but via dissociative electron attachment (DEA). Using anion-velocity image mapping, we provide experimental evidence for a channel of DEA to CO2 that produces O2(X3Σ-g) + C-. This observed channel coexists in the same energy range as the competitive three-body dissociation of CO2 to give O + O + C-. The abundance of low-energy electrons in interstellar space and the upper atmosphere of Earth suggests that the contributions of these pathways are significant and should be incorporated into atmospheric chemistry models.

  10. Structural and electronic properties of Diisopropylammonium bromide molecular ferroelectric crystal

    Science.gov (United States)

    Alsaad, A.; Qattan, I. A.; Ahmad, A. A.; Al-Aqtash, N.; Sabirianov, R. F.

    2015-10-01

    We report the results of ab-initio calculations based on Generalized Gradient Approximation (GGA) and hybrid functional (HSE06) of electronic band structure, density of states and partial density of states to get a deep insight into structural and electronic properties of P21 ferroelectric phase of Diisopropylammonium Bromide molecular crystal (DIPAB). We found that the optical band gap of the polar phase of DIPAB is ∼ 5 eV confirming it as a good dielectric. Examination of the density of states and partial density of states reveal that the valence band maximum is mainly composed of bromine 4p orbitals and the conduction band minimum is dominated by carbon 2p, carbon 2s, and nitrogen 2s orbitals. A unique aspect of P21 ferroelectric phase is the permanent dipole within the material. We found that P21 DIPAB has a spontaneous polarization of 22.64 consistent with recent findings which make it good candidate for the creation of ferroelectric tunneling junctions (FTJs) which have the potential to be used as memory devices.

  11. On the feasibility of molecular motion studies by the electron-electron double resonance method

    Science.gov (United States)

    Antsiferova, L. I.; Ivanova, A. N.; Kulagina, T. P.

    ELDOR spectra for a spin system of axially symmetric g-factor have been computed for brownian rotational diffusion and jump models by using the stochastic liouville equation. The ELDOR spectra were shown to be sensitive to very slow rotations which may provide unique information on the details of molecular dynamics. The theoretical results are compared with some experimental data.

  12. Corrosion Reliability of Electronic Systems

    DEFF Research Database (Denmark)

    Ambat, Rajan; Jensen, Stine G.; Møller, Per

    2008-01-01

    Inherently two factors namely multi-material usage and potential bias makes electronic devices susceptible to corrosion if exposed to humid conditions. The problem is compounded today due to miniaturization and contamination effects. The reduction in size of the components and close spacing...... on a Printed Circuit Board (PCB) for high density packing has greatly increased the risk of corrosion under humid conditions. An important issue is the failures due to electrolytic metal migration. This paper describes an investigation of the electrolytic migration of Sn-Pb solder lines on PCBs in humid...

  13. Design of a Molecular Memory Device: The Electron Transfer Shift Register Memory

    Science.gov (United States)

    Beratan, D.

    1993-01-01

    A molecular shift register memory at the molecular level is described. The memory elements consist of molecules can exit in either an oxidized or reduced state and the bits are shifted between the cells with photoinduced electron transfer reactions.

  14. Numerical study of electronic density of states and conductance of a molecular wire coupled with an external molecule

    Directory of Open Access Journals (Sweden)

    S. A. Ketabi

    2006-12-01

    Full Text Available   There is a great interest in the electronic properties of conjugated polymers. Numerous works on the electronic and conduction properties of single-chain conjugated polymers have been published. From an electronic conduction point of view, these systems are quasi-one dimensional. The aim of this paper is to try to investigate corresponding properties in conducting polymers in higher of one-dimension. We study the electronic properties of a polyacetylene chain connected to other molecules. The effect of the size of the molecule and the strength of the coupling to the molecular wire is investigated. The results show that with the increase of the strength of the molecular wire/molecule coupling, the band gap of the system decreases and causes high electronic conduction.

  15. Electronic Dental Records System Adoption.

    Science.gov (United States)

    Abramovicz-Finkelsztain, Renata; Barsottini, Claudia G N; Marin, Heimar Fatima

    2015-01-01

    The use of Electronic Dental Records (EDRs) and management software has become more frequent, following the increase in prevelance of new technologies and computers in dental offices. The purpose of this study is to identify and evaluate the use of EDRs by the dental community in the São Paulo city area. A quantitative case study was performed using a survey on the phone. A total of 54 offices were contacted and only one declinedparticipation in this study. Only one office did not have a computer. EDRs were used in 28 offices and only four were paperless. The lack of studies in this area suggests the need for more usability and implementation studies on EDRs so that we can improve EDR adoption by the dental community.

  16. Fulleropyrrolidine end-capped molecular wires for molecular electronics--synthesis, spectroscopic, electrochemical, and theoretical characterization

    DEFF Research Database (Denmark)

    Sørensen, Jakob Kryger; Fock, Jeppe; Pedersen, Anders Holmen;

    2011-01-01

    -withdrawing ester group present. The effect of extending the p-system of the central wire from 1,4-phenylenediamine to 2,7-fluorenediamine was investigated by absorption, fluorescence, and electrochemical methods. The central wire and the C(60) end-groups were found not to electronically communicate in the ground...

  17. Design for Reliability of Power Electronic Systems

    DEFF Research Database (Denmark)

    Wang, Huai; Ma, Ke; Blaabjerg, Frede

    2012-01-01

    Advances in power electronics enable efficient and flexible processing of electric power in the application of renewable energy sources, electric vehicles, adjustable-speed drives, etc. More and more efforts are devoted to better power electronic systems in terms of reliability to ensure high...... on a 2.3 MW wind power converter is discussed with emphasis on the reliability critical components IGBTs. Different aspects of improving the reliability of the power converter are mapped. Finally, the challenges and opportunities to achieve more reliable power electronic systems are addressed....

  18. Charge-Transfer Emitting Triarylborane π-Electron Systems.

    Science.gov (United States)

    Li, Sheng-Yong; Sun, Zuo-Bang; Zhao, Cui-Hua

    2017-08-07

    Triarylboranes have attracted significantly increasing research interest as a remarkable class of photoelectronic π-electron materials. Because of the presence of vacant p orbital on the B center, the boryl group is a very unique electron acceptor that exhibits not only electron-accepting ability through p-π* conjugation but also high Lewis acidity to coordinate with Lewis bases and steric bulk arising from the aryl substituent on the B center to get enough kinetic stability. Thus, the incorporation of a trivalent B element into π-conjugated systems is an efficient strategy to tune the electronic and stereo structures and thus the photoelectronic properties of π-electron systems. When an electron-donating group, such as amino, is present, triarylboranes would likely display intramolecular charge-transfer transitions. These kinds of molecules are often highly emissive. In addition, the geometry of the molecules has a great impact on the emission properties. In this Forum Article, we herein describe our recent progress on the charge-transfer emitting triarylborane π-electron systems with novel geometries, which include the lateral boryl-substituted π-system with amino groups at the terminal positions, the o,o'-substituted biaryl π-system with boryl and amino groups at the o,o'-positions, a triarylborane-based BODIPY system, and a B,N/S-bridged ladder-type π-system. We mainly put the emphasis on the molecular design concept, structure-property relationships, intriguing emission properties and great applications of the corresponding triarylborane π-systems.

  19. Electron ionization LC-MS with supersonic molecular beams--the new concept, benefits and applications.

    Science.gov (United States)

    Seemann, Boaz; Alon, Tal; Tsizin, Svetlana; Fialkov, Alexander B; Amirav, Aviv

    2015-11-01

    A new type of electron ionization LC-MS with supersonic molecular beams (EI-LC-MS with SMB) is described. This system and its operational methods are based on pneumatic spray formation of the LC liquid flow in a heated spray vaporization chamber, full sample thermal vaporization and subsequent electron ionization of vibrationally cold molecules in supersonic molecular beams. The vaporized sample compounds are transferred into a supersonic nozzle via a flow restrictor capillary. Consequently, while the pneumatic spray is formed and vaporized at above atmospheric pressure the supersonic nozzle backing pressure is about 0.15 Bar for the formation of supersonic molecular beams with vibrationally cold sample molecules without cluster formation with the solvent vapor. The sample compounds are ionized in a fly-though EI ion source as vibrationally cold molecules in the SMB, resulting in 'Cold EI' (EI of vibrationally cold molecules) mass spectra that exhibit the standard EI fragments combined with enhanced molecular ions. We evaluated the EI-LC-MS with SMB system and demonstrated its effectiveness in NIST library sample identification which is complemented with the availability of enhanced molecular ions. The EI-LC-MS with SMB system is characterized by linear response of five orders of magnitude and uniform compound independent response including for non-polar compounds. This feature improves sample quantitation that can be approximated without compound specific calibration. Cold EI, like EI, is free from ion suppression and/or enhancement effects (that plague ESI and/or APCI) which facilitate faster LC separation because full separation is not essential. The absence of ion suppression effects enables the exploration of fast flow injection MS-MS as an alternative to lengthy LC-MS analysis. These features are demonstrated in a few examples, and the analysis of the main ingredients of Cannabis on a few Cannabis flower extracts is demonstrated. Finally, the advantages of

  20. Data base systems in electronic design engineering

    Science.gov (United States)

    Williams, D.

    1980-01-01

    The concepts of an integrated design data base system (DBMS) as it might apply to an electronic design company are discussed. Data elements of documentation, project specifications, project tracking, firmware, software, electronic and mechanical design can be integrated and managed through a single DBMS. Combining the attributes of a DBMS data handler with specialized systems and functional data can provide users with maximum flexibility, reduced redundancy, and increased overall systems performance. Although some system overhead is lost due to redundancy in transitory data, it is believed the combination of the two data types is advisable rather than trying to do all data handling through a single DBMS.

  1. Data base systems in electronic design engineering

    Science.gov (United States)

    Williams, D.

    1980-01-01

    The concepts of an integrated design data base system (DBMS) as it might apply to an electronic design company are discussed. Data elements of documentation, project specifications, project tracking, firmware, software, electronic and mechanical design can be integrated and managed through a single DBMS. Combining the attributes of a DBMS data handler with specialized systems and functional data can provide users with maximum flexibility, reduced redundancy, and increased overall systems performance. Although some system overhead is lost due to redundancy in transitory data, it is believed the combination of the two data types is advisable rather than trying to do all data handling through a single DBMS.

  2. Reaction dynamics in polyatomic molecular systems

    Energy Technology Data Exchange (ETDEWEB)

    Miller, W.H. [Lawrence Berkeley Laboratory, CA (United States)

    1993-12-01

    The goal of this program is the development of theoretical methods and models for describing the dynamics of chemical reactions, with specific interest for application to polyatomic molecular systems of special interest and relevance. There is interest in developing the most rigorous possible theoretical approaches and also in more approximate treatments that are more readily applicable to complex systems.

  3. Thermodynamic consequence of the new attribution of bands in the electronic absorption spectrum of electron donor-iodine-solvent systems

    Science.gov (United States)

    Abramov, Sergey P.

    1999-06-01

    The subject review pays attention to the peculiarities in behaviour of bands in the electronic absorption spectra of electron donor-iodine-solvent systems, the appearance of which is associated with the intermolecular interaction of molecular iodine with electron donor organic molecules. The new concept of the bands’ attribution to the isomeric equilibrium molecular charge-transfer complexes (CTCs) of CTC-I and CTC-II types is considered. The features of possible phase transitions in the solid state are discussed on the basis of the thermodynamic properties and electronic structures of the CTC-I and CTC-II in electron donor-iodine-solvent systems. The stabilisation of the CTC-II structure with the temperature lowering coincided in many cases with the electrons’ localisation in the solid state structures having charge-transfer bonds.

  4. An Internet Based Anonymous Electronic Cash System

    Directory of Open Access Journals (Sweden)

    Israt Jahan

    2015-04-01

    Full Text Available There is an increase activity in research to improve the current electronic payment system which is parallel with the progress of internet. Electronic cash system is a cryptographic payment system which offers anonymity during withdrawal and purchase. Electronic cash displays serial numbers which can be recorded to allow further tracing. Contrary to their physical counterparts, e-cash have an inherent limitation; they are easy to copy and reuse (double-spending. An observer is a tamper-resistant device, issued by the Internet bank, which is incorporated with the Internet user’s computer that prevents double-spending physically, i.e., the user has no access to her e-cash and therefore he cannot copy them. In this paper, we shall present an anonymous electronic cash scheme on the internet which incorporates tamper-resistant device with user-module.

  5. Magnetic and electronic properties of porphyrin-based molecular nanowires

    Directory of Open Access Journals (Sweden)

    Jia-Jia Zheng

    2016-01-01

    Full Text Available Using spin-polarized density functional theory calculations, we performed theoretical investigations on the electronic and magnetic properties of transition metal embedded porphyrin-based nanowires (TM-PNWs, TM = Cr, Mn, Co, Ni, Cu, and Zn. Our results indicate that Ni-PNW and Zn-PNW are nonmagnetic while the rest species are magnetic, and the magnetic moments in TM-PNWs and their corresponding isolated monomer structures are found to be the same. In addition, the spin coupling in the magnetic nanowires can be ignored leading to their degenerate AFM and FM states. These results can be ascribed to the weak intermetallic interactions because of the relatively large distances between neighbor TM atoms. Among all TM-PNW structures considered here, only Mn-PNW shows a half-metallic property while the others are predicted to be semiconducting. The present work paves a new way of obtaining ferromagnetic porphyrin-based nanowires with TM atoms distributed separately and orderly, which are expected to be good candidates for catalysts, energy storage and molecular spintronics.

  6. Probing Molecular Organization and Electronic Dynamics at Buried Organic Interfaces

    Science.gov (United States)

    Roberts, Sean

    2015-03-01

    Organic semiconductors are a promising class of materials due to their ability to meld the charge transport capabilities of semiconductors with many of the processing advantages of plastics. In thin film organic devices, interfacial charge transfer often comprises a crucial step in device operation. As molecular materials, the density of states within organic semiconductors often reflect their intermolecular organization. Truncation of the bulk structure of an organic semiconductor at an interface with another material can lead to substantial changes in the density of states near the interface that can significantly impact rates for interfacial charge and energy transfer. Here, we will present the results of experiments that utilize electronic sum frequency generation (ESFG) to probe buried interfaces in these materials. Within the electric dipole approximation, ESFG is only sensitive to regions of a sample that experience a breakage of symmetry, which occurs naturally at material interfaces. Through modeling of signals measured for thin organic films using a transfer matrix-based formalism, signals from buried interfaces between two materials can be isolated and used to uncover the interfacial density of states.

  7. Electron transport in molecular junctions with graphene as protecting layer

    Energy Technology Data Exchange (ETDEWEB)

    Hüser, Falco; Solomon, Gemma C., E-mail: gsolomon@nano.ku.dk [Nano-Science Center and Department of Chemistry, University of Copenhagen, 2100 København Ø (Denmark)

    2015-12-07

    We present ab initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for the design of particularly stable and reproducible devices. We observe that the signals from the molecule in the electronic transmission are overlayed by the signatures of the graphene sheet, thus raising the need for a reinterpretation of the transmission. On the other hand, we see that our results are stable with respect to various defects in the graphene. For weakly physiosorbed molecules, no signs of interaction with the graphene are evident, so the transport properties are determined by offresonant tunnelling between the gold leads across an extended structure that includes the molecule itself and the additional graphene layer. Compared with pure gold electrodes, calculated conductances are about one order of magnitude lower due to the increased tunnelling distance. Relative differences upon changing the end group and the length of the molecule on the other hand, are similar.

  8. Magnetic and electronic properties of porphyrin-based molecular nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Jia-Jia; Li, Qiao-Zhi; Dang, Jing-Shuang; Zhao, Xiang, E-mail: xzhao@mail.xjtu.edu.cn [Institute for Chemical Physics & Department of Chemistry, MOE Key Laboratory for Non-equilibrium Condensed Matter and Quantum Engineering, School of Science, Xi’an Jiaotong University, Xi’an 710049 (China); Wang, Wei-Wei [Research Center for Computational Science, Institute for Molecular Science, Okazaki, Aichi 444-8585 (Japan)

    2016-01-15

    Using spin-polarized density functional theory calculations, we performed theoretical investigations on the electronic and magnetic properties of transition metal embedded porphyrin-based nanowires (TM-PNWs, TM = Cr, Mn, Co, Ni, Cu, and Zn). Our results indicate that Ni-PNW and Zn-PNW are nonmagnetic while the rest species are magnetic, and the magnetic moments in TM-PNWs and their corresponding isolated monomer structures are found to be the same. In addition, the spin coupling in the magnetic nanowires can be ignored leading to their degenerate AFM and FM states. These results can be ascribed to the weak intermetallic interactions because of the relatively large distances between neighbor TM atoms. Among all TM-PNW structures considered here, only Mn-PNW shows a half-metallic property while the others are predicted to be semiconducting. The present work paves a new way of obtaining ferromagnetic porphyrin-based nanowires with TM atoms distributed separately and orderly, which are expected to be good candidates for catalysts, energy storage and molecular spintronics.

  9. Electronic and Magnetic Structure of Octahedral Molecular Sieves

    Science.gov (United States)

    Morey-Oppenheim, Aimee M.

    The major part of this research consists of magnetic and electronic studies of metal doped cryptomelane-type manganese oxide octahedral molecular sieves (KOMS-2). The second part of this study involves the magnetic characterization of cobalt doped MCM-41 before and after use in the synthesis of single walled carbon nanotubes. Manganese oxides have been used widely as bulk materials in catalysis, chemical sensors, and batteries due to the wide range of possible stable oxidation states. The catalytic function of manganese oxides is further tuned by doping the material with numerous transition metals. It is of particular interest the oxidation states of Mn present after doping. New titrations to determine the oxidation state of Mn were investigated. To further examine the structure of KOMS-2, the magnetic contribution of dopant metals was also examined. The KOMS-2 structure having both diamagnetic and paramagnetic metal ions substitutions was studied. MCM-41 with the incorporation of cobalt into the structure was analyzed for its magnetic properties. The material undergoes significant structural change during the synthesis of single walled carbon nanotubes. It was the focus of this portion of the research to do a complete magnetic profile of both the before and after reaction material.

  10. Security in Electronic Payment Systems

    Directory of Open Access Journals (Sweden)

    Roxana Turcu

    2014-12-01

    Full Text Available The payment security becomes fundamental in our days. Based on this statement I have decided to deepen this subject and to study the online payment systems and the connection between them. I have observed that this area becomes the hackers’ attraction and I have realized how important the security of the ecommerce is. Also I have done a research of the possible attacks and I have searched for the countermeasures of this attacks. The result of my research is my payment gateway solution presented in the following lines.

  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. Quantum implementation of the unitary coupled cluster for simulating molecular electronic structure

    Science.gov (United States)

    Shen, Yangchao; Zhang, Xiang; Zhang, Shuaining; Zhang, Jing-Ning; Yung, Man-Hong; Kim, Kihwan

    2017-02-01

    In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used ab initio methods, which is critically limited by its nonunitary nature. The unitary modification as an ideal solution to the problem is, however, extremely inefficient in classical conventional computation. Here, we provide experimental evidence that indeed the unitary version of the coupled-cluster ansatz can be reliably performed in a physical quantum system, a trapped-ion system. We perform a simulation on the electronic structure of a molecular ion (HeH+), where the ground-state energy surface curve is probed, the energies of the excited states are studied, and bond dissociation is simulated nonperturbatively. Our simulation takes advantages from quantum computation to overcome the intrinsic limitations in classical computation, and our experimental results indicate that the method is promising for preparing molecular ground states for quantum simulations.

  13. NEW METHOD FOR CALCULATING MOLECULAR ORBITALS WITH APPLICATION TO CYCLIC SYSTEMS,

    Science.gov (United States)

    New method for calculating molecular orbitals with application to cyclic systems: Stud; of the quantum mechanical problem of an electron bound to a configuration of N overlapping potentials. Reprinted from ’The Physical Review ’.

  14. Disordered strongly correlated electronic systems

    Science.gov (United States)

    Javan Mard, Hossein

    Disorder can have a vast variety of consequences for the physics of phase transitions. Some transitions remain unchanged in the presence of disorder while others are completely destroyed. In this dissertation we study the effects of quenched disorder on electronic systmens at zero temperature. First, we perform variational studies of the interaction-localization problem to describe the interaction-induced renormalizations of the effective (screened) random potential seen by quasiparticles. Here we present results of careful finite-size scaling studies for the conductance of disordered Hubbard chains at half-filling and zero temperature. While our results indicate that quasiparticle wave functions remain exponentially localized even in the presence of moderate to strong repulsive interactions, we show that interactions produce a strong decrease of the characteristic conductance scale g* signaling the crossover to strong localization. This effect, which cannot be captured by a simple renormalization of the disorder strength, instead reflects a peculiar non-Gaussian form of the spatial correlations of the screened disordered potential, a hitherto neglected mechanism to dramatically reduce the impact of Anderson localization (interference) effects. Second, we formulate a strong-disorder renormalization-group (SDRG) approach to study the beta function of the tight-binding model in one dimension with both diagonal and off-diagonal disorder for states at the band center. We show that the SDRG method, when used to compute transport properties, yields exact results since it is identical to the transfer matrix method. The beta function is shown to be universal when only off-diagonal disorder is present even though single-parameter scaling is known to be violated. A different single-parameter scaling theory is formulated for this particular (particle-hole symmetric) case. Upon breaking particle-hole symmetry (by adding diagonal disorder), the beta function is shown to

  15. On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents.

    Science.gov (United States)

    Oruganti, Baswanth; Durbeej, Bo

    2016-09-01

    We employ computational methods to investigate the possibility of using electron-donating or electron-withdrawing substituents to reduce the free-energy barriers of the thermal isomerizations that limit the rotational frequencies achievable by synthetic overcrowded alkene-based molecular motors. Choosing as reference systems one of the fastest motors known to date and two variants thereof, we consider six new motors obtained by introducing electron-donating methoxy and dimethylamino or electron-withdrawing nitro and cyano substituents in conjugation with the central olefinic bond connecting the two (stator and rotator) motor halves. Performing density functional theory calculations, we then show that electron-donating (but not electron-withdrawing) groups at the stator are able to reduce the already small barriers of the reference motors by up to 18 kJ mol(-1). This result outlines a possible strategy for improving the rotational frequencies of motors of this kind. Furthermore, exploring the origin of the catalytic effect, it is found that electron-donating groups exert a favorable steric influence on the thermal isomerizations, which is not manifested by electron-withdrawing groups. This finding suggests a new mechanism for controlling the critical steric interactions of these motors. Graphical Abstract The introduction of electron-donating groups in one of the fastest rotary molecular motors known to date is found to reduce the free-energy barriers of the thermal steps that limit the rotational frequencies by up to 18 kJ mol(-1).

  16. The Intelligent Technologies of Electronic Information System

    Science.gov (United States)

    Li, Xianyu

    2017-08-01

    Based upon the synopsis of system intelligence and information services, this paper puts forward the attributes and the logic structure of information service, sets forth intelligent technology framework of electronic information system, and presents a series of measures, such as optimizing business information flow, advancing data decision capability, improving information fusion precision, strengthening deep learning application and enhancing prognostic and health management, and demonstrates system operation effectiveness. This will benefit the enhancement of system intelligence.

  17. Weight Estimation of Electronic Power Conversion Systems

    OpenAIRE

    Wen, Bo

    2011-01-01

    Electronic power conversion systems with large number of power converters have a variety of applications, such as data center, electric vehicles and future smart â nanogridâ in residential home. Those systems could have very different architectures. For example, one system could be based on ac, dc or hybrid power distribution bus, and the bus voltage could be different. Also those systems have great need to develop low-cost architectures which reduce weight, increase efficiency and improve...

  18. Molecular potentials and wave function mapping by high-resolution electron spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kimberg, Victor, E-mail: victor.kimberg@pks.mpi.de [Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Straße 38, 01187 Dresden (Germany); Miron, Catalin, E-mail: miron@synchrotron-soleil.fr [Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, BP 48, FR-91192 Gif-sur-Yvette Cedex (France)

    2014-08-15

    Highlights: • Some studies related to the vibrational wave functions mapping phenomenon are reviewed. • The core-excited vibrational wave functions were mapped using dissociative and bound final states. • High-resolution experimental data is accompanied by ab initio calculations. • The mapping phenomenon allows one to extract constants of the molecular potentials. • The mapping techniques are general and can be applied for the study of many systems. - Abstract: The recent development of high brightness 3{sup rd} generation soft X-ray sources and high energy resolution electron spectrometers made it possible to accurately trace quantum phenomena associated to the vibrational dynamics in core-excited molecules. The present paper reviews the recent results on mapping of vibrational wave functions and molecular potentials based on electron spectroscopy. We discuss and compare the mapping phenomena in various systems, stressing the advantages of the resonant X-ray scattering for studying of the nuclear dynamics and spectroscopic constants of small molecules. The experimental results discussed in the paper are most often accompanied by state-of-the-art ab initio calculations allowing for a deeper understanding of the quantum effects. Besides its fundamental interest, the vibrational wave function mapping is shown to be useful for the analysis of core- and valence-excited molecular states based on the reflection principle.

  19. Power Electronics in Wind Turbine Systems

    DEFF Research Database (Denmark)

    Blaabjerg, Frede; Chen, Zhe; Teodorescu, Remus

    2006-01-01

    the conventional, fossil (and short term) based energy sources to renewable energy resources. The other is to use high efficient power electronics in power systems, power production and end-user application. This paper discuss the most emerging renewable energy source, wind energy, which by means of power...... electronics is changing from being a minor energy source to be acting as an important power source in the energy system. By that wind power is also getting an added value in the power system operation....

  20. Symmetry of many-electron systems

    CERN Document Server

    Kaplan, I G

    2013-01-01

    Symmetry of Many-Electron Systems discusses the group-theoretical methods applied to physical and chemical problems. Group theory allows an individual to analyze qualitatively the elements of a certain system in scope. The text evaluates the characteristics of the Schrodinger equations. It is proved that some groups of continuous transformation from the Lie groups are useful in identifying conditions and in developing wavefunctions. A section of the book is devoted to the utilization of group-theoretical methods in quantal calculations on many-electron systems. The focus is on the use of group

  1. Sensor Arrays and Electronic Tongue Systems

    Directory of Open Access Journals (Sweden)

    Manel del Valle

    2012-01-01

    Full Text Available This paper describes recent work performed with electronic tongue systems utilizing electrochemical sensors. The electronic tongues concept is a new trend in sensors that uses arrays of sensors together with chemometric tools to unravel the complex information generated. Initial contributions and also the most used variant employ conventional ion selective electrodes, in which it is named potentiometric electronic tongue. The second important variant is the one that employs voltammetry for its operation. As chemometric processing tool, the use of artificial neural networks as the preferred data processing variant will be described. The use of the sensor arrays inserted in flow injection or sequential injection systems will exemplify attempts made to automate the operation of electronic tongues. Significant use of biosensors, mainly enzyme-based, to form what is already named bioelectronic tongue will be also presented. Application examples will be illustrated with selected study cases from the Sensors and Biosensors Group at the Autonomous University of Barcelona.

  2. Blind Signatures in Electronic Voting Systems

    Science.gov (United States)

    Kucharczyk, Marcin

    Electronic voting systems are created to facilitate the election, accelerate voting and counting votes and increase turnout for the election. The main problems of the electronic systems are related with the assurance of system security (cryptographic security and protection against frauds) and a guarantee that the voters are anonymous. The authorization of voters and the anonymity of them seem to be contradictory, but it is possible to create such a system where the both requirements are met. Some solutions, the most common e-voting systems, are presented in the paper. These models are adjusted to the demands and implemented in the polls system for quality of teaching evaluation where anonymity is very important. The blind signature protocol, model directed to user's anonymity, is a very good solution of the authorization and anonymity problem in the polls system with remote access only, as it was described in the paper.

  3. Electron Impact Ionization and Fragmentation Dynamics of Small Atomic and Molecular Clusters

    Science.gov (United States)

    Dorn, Alexander

    2016-09-01

    New ionization and fragmentation reactions emerge if target atoms or molecules are embedded in an environment as it is the case in small clusters or in the condensed phase. These can be intermolecular energy and charge transfer processes or a completely modified fragmentation behavior of the molecular ions. Here we study low energy electron impact induced ionization with a multi-electron and ion imaging spectrometer (reaction microscope) and a supersonic gas jet target which can produce small clusters of various target species. Interatomic reactions are studied for the model system of weakly bound Ar2 dimers. Here, the coincident detection of three electrons and two ions gives detailed insight in interatomic Coulombic decay and radiative charge transfer processes. Such processes were also found in bio-relevant systems like water clusters. We studied pure and water-mixed clusters of tetrahydrofuran (C4H8O, THF) which is the simplest analog of deoxyribose in the DNA backbone. One observation is that ionization of the outermost valence orbital for the monomer leads to stable THF ions. In contrast if THF is bound to another THF or a water molecule the molecular ring breaks. In addition we identify intermolecular Coulombic decay induced by energy transfer from a water molecule ionized in the inner valence shell to the neighboring THF molecule.

  4. Power electronics for renewable energy systems

    DEFF Research Database (Denmark)

    Iov, Florin; Blaabjerg, Frede

    2009-01-01

    sources from the conventional, fossil (and short term) based energy sources to renewable energy resources. Another is to use high efficient power electronics in power generation, power transmission/distribution and end-user application. This paper discuss some of the most emerging renewable energy sources......, wind energy and photovoltaics, which by means of power electronics are changing from being minor energy sources to be acting as important power sources in the energy system....

  5. VHDL Model of Electronic-Lock System

    Directory of Open Access Journals (Sweden)

    J. Noga

    2000-04-01

    Full Text Available The paper describes the design of an electronic-lock system which wascompleted as part of the Basic VHDL course in the Department of Controland Measurement Faculty of Electrical Engineering and Informatics,Technical University of Ostrava, Czech Republic in co-operation withthe Department if Electronic Engineering, University of Hull, GreatBritain in the frame of TEMPUS project no. S_JEP/09468-95.

  6. Effects of electron-phonon interaction on thermal and electrical transport through molecular nano-conductors

    Energy Technology Data Exchange (ETDEWEB)

    Lü, Jing-Tao, E-mail: jtlu@hust.edu.cn [School of Physics, Huazhong University of Science and Technology, 430074 Wuhan (China); Zhou, Hangbo [Department of Physics and Center for Computational Science and Engineering, National University of Singapore, 117551 Singapore (Singapore); NUS Graduate School for Integrative Sciences and Engineering, National University of Singapore, 117456 Singapore (Singapore); Jiang, Jin-Wu [Shanghai Institute of Applied Mathematics and Mechanics, Shanghai Key Laboratory of Mechanics in Energy Engineering, Shanghai University, 200072 Shanghai (China); Wang, Jian-Sheng [Department of Physics and Center for Computational Science and Engineering, National University of Singapore, 117551 Singapore (Singapore)

    2015-05-15

    The topic of this review is the effects of electron-phonon interaction (EPI) on the transport properties of molecular nano-conductors. A nano-conductor connects to two electron leads and two phonon leads, possibly at different temperatures or chemical potentials. The EPI appears only in the nano-conductor. We focus on its effects on charge and energy transport. We introduce three approaches. For weak EPI, we use the nonequilibrium Green’s function method to treat it perturbatively. We derive the expressions for the charge and heat currents. For weak system-lead couplings, we use the quantum master equation approach. In both cases, we use a simple single level model to study the effects of EPI on the system’s thermoelectric transport properties. It is also interesting to look at the effect of currents on the dynamics of the phonon system. For this, we derive a semi-classical generalized Langevin equation to describe the nano-conductor’s atomic dynamics, taking the nonequilibrium electron system, as well as the rest of the atomic degrees of freedom as effective baths. We show simple applications of this approach to the problem of energy transfer between electrons and phonons.

  7. Effects of electron-phonon interaction on thermal and electrical transport through molecular nano-conductors

    Directory of Open Access Journals (Sweden)

    Jing-Tao Lü

    2015-05-01

    Full Text Available The topic of this review is the effects of electron-phonon interaction (EPI on the transport properties of molecular nano-conductors. A nano-conductor connects to two electron leads and two phonon leads, possibly at different temperatures or chemical potentials. The EPI appears only in the nano-conductor. We focus on its effects on charge and energy transport. We introduce three approaches. For weak EPI, we use the nonequilibrium Green’s function method to treat it perturbatively. We derive the expressions for the charge and heat currents. For weak system-lead couplings, we use the quantum master equation approach. In both cases, we use a simple single level model to study the effects of EPI on the system’s thermoelectric transport properties. It is also interesting to look at the effect of currents on the dynamics of the phonon system. For this, we derive a semi-classical generalized Langevin equation to describe the nano-conductor’s atomic dynamics, taking the nonequilibrium electron system, as well as the rest of the atomic degrees of freedom as effective baths. We show simple applications of this approach to the problem of energy transfer between electrons and phonons.

  8. Studies of the surface structures of molecular crystals and of adsorbed molecular monolayers on the (111) crystal faces of platinum and silver by low-energy electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Firment, L.E.

    1977-01-01

    The structures of molecular crystal surfaces were investigated for the first time by the use of low-energy electron diffraction (LEED). The experimental results from a variety of molecular crystals were examined and compared as a first step towards understanding the properties of these surfaces on a microscopic level. The method of sample preparation employed, vapor deposition onto metal single-crystal substrates at low temperatures in ultrahigh vacuum, allowed concurrent study of the structures of adsorbed monolayers on metal surfaces and of the growth processes of molecular films on metal substrates. The systems investigated were ice, ammonia, naphthalene, benzene, the n-paraffins (C/sub 3/ to C/sub 8/), cyclohexane, trioxane, acetic acid, propionic acid, methanol, and methylamine adsorbed and condensed on both Pt(111) and Ag(111) surfaces. Electron-beam-induced damage of the molecular surfaces was observed after electron exposures of 10/sup -4/ A sec cm/sup -2/ at 20 eV. Aromatic molecular crystal samples were more resistant to damage than samples of saturated molecules. The quality and orientation of the grown molecular crystal films were influenced by substrate preparation and growth conditions. Forty ordered monolayer structures were observed. 110 figures, 22 tables, 162 references.

  9. High electron mobility of modulation doped GaAs after growing InP by solid source molecular beam epitaxy

    Institute of Scientific and Technical Information of China (English)

    SHU Yong-chun; PI Biao; LIN Yao-wang; XING Xiao-dong; YAO Jiang-hong; WANG Zhan-guo; XU Jing-jun

    2005-01-01

    Modulation-doped AlGaAs/GaAs structures were grown on GaAs(100) substrate by solid source molecular beam epitaxy (SSMBE) system. The factors which influence the electron mobility were investigated. After growing InP based materials, growth conditions were deteriorated, but by an appropriate method and using reasonaand growth conditions have been studied and optimized via Hall measurements. For a typical sample, 2.0 K electron served.

  10. Power electronics system modeling and simulation

    Energy Technology Data Exchange (ETDEWEB)

    Lai, Jih-Sheng

    1994-12-31

    This paper introduces control system design based softwares, SIMNON and MATLAB/SIMULINK, for power electronics system simulation. A complete power electronics system typically consists of a rectifier bridge along with its smoothing capacitor, an inverter, and a motor. The system components, featuring discrete or continuous, linear or nonlinear, are modeled in mathematical equations. Inverter control methods,such as pulse-width-modulation and hysteresis current control, are expressed in either computer algorithms or digital circuits. After describing component models and control methods, computer programs are then developed for complete systems simulation. Simulation results are mainly used for studying system performances, such as input and output current harmonics, torque ripples, and speed responses. Key computer programs and simulation results are demonstrated for educational purposes.

  11. A Flexible Electronic Commerce Recommendation System

    Science.gov (United States)

    Gong, Songjie

    Recommendation systems have become very popular in E-commerce websites. Many of the largest commerce websites are already using recommender technologies to help their customers find products to purchase. An electronic commerce recommendation system learns from a customer and recommends products that the customer will find most valuable from among the available products. But most recommendation methods are hard-wired into the system and they support only fixed recommendations. This paper presented a framework of flexible electronic commerce recommendation system. The framework is composed by user model interface, recommendation engine, recommendation strategy model, recommendation technology group, user interest model and database interface. In the recommender strategy model, the method can be collaborative filtering, content-based filtering, mining associate rules method, knowledge-based filtering method or the mixed method. The system mapped the implementation and demand through strategy model, and the whole system would be design as standard parts to adapt to the change of the recommendation strategy.

  12. Electronic Resources Management System: Recommendation Report 2017

    KAUST Repository

    Ramli, Rindra M.

    2017-05-01

    This recommendation report provides an overview of the selection process for the new Electronic Resources Management System. The library has decided to move away from Innovative Interfaces Millennium ERM module. The library reviewed 3 system as potential replacements namely: Proquest 360 Resource Manager, Ex Libris Alma and Open Source CORAL ERMS. After comparing and trialling the systems, it was decided to go for Proquest 360 Resource Manager.

  13. Theoretical study of molecular vibrations in electron momentum spectroscopy experiments on furan: An analytical versus a molecular dynamical approach

    Energy Technology Data Exchange (ETDEWEB)

    Morini, Filippo; Deleuze, Michael S., E-mail: michael.deleuze@uhasselt.be [Center of Molecular and Materials Modelling, Hasselt University, Agoralaan Gebouw D, B-3590 Diepenbeek (Belgium); Watanabe, Noboru; Takahashi, Masahiko [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577 (Japan)

    2015-03-07

    The influence of thermally induced nuclear dynamics (molecular vibrations) in the initial electronic ground state on the valence orbital momentum profiles of furan has been theoretically investigated using two different approaches. The first of these approaches employs the principles of Born-Oppenheimer molecular dynamics, whereas the so-called harmonic analytical quantum mechanical approach resorts to an analytical decomposition of contributions arising from quantized harmonic vibrational eigenstates. In spite of their intrinsic differences, the two approaches enable consistent insights into the electron momentum distributions inferred from new measurements employing electron momentum spectroscopy and an electron impact energy of 1.2 keV. Both approaches point out in particular an appreciable influence of a few specific molecular vibrations of A{sub 1} symmetry on the 9a{sub 1} momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing.

  14. Excitation and charge transfer in He/sup +/ + H collisions. A molecular approach including two-electron translation factors

    Energy Technology Data Exchange (ETDEWEB)

    Errea, L.F.; Mendez, L.; Riera, A.

    1983-06-01

    In a previous paper we have pointed out that the common-translation-factor (CTF) method is the only one which, at present, and within the framework of the molecular model of atomic collisions, can be shown to be both convergent and computationally fast, even for many-electron systems. In this Communication we check that this second statement is correct, presenting, for the first time, a molecular calculation involving two-electron translation factors, for He/sup +/ + H collisions. A careful study of the sensitivity of the calculated cross sections to the choice of the CTF is performed, and conclusions on that sensitivity are drawn, for several types of processes.

  15. Power Electronics for Renewable Energy Systems

    DEFF Research Database (Denmark)

    Choi, U. M.; Lee, K. B.; Blaabjerg, Frede

    2012-01-01

    The use of renewable energy sources are increased because of the depletion of natural resources and the increasing pollution level from energy production. The wind energy and the solar energy are most widely used among the renewable energy sources. Power electronics is needed in almost all kinds...... of renewable energy system. It controls the renewable source and interfaces with the load effectively, which can be grid-connected or van work in stand-alone mode. In this presentation, overview of wind and photovoltaic energy systems are introduced. Next, the power electronic circuits behind the most common...

  16. Electron molecular beam epitaxy: Layer-by-layer growth of complex oxides via pulsed electron-beam deposition

    Energy Technology Data Exchange (ETDEWEB)

    Comes, Ryan; Liu Hongxue; Lu Jiwei [Department of Materials Science and Engineering, University of Virginia, Charlottesville, Virginia 22904 (United States); Gu, Man [Department of Physics, University of Virginia, Charlottesville, Virginia 22904 (United States); Khokhlov, Mikhail; Wolf, Stuart A. [Department of Materials Science and Engineering, University of Virginia, Charlottesville, Virginia 22904 (United States); Guilford College, Greensboro, North Carolina 27410 (United States)

    2013-01-14

    Complex oxide epitaxial film growth is a rich and exciting field, owing to the wide variety of physical properties present in oxides. These properties include ferroelectricity, ferromagnetism, spin-polarization, and a variety of other correlated phenomena. Traditionally, high quality epitaxial oxide films have been grown via oxide molecular beam epitaxy or pulsed laser deposition. Here, we present the growth of high quality epitaxial films using an alternative approach, the pulsed electron-beam deposition technique. We demonstrate all three epitaxial growth modes in different oxide systems: Frank-van der Merwe (layer-by-layer); Stranski-Krastanov (layer-then-island); and Volmer-Weber (island). Analysis of film quality and morphology is presented and techniques to optimize the morphology of films are discussed.

  17. Electron molecular beam epitaxy: Layer-by-layer growth of complex oxides via pulsed electron-beam deposition

    Science.gov (United States)

    Comes, Ryan; Gu, Man; Khokhlov, Mikhail; Liu, Hongxue; Lu, Jiwei; Wolf, Stuart A.

    2013-01-01

    Complex oxide epitaxial film growth is a rich and exciting field, owing to the wide variety of physical properties present in oxides. These properties include ferroelectricity, ferromagnetism, spin-polarization, and a variety of other correlated phenomena. Traditionally, high quality epitaxial oxide films have been grown via oxide molecular beam epitaxy or pulsed laser deposition. Here, we present the growth of high quality epitaxial films using an alternative approach, the pulsed electron-beam deposition technique. We demonstrate all three epitaxial growth modes in different oxide systems: Frank-van der Merwe (layer-by-layer); Stranski-Krastanov (layer-then-island); and Volmer-Weber (island). Analysis of film quality and morphology is presented and techniques to optimize the morphology of films are discussed.

  18. Structural, dynamical, electronic, and bonding properties of laser-heated silicon: An ab initio molecular-dynamics study

    NARCIS (Netherlands)

    Silvestrelli, P.-L.; Alavi, A.; Parrinello, M.; Frenkel, D.

    1997-01-01

    The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to simulate laser heating of crystalline silicon. We found that a high concentration of excited electrons dramatically weakens the covalent bonding. As a result the system undergoes a melting t

  19. Efficient construction of nonorthogonal localized molecular orbitals in large systems.

    Science.gov (United States)

    Cui, Ganglong; Fang, Weihai; Yang, Weitao

    2010-08-26

    Localized molecular orbitals (LMOs) are much more compact representations of electronic degrees of freedom than canonical molecular orbitals (CMOs). The most compact representation is provided by nonorthogonal localized molecular orbitals (NOLMOs), which are linearly independent but are not orthogonal. Both LMOs and NOLMOs are thus useful for linear-scaling calculations of electronic structures for large systems. Recently, NOLMOs have been successfully applied to linear-scaling calculations with density functional theory (DFT) and to reformulating time-dependent density functional theory (TDDFT) for calculations of excited states and spectroscopy. However, a challenge remains as NOLMO construction from CMOs is still inefficient for large systems. In this work, we develop an efficient method to accelerate the NOLMO construction by using predefined centroids of the NOLMO and thereby removing the nonlinear equality constraints in the original method ( J. Chem. Phys. 2004 , 120 , 9458 and J. Chem. Phys. 2000 , 112 , 4 ). Thus, NOLMO construction becomes an unconstrained optimization. Its efficiency is demonstrated for the selected saturated and conjugated molecules. Our method for fast NOLMO construction should lead to efficient DFT and NOLMO-TDDFT applications to large systems.

  20. Effective action for strongly correlated electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Ferraz, A., E-mail: aferraz.iccmp@gmail.com [International Institute of Physics - UFRN, Department of Experimental and Theoretical Physics - UFRN, Natal (Brazil); Kochetov, E.A. [International Institute of Physics - UFRN, Natal (Brazil); Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna (Russian Federation)

    2011-12-21

    The su(2|1) coherent-state path-integral representation of the partition function of the t-J model of strongly correlated electrons is derived at finite doping. The emergent effective action is compared to the one proposed earlier on phenomenological grounds by Shankar to describe holes in an antiferromagnet [R. Shankar, Nucl. Phys. B 330 (1990) 433]. The t-J model effective action is found to have an important 'extra' factor with no analogue in Shankar's action. It represents the local constraint of no double electron occupancy and reflects the rearrangement of the underlying phase-space manifold due to the presence of strong electron correlation. This important ingredient is shown to be essential to describe the physics of strongly correlated electron systems.

  1. Printed Carbon Nanotube Electronics and Sensor Systems.

    Science.gov (United States)

    Chen, Kevin; Gao, Wei; Emaminejad, Sam; Kiriya, Daisuke; Ota, Hiroki; Nyein, Hnin Yin Yin; Takei, Kuniharu; Javey, Ali

    2016-06-01

    Printing technologies offer large-area, high-throughput production capabilities for electronics and sensors on mechanically flexible substrates that can conformally cover different surfaces. These capabilities enable a wide range of new applications such as low-cost disposable electronics for health monitoring and wearables, extremely large format electronic displays, interactive wallpapers, and sensing arrays. Solution-processed carbon nanotubes have been shown to be a promising candidate for such printing processes, offering stable devices with high performance. Here, recent progress made in printed carbon nanotube electronics is discussed in terms of materials, processing, devices, and applications. Research challenges and opportunities moving forward from processing and system-level integration points of view are also discussed for enabling practical applications. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Electronic warfare receivers and receiving systems

    CERN Document Server

    Poisel, Richard A

    2014-01-01

    Receivers systems are considered the core of electronic warfare (EW) intercept systems. Without them, the fundamental purpose of such systems is null and void. This book considers the major elements that make up receiver systems and the receivers that go in them.This resource provides system design engineers with techniques for design and development of EW receivers for modern modulations (spread spectrum) in addition to receivers for older, common modulation formats. Each major module in these receivers is considered in detail. Design information is included as well as performance tradeoffs o

  3. Magnetoconductivity of two-dimensional electron systems

    Science.gov (United States)

    Kuehnel, Frank Oliver

    The conductivity sigmaxx(o) of a low-density nondegenerate 2D electron gas is investigated under conditions where hoc ≫ kBT ≫ hgamma (oc is the cyclotron frequency and hgamma is the disorder-induced width of the Landau level). Such conditions have been met for electrons on helium surface, and can also be achieved in ultra high quality heterostructures. Because of the random potential of defects, single-electron states of the lowest Landau level form a band of a width hgamma ≪ hoc. Almost all of these states are localized. Therefore, for ho c ≫ kBT ≫ hgamma, the static single-electron conductivity sigma xx(0) may be expected to be equal to zero. Since for o ≫ gamma the conductivity should decay, on the whole sigma xx(o) has a peak at a finite frequency. From scaling arguments, we show that in the single-electron approximation sigma xx(o) ∝ omu for o → 0, with the exponent mu in the range from 0.21 to 0.22, whereas the frequency dependence of the cyclotron resonance absorption peak is non-critical. The far tails of the conductivity peaks are obtained using the method of optimal fluctuation and are shown to be Gaussian. In order to investigate the shape of the low frequency peak and cyclotron resonance absorption peak, we use the method of moments (MOM). In MOM, the low-frequency conductivity is restored from its 14 spectral moments, whereas the cyclotron resonance absorption is restored from the calculated 10 spectral moments using the continuous fraction expansion. In combination with the analytical asymptotics, both expansions converge rapidly with increasing number of included moments, and give numerically accurate results throughout the region of interest. The effect of electron-electron interaction (EEI) on the low frequency conductivity is also investigated. EEI makes the static conductivity finite. For a low-density system, the effect can be described using the notion of a fluctuational field Efl which drives an electron because of electron

  4. Scalable Molecular Dynamics for Large Biomolecular Systems

    Directory of Open Access Journals (Sweden)

    Robert K. Brunner

    2000-01-01

    Full Text Available We present an optimized parallelization scheme for molecular dynamics simulations of large biomolecular systems, implemented in the production-quality molecular dynamics program NAMD. With an object-based hybrid force and spatial decomposition scheme, and an aggressive measurement-based predictive load balancing framework, we have attained speeds and speedups that are much higher than any reported in literature so far. The paper first summarizes the broad methodology we are pursuing, and the basic parallelization scheme we used. It then describes the optimizations that were instrumental in increasing performance, and presents performance results on benchmark simulations.

  5. Design for Reliability of Power Electronic Systems

    DEFF Research Database (Denmark)

    Wang, Huai; Ma, Ke; Blaabjerg, Frede

    2012-01-01

    availability, long lifetime, sufficient robustness, low maintenance cost and low cost of energy. However, the reliability predictions are still dominantly according to outdated models and terms, such as MIL-HDBK-217F handbook models, Mean-Time-To-Failure (MTTF), and Mean-Time-Between-Failures (MTBF......Advances in power electronics enable efficient and flexible processing of electric power in the application of renewable energy sources, electric vehicles, adjustable-speed drives, etc. More and more efforts are devoted to better power electronic systems in terms of reliability to ensure high......). A collection of methodologies based on Physics-of-Failure (PoF) approach and mission profile analysis are presented in this paper to perform reliability-oriented design of power electronic systems. The corresponding design procedures and reliability prediction models are provided. Further on, a case study...

  6. First-principles study of the electron transport through conjugated molecular wires with different carbon backbones

    Science.gov (United States)

    Yao, Jinhuan; Li, Yanwei; Zou, Zhengguang; Wang, Hongbo; Shen, Yufang

    2012-03-01

    The nonequilibrium Green's function approach in combination with density-functional theory is used to perform ab initio quantum-mechanical calculations of the electron transport properties of polyacetylene, polythiophene, poly(phenylene vinylene), poly(p-phenylene ethynylene), and poly(p-phenylene) molecules sandwiched between two gold electrodes. The results demonstrate that the conjugation path has a profound effect on the electron transport property of the molecular wires. Among the five molecular wires, polyacetylene is the most conductive one. The conductivities of the five molecular wires decrease with an order of polyacetylene > polythiophene > poly(phenylene vinylene) > poly(p-phenylene ethynylene) > poly(p-phenylene). The conductivities of polyacetylene and polythiophene are much higher than those of poly(phenylene vinylene), poly(p-phenylene ethynylene), and poly(p-phenylene). The difference of electron transport behaviors of these molecular wires are analyzed in terms of the electronic structures, the transmission spectra, and the spatial distributions of molecular orbitals.

  7. Electronic Chart Display and Information System

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    This paper introduces the most advanced form of electronic chart display and information systems (ECDIS) which complies with the Performance Standards for ECDIS established by the International Maritime Organization (IMO) and the International Hydrographic Organization (IHO).It also describes the key features and the important functions of ECDIS.Then the future development of ECDIS in marine is discussed.

  8. Substrate and head group modifications for enhanced stability in molecular electronic devices

    Science.gov (United States)

    Ferrato, Michael-Anthony

    Poor Self-Assembled Monolayer (SAM) stability is a barrier which impedes the incorporation of molecular layers as functional components in electronic device architectures. Here we investigate the molecular electronic characteristics of two well established approaches to enhancing SAM stability. In Chapter 2 we investigate the electrochemical modification of Au substrates by the underpotential deposition of silver monolayers (AgUPD). In Chapter 3 we study chelating dithiophosphinic acid (DTPA) head groups to anchor SAM molecules to substrates. Based on molecular electronic characterization using EGaIn Tip testbeds, we observed that AgUPD substrates maintained the inherent electronic character of n-alkanethiolate SAMs, but reduced charge transport by almost 1 order of magnitude as compared with the same SAMs on bulk Au substrates. Similar molecular electronic characterization of (diphenyl)dithiophosphinic acid SAMs on Au substrates revealed that the DTPA head group induced a ~3 order of magnitude drop in charge transport as compared with analogous thiophenol SAMs.

  9. Soft errors in modern electronic systems

    CERN Document Server

    Nicolaidis, Michael

    2010-01-01

    This book provides a comprehensive presentation of the most advanced research results and technological developments enabling understanding, qualifying and mitigating the soft errors effect in advanced electronics, including the fundamental physical mechanisms of radiation induced soft errors, the various steps that lead to a system failure, the modelling and simulation of soft error at various levels (including physical, electrical, netlist, event driven, RTL, and system level modelling and simulation), hardware fault injection, accelerated radiation testing and natural environment testing, s

  10. Electronic system for optical shutter control

    Science.gov (United States)

    Viljoen, H. C.; Gaylord, T. K.

    1976-01-01

    The paper describes a precise and versatile electronic system for shutter control in light beam experiments. Digital and analog circuitry is used to provide automatic timing, exposure control, manual operation, and remote programmability. A block diagram of the system is presented and the individual circuits - the timer control circuit, the clock control circuit, the comparator circuit, the exposure (integrator) circuit, and the shutter drive circuit are discussed in detail and diagrams are provided.

  11. Electronic emulator of linear dynamic systems

    OpenAIRE

    Garan, Maryna; Kovalenko, Iaroslav; Moučka, Michal; Vagaská, Alena

    2015-01-01

    The aim of this article is development and realization of electronic emulator of dynamic systems with setting of parameters from PC. This emulator is the first prototype, which is meant to prove the possibility of emulating the behavior of dynamic systems by microprocessor. The main goal of research is creating of equipment, which can emulate a behavior of pneumatic muscle with sufficient accuracy. Dynamic of pneumatic muscles is significantly non-linear and changeable in the dependence on...

  12. 600-GHz Electronically Tunable Vector Measurement System

    Science.gov (United States)

    Dengler, Robert; Maiwald, Frank; Siegel, Peter

    2007-01-01

    A compact, high-dynamic-range, electronically tunable vector measurement system that operates in the frequency range from approximately 560 to approximately 635 GHz has been developed as a prototype of vector measurement systems that would be suitable for use in nearly-real-time active submillimeter-wave imaging. As used here, 'vector measurement system" signifies an instrumentation system that applies a radio-frequency (RF) excitation to an object of interest and measures the resulting amplitude and phase response, relative to either the applied excitatory signal or another reference signal related in a known way to applied excitatory signal.

  13. Epidermal electronic systems for sensing and therapy

    Science.gov (United States)

    Lu, Nanshu; Ameri, Shideh K.; Ha, Taewoo; Nicolini, Luke; Stier, Andrew; Wang, Pulin

    2017-04-01

    Epidermal electronic system is a class of hair thin, skin soft, stretchable sensors and electronics capable of continuous and long-term physiological sensing and clinical therapy when applied on human skin. The high cost of manpower, materials, and photolithographic facilities associated with its manufacture limit the availability of disposable epidermal electronics. We have invented a cost and time effective, completely dry, benchtop "cut-and-paste" method for the green, freeform and portable manufacture of epidermal electronics within minutes. We have applied the "cut-and-paste" method to manufacture epidermal electrodes, hydration and temperature sensors, conformable power-efficient heaters, as well as cuffless continuous blood pressure monitors out of metal thin films, two-dimensional (2D) materials, and piezoelectric polymer sheets. For demonstration purpose, we will discuss three examples of "cut-and-pasted" epidermal electronic systems in this paper. The first will be submicron thick, transparent epidermal graphene electrodes that can be directly transferred to human skin like a temporary transfer tattoo and can measure electrocardiogram (ECG) with signal-to-noise ratio and motion artifacts on par with conventional gel electrodes. The second will be a chest patch which houses both electrodes and pressure sensors for the synchronous measurements of ECG and seismocardiogram (SCG) such that beat-to-beat blood pressure can be inferred from the time interval between the R peak of the ECG and the AC peak of the SCG. The last example will be a highly conformable, low power consumption epidermal heater for thermal therapy.

  14. Electronic transport in fullerene C20 bridge assisted by molecular vibrations.

    Science.gov (United States)

    Yamamoto, Takahiro; Watanabe, Kazuyuki; Watanabe, Satoshi

    2005-08-01

    The effect of molecular vibrations on electronic transport is investigated with the smallest fullerene C20 bridge, utilizing the Keldysh nonequilibrium Green's function techniques combined with the tight-binding molecular-dynamics method. Large discontinuous steps appear in the differential conductance when the applied bias voltage matches particular vibrational energies. The magnitude of the step is found to vary considerably with the vibrational mode and to depend on the local electronic states besides the strength of electron-vibration coupling. On the basis of this finding, a novel way to control the molecular motion by adjusting the gate voltage is proposed.

  15. Realistic theory of electronic correlations in nanoscopic systems

    Science.gov (United States)

    Schüler, Malte; Barthel, Stefan; Wehling, Tim; Karolak, Michael; Valli, Angelo; Sangiovanni, Giorgio

    2017-07-01

    Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications of theoretical approaches for the realistic description of the electronic and magnetic properties of nanostructures with correlated electrons. First, the implementation of a flexible interface between density functional theory and a variant of dynamical mean field theory (DMFT) highly suitable for the simulation of complex correlated structures is explained and illustrated. On the DMFT side, this interface is largely based on recent developments of quantum Monte Carlo and exact diagonalization techniques allowing for efficient descriptions of general four fermion Coulomb interactions, reduced symmetries and spin-orbit coupling, which are explained here. With the examples of the Cr (001) surfaces, magnetic adatoms, and molecular systems it is shown how the interplay of Hubbard U and Hund's J determines charge and spin fluctuations and how these interactions drive different sorts of correlation effects in nanosystems. Non-local interactions and correlations present a particular challenge for the theory of low dimensional systems. We present our method developments addressing these two challenges, i.e., advancements of the dynamical vertex approximation and a combination of the constrained random phase approximation with continuum medium theories. We demonstrate how non-local interaction and correlation phenomena are controlled not only by dimensionality but also by coupling to the environment which is typically important for determining the physics of nanosystems.

  16. Double ionization of two-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Ancarani, L U; Cappello, C Dal [Laboratoire de Physique Moleculaire et des Collisions, Universite Paul Verlaine - Metz, 57078 Metz (France); Gasaneo, G, E-mail: ancarani@univ-metz.f [Departamento de Fisica, Universidad Nacional del Sur and Consejo Nacional de Investigaciones CientIficas y Tecnicas, 8000 BahIa Blanca, Buenos Aires (Argentina)

    2010-02-01

    We address various issues related to the double ionization by electron impact of two-electron systems. The emphasis will be put on the theoretical description of high incident energy (e,3e) processes, for which the first Born approximation should be suitable. In the case of helium, absolute experimental data for fivefold differential cross sections are available in coplanar geometry. We will review and discuss the divergencies existing between the results obtained with different theoretical models, and those appearing when compared to the experiments in particular with respect to the absolute scale. We will then discuss some results obtained in a recently proposed out of plane geometry.

  17. The Small Explorer power system electronics

    Science.gov (United States)

    Dakermanji, G.; Carlsson, U.; Temkin, D.; Culver, H.; Rodriguez, G. E.; Ahmad, A.

    1991-01-01

    The power system electronics for the NASA Goddard Space Flight Center Small Explorer Satellites are intended to satisfy various planned missions. The selected topology is a direct energy transfer (DET) system with the battery connected directly to the bus. The shunt control technique is a linear sequential full shunt which provides a simple solar array interface and can support both 3 axis stabilized and spinner satellites. In addition, it can meet stringent electromagnetic interference requirements which are expected on some Small Explorer Missions. The Power Systems Electronics (PSE) performs battery charge control using both temperature compensated charge/discharge ratio ampere hour integration and voltage-temperature control. The PSE includes all the circuits needed to perform telemetry and command functions using an optical MIL-STD-1773 interface.

  18. Tutorial: Radiation Effects in Electronic Systems

    Science.gov (United States)

    Pellish, Jonathan A.

    2017-01-01

    This tutorial presentation will give an overview of radiation effects in electrical, electronic, and electromechanical (EEE) components as it applies to civilian space systems of varying size and complexity. The natural space environment presents many unique threats to electronic systems regardless of where the systems operate from low-Earth orbit to interplanetary space. The presentation will cover several topics, including: an overview and introduction to the applicable space radiation environments common to a broad range of mission designs; definitions and impacts of effects due to impinging particles in the space environment e.g., total ionizing dose (TID), total non-ionizing dose (TNID), and single-event effects (SEE); and, testing for and evaluation of TID, TNID, and SEE in EEE components.

  19. 42 CFR 456.722 - Electronic claims management system.

    Science.gov (United States)

    2010-10-01

    ... 42 Public Health 4 2010-10-01 2010-10-01 false Electronic claims management system. 456.722... Electronic Claims Management System for Outpatient Drug Claims § 456.722 Electronic claims management system... electronic claims management (ECM) system to perform on-line, real-time (that is, immediate)...

  20. Non-Sequential Double Recombination High Harmonic Generation in Molecular-like Systems

    DEFF Research Database (Denmark)

    Hansen, Kenneth Christian Klochmann; Madsen, Lars Bojer

    Non-sequential double recombination (NSDR) high harmonic generation (HHG) is a strongly correlated two-electron HHG process where two electrons combine their potential and kinetic energy into emitting a single photon. We have studied this process in a molecular-like system and found that the two...

  1. Molecular orientation and electronic structure at organic heterojunction interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Zhong, Shu [Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore (Singapore); Zhong, Jian Qiang; Wee, Andrew T.S. [Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); Chen, Wei, E-mail: phycw@nus.edu.sg [Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore (Singapore); Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); National University of Singapore (Suzhou) Research Institute, Suzhou (China)

    2015-10-01

    Highlights: • Molecular orientation at the organic heterojunction interfaces. • Energy level alignments at the organic heterojunction interfaces. • Gap-states mediated interfacial energy level alignment. - Abstract: Due to the highly anisotropic nature of π-conjugated molecules, the molecular orientation in organic thin films can significantly affect light absorption, charge transport, energy level alignment (ELA) and hence device performance. Synchrotron-based near-edge X-ray absorption fine structure (NEXAFS) spectroscopy represents a powerful technique for probing molecular orientation. The aim of this review paper is to provide a balanced assessment on the investigation of molecular orientation at the organic–organic heterojunction (OOH) interface by NEXAFS, as well as the gap-states mediated orientation dependent energy level alignment at OOH interfaces. We highlight recent progress in elucidating molecular orientation at OOH interfaces dominated by various interfacial interactions, gap-states controlled orientation dependent energy level alignments at OOH interfaces, and the manipulations of molecular orientation and ELA in OOH.

  2. Intelligent systems for the molecular biologist

    Energy Technology Data Exchange (ETDEWEB)

    Brutlag, D.L.

    1995-12-31

    This tutorial was one of eight tutorials selected to be presented at the Third International Conference on Intelligent Systems for Molecular Biology which was held in the United Kingdom from July 16 to 19, 1995. In this paper, one objective is to identify properties of DNA sequences that determine their function, by computer-aided statistical analysis and to accurately predict its function, given a new sequence. A related problem is to predict protein structure and function from the sequence.

  3. Optical antenna for photofunctional molecular systems.

    Science.gov (United States)

    Ikeda, Katsuyoshi; Uosaki, Kohei

    2012-02-06

    Optical antennas can enhance the efficiency of photon-molecule interactions. To design efficient antenna structures, it is essential to consider physicochemical aspects in addition to electromagnetic considerations. Specifically, chemical interactions between optical antennas and molecules have to be controlled to enhance the overall efficiency. For this purpose, sphere-plane nanostructures are suitable optical antennas for molecular-modified functional electrode systems when a well-defined electrode is utilized as a platform.

  4. Recent perspectives of electronic medical record systems.

    Science.gov (United States)

    Zhang, Xiao-Ying; Zhang, Peiying

    2016-06-01

    Implementation of electronic medical record (EMR) systems within developing contexts as part of efforts to monitor and facilitate the attainment of health-related aims has been on the increase. However, these efforts have been concentrated on urban hospitals. Recent findings showed that development processes of EMR systems are associated with various discrepancies between protocols and work practices. These discrepancies were mainly caused by factors including high workload, lack of medical resources, misunderstanding of the protocols by health workers, and client/patient practices. The present review focused on the effects of EMRs on patient care work, and on appropriate EMR designs principles and strategies to ameliorate these systems.

  5. NASA Electronic Library System (NELS) optimization

    Science.gov (United States)

    Pribyl, William L.

    1993-01-01

    This is a compilation of NELS (NASA Electronic Library System) Optimization progress/problem, interim, and final reports for all phases. The NELS database was examined, particularly in the memory, disk contention, and CPU, to discover bottlenecks. Methods to increase the speed of NELS code were investigated. The tasks included restructuring the existing code to interact with others more effectively. An error reporting code to help detect and remove bugs in the NELS was added. Report writing tools were recommended to integrate with the ASV3 system. The Oracle database management system and tools were to be installed on a Sun workstation, intended for demonstration purposes.

  6. Metastable and spin-polarized states in electron systems with localized electron-electron interaction

    Science.gov (United States)

    Sablikov, Vladimir A.; Shchamkhalova, Bagun S.

    2014-05-01

    We study the formation of spontaneous spin polarization in inhomogeneous electron systems with pair interaction localized in a small region that is not separated by a barrier from surrounding gas of non-interacting electrons. Such a system is interesting as a minimal model of a quantum point contact in which the electron-electron interaction is strong in a small constriction coupled to electron reservoirs without barriers. Based on the analysis of the grand potential within the self-consistent field approximation, we find that the formation of the polarized state strongly differs from the Bloch or Stoner transition in homogeneous interacting systems. The main difference is that a metastable state appears in the critical point in addition to the globally stable state, so that when the interaction parameter exceeds a critical value, two states coexist. One state has spin polarization and the other is unpolarized. Another feature is that the spin polarization increases continuously with the interaction parameter and has a square-root singularity in the critical point. We study the critical conditions and the grand potentials of the polarized and unpolarized states for one-dimensional and two-dimensional models in the case of extremely small size of the interaction region.

  7. Tailoring approach for obtaining molecular orbitals of large systems

    Indian Academy of Sciences (India)

    Anuja P Rahalkar; Shridhar R Gadre

    2012-01-01

    Molecular orbitals (MO’s) within Hartree-Fock (HF) theory are of vital importance as they provide preliminary information of bonding and features such as electron localization and chemical reactivity. The contemporary literature treats the Kohn-Sham orbitals within density functional theory (DFT) equivalently to the MO's obtained within HF framework. The high scaling order of ab initio methods is the main hurdle in obtaining the MO's for large molecular systems. With this view, an attempt is made in the present work to employ molecular tailoring approach (MTA) for obtaining the complete set of MO's including occupied and virtual orbitals, for large molecules at HF and B3LYP levels of theory. The energies of highest occupied and lowest unoccupied molecular orbitals, and hence the band gaps, are accurately estimated by MTA for most of the test cases benchmarked in this study, which include -conjugated molecules. Typically, the root mean square errors of valence MO's are in range of 0.001 to 0.010 a.u. for all the test cases examined. MTA shows a time advantage factor of 2 to 3 over the corresponding actual calculation, for many of the systems reported.

  8. Microfluidic system for transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ring, Elisabeth A [ORNL; De Jonge, Niels [ORNL

    2010-01-01

    We present a microfluidic system that maintains liquid flow in a specimen chamber for (scanning) transmission electron microscope ((S)TEM) imaging. The specimen chamber consists of two ultra-thin silicon nitride windows supported by silicon microchips. They are placed in a specimen holder that seals the sample from the vacuum in the electron microscope, and incorporates tubing to and from the sample connected to a syringe pump outside the microscope. Using results obtained from fluorescence microscopy of microspheres flowing through the system, an equation to characterize the liquid flow through the system was calibrated. Gold nanoparticles of diameters of 30 and 100 nm moving in liquid were imaged with a 200 kV STEM. It was concluded that despite strong influences from Brownian motion, and sensitivity to small changes in the depth of the bypass channel, the electron microscopy flow data matched the calculated flow speed within an order of magnitude. The system allows for rapid (within a minute) liquid exchange, which can potentially be used, for example, to investigate the response of specimens, e.g., eukaryotic-, or bacterial cells, to certain stimuli.

  9. Quantum frustrated and correlated electron systems

    Directory of Open Access Journals (Sweden)

    P Thalmeier

    2008-06-01

    Full Text Available  Quantum phases and fluctuations in correlated electron systems with frustration and competing interactions are reviewed. In the localized moment case the S=1/2 J1 - J2 - model on a square lattice exhibits a rich phase diagram with magnetic as well as exotic hidden order phases due to the interplay of frustration and quantum fluctuations. Their signature in magnetocaloric quantities and the high field magnetization are surveyed. The possible quantum phase transitions are discussed and applied to layered vanadium oxides. In itinerant electron systems frustration is an emergent property caused by electron correlations. It leads to enhanced spin fluctuations in a very large region of momentum space and therefore may cause heavy fermion type low temperature anomalies as in the 3d spinel compound LiV2O4 . Competing on-site and inter-site electronic interactions in Kondo compounds are responsible for the quantum phase transition between nonmagnetic Kondo singlet phase and magnetic phase such as observed in many 4f compounds. They may be described by Kondo lattice and simplified Kondo necklace type models. Their quantum phase transitions are investigated by numerical exact diagonalization and analytical bond operator methods respectively.

  10. Imaging Molecular Structure and Dynamics utilizing X-ray Free-Electron-Laser Sources

    OpenAIRE

    Küpper, Jochen

    2015-01-01

    Imaging controlled molecules with ultrashort x- ray pulses from free-electron lasers enables the recording of “molecular movies”, i.e., snapshots of molecules at work, with spatial (picometer) and temporal (femtosecond) atomic resolution.

  11. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry.

    Science.gov (United States)

    Domingo, Luis R

    2016-09-30

    A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

  12. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

    Directory of Open Access Journals (Sweden)

    Luis R. Domingo

    2016-09-01

    Full Text Available A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT, is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT, the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

  13. Molecular double core-hole electron spectroscopy for chemical analysis

    CERN Document Server

    Tashiro, Motomichi; Fukuzawa, Hironobu; Ueda, Kiyoshi; Buth, Christian; Kryzhevoi, Nikolai V; Cederbaum, Lorenz S

    2010-01-01

    We explore the potential of double core hole electron spectroscopy for chemical analysis in terms of x-ray two-photon photoelectron spectroscopy (XTPPS). The creation of deep single and double core vacancies induces significant reorganization of valence electrons. The corresponding relaxation energies and the interatomic relaxation energies are evaluated by CASSCF calculations. We propose a method how to experimentally extract these quantities by the measurement of single and double core-hole ionization potentials (IPs and DIPs). The influence of the chemical environment on these DIPs is also discussed for states with two holes at the same atomic site and states with two holes at two different atomic sites. Electron density difference between the ground and double core-hole states clearly shows the relaxations accompanying the double core-hole ionization. The effect is also compared with the sensitivity of single core hole ionization potentials (IPs) arising in single core hole electron spectroscopy. We have ...

  14. High-order-harmonic generation in atomic and molecular systems

    Science.gov (United States)

    Suárez, Noslen; Chacón, Alexis; Pérez-Hernández, Jose A.; Biegert, Jens; Lewenstein, Maciej; Ciappina, Marcelo F.

    2017-03-01

    High-order-harmonic generation (HHG) results from the interaction of ultrashort laser pulses with matter. It configures an invaluable tool to produce attosecond pulses, moreover, to extract electron structural and dynamical information of the target, i.e., atoms, molecules, and solids. In this contribution, we introduce an analytical description of atomic and molecular HHG, that extends the well-established theoretical strong-field approximation (SFA). Our approach involves two innovative aspects: (i) First, the bound-continuum and rescattering matrix elements can be analytically computed for both atomic and multicenter molecular systems, using a nonlocal short range model, but separable, potential. When compared with the standard models, these analytical derivations make possible to directly examine how the HHG spectra depend on the driven media and laser-pulse features. Furthermore, we can turn on and off contributions having distinct physical origins or corresponding to different mechanisms. This allows us to quantify their importance in the various regions of the HHG spectra. (ii) Second, as reported recently [N. Suárez et al., Phys. Rev. A 94, 043423 (2016), 10.1103/PhysRevA.94.043423], the multicenter matrix elements in our theory are free from nonphysical gauge- and coordinate-system-dependent terms; this is accomplished by adapting the coordinate system to the center from which the corresponding time-dependent wave function originates. Our SFA results are contrasted, when possible, with the direct numerical integration of the time-dependent Schrödinger equation in reduced and full dimensionality. Very good agreement is found for single and multielectronic atomic systems, modeled under the single active electron approximation, and for simple diatomic molecular systems. Interference features, ubiquitously present in every strong-field phenomenon involving a multicenter target, are also captured by our model.

  15. The nature of tryptophan radicals involved in the long-range electron transfer of lignin peroxidase and lignin peroxidase-like systems: Insights from quantum mechanical/molecular mechanics simulations.

    Science.gov (United States)

    Bernini, Caterina; Pogni, Rebecca; Basosi, Riccardo; Sinicropi, Adalgisa

    2012-05-01

    A catalytically active tryptophan radical has been demonstrated to be involved in the long-range electron transfer to the heme cofactor of lignin peroxidase (LiP) from Phanerochaete chrysosporium although no direct detection by EPR spectroscopy of the tryptophan radical intermediate has been reported to date. An engineering-based approach has been used to manipulate the microenvironment of the redox-active tryptophan site in LiP and Coprinus cinereus Peroxidase (CiP), allowing the direct evidence of the tryptophan radical species. In light of the newly available EPR experimental data, we performed a quantum mechanical/molecular mechanics computational study to characterize the tryptophan radicals in the above protein matrices as well as in pristine LiP. The nature of the tryptophan radicals is discussed together with the analysis of their environment with the aim of understanding the different behavior of pristine LiP in comparison with that of LiP and CiP variants.

  16. Decal Electronics: Printable Packaged with 3D Printing High-Performance Flexible CMOS Electronic Systems

    KAUST Repository

    Sevilla, Galo T.

    2016-10-14

    High-performance complementary metal oxide semiconductor electronics are flexed, packaged using 3D printing as decal electronics, and then printed in roll-to-roll fashion for highly manufacturable printed flexible high-performance electronic systems.

  17. Electron Microscopy.

    Science.gov (United States)

    Beer, Michael

    1980-01-01

    Reviews technical aspects of structure determination in biological electron microscopy (EM). Discusses low dose EM, low temperature microscopy, electron energy loss spectra, determination of mass or molecular weight, and EM of labeled systems. Cites 34 references. (CS)

  18. Electron Microscopy.

    Science.gov (United States)

    Beer, Michael

    1980-01-01

    Reviews technical aspects of structure determination in biological electron microscopy (EM). Discusses low dose EM, low temperature microscopy, electron energy loss spectra, determination of mass or molecular weight, and EM of labeled systems. Cites 34 references. (CS)

  19. Electronic Document Management Using Inverted Files System

    Science.gov (United States)

    Suhartono, Derwin; Setiawan, Erwin; Irwanto, Djon

    2014-03-01

    The amount of documents increases so fast. Those documents exist not only in a paper based but also in an electronic based. It can be seen from the data sample taken by the SpringerLink publisher in 2010, which showed an increase in the number of digital document collections from 2003 to mid of 2010. Then, how to manage them well becomes an important need. This paper describes a new method in managing documents called as inverted files system. Related with the electronic based document, the inverted files system will closely used in term of its usage to document so that it can be searched over the Internet using the Search Engine. It can improve document search mechanism and document save mechanism.

  20. Electronic Document Management Using Inverted Files System

    Directory of Open Access Journals (Sweden)

    Suhartono Derwin

    2014-03-01

    Full Text Available The amount of documents increases so fast. Those documents exist not only in a paper based but also in an electronic based. It can be seen from the data sample taken by the SpringerLink publisher in 2010, which showed an increase in the number of digital document collections from 2003 to mid of 2010. Then, how to manage them well becomes an important need. This paper describes a new method in managing documents called as inverted files system. Related with the electronic based document, the inverted files system will closely used in term of its usage to document so that it can be searched over the Internet using the Search Engine. It can improve document search mechanism and document save mechanism.

  1. Optically induced transport through semiconductor-based molecular electronics

    Science.gov (United States)

    Li, Guangqi; Fainberg, Boris D.; Seideman, Tamar

    2015-04-01

    A tight binding model is used to investigate photoinduced tunneling current through a molecular bridge coupled to two semiconductor electrodes. A quantum master equation is developed within a non-Markovian theory based on second-order perturbation theory with respect to the molecule-semiconductor electrode coupling. The spectral functions are generated using a one dimensional alternating bond model, and the coupling between the molecule and the electrodes is expressed through a corresponding correlation function. Since the molecular bridge orbitals are inside the bandgap between the conduction and valence bands, charge carrier tunneling is inhibited in the dark. Subject to the dipole interaction with the laser field, virtual molecular states are generated via the absorption and emission of photons, and new tunneling channels open. Interesting phenomena arising from memory are noted. Such a phenomenon could serve as a switch.

  2. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Schiffmann, Florian; VandeVondele, Joost, E-mail: Joost.VandeVondele@mat.ethz.ch [Nanoscale Simulations, Department of Materials, ETH Zürich, Wolfgang-Pauli-Str. 27, CH-8093 Zürich (Switzerland)

    2015-06-28

    We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling’s iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step.

  3. Electronic circuits for communications systems: A compilation

    Science.gov (United States)

    1972-01-01

    The compilation of electronic circuits for communications systems is divided into thirteen basic categories, each representing an area of circuit design and application. The compilation items are moderately complex and, as such, would appeal to the applications engineer. However, the rationale for the selection criteria was tailored so that the circuits would reflect fundamental design principles and applications, with an additional requirement for simplicity whenever possible.

  4. Superluminescence from an optically pumped molecular tunneling junction by injection of plasmon induced hot electrons

    Directory of Open Access Journals (Sweden)

    Kai Braun

    2015-05-01

    Full Text Available Here, we demonstrate a bias-driven superluminescent point light-source based on an optically pumped molecular junction (gold substrate/self-assembled molecular monolayer/gold tip of a scanning tunneling microscope, operating at ambient conditions and providing almost three orders of magnitude higher electron-to-photon conversion efficiency than electroluminescence induced by inelastic tunneling without optical pumping. A positive, steadily increasing bias voltage induces a step-like rise of the Stokes shifted optical signal emitted from the junction. This emission is strongly attenuated by reversing the applied bias voltage. At high bias voltage, the emission intensity depends non-linearly on the optical pump power. The enhanced emission can be modelled by rate equations taking into account hole injection from the tip (anode into the highest occupied orbital of the closest substrate-bound molecule (lower level and radiative recombination with an electron from above the Fermi level (upper level, hence feeding photons back by stimulated emission resonant with the gap mode. The system reflects many essential features of a superluminescent light emitting diode.

  5. Superluminescence from an optically pumped molecular tunneling junction by injection of plasmon induced hot electrons.

    Science.gov (United States)

    Braun, Kai; Wang, Xiao; Kern, Andreas M; Adler, Hilmar; Peisert, Heiko; Chassé, Thomas; Zhang, Dai; Meixner, Alfred J

    2015-01-01

    Here, we demonstrate a bias-driven superluminescent point light-source based on an optically pumped molecular junction (gold substrate/self-assembled molecular monolayer/gold tip) of a scanning tunneling microscope, operating at ambient conditions and providing almost three orders of magnitude higher electron-to-photon conversion efficiency than electroluminescence induced by inelastic tunneling without optical pumping. A positive, steadily increasing bias voltage induces a step-like rise of the Stokes shifted optical signal emitted from the junction. This emission is strongly attenuated by reversing the applied bias voltage. At high bias voltage, the emission intensity depends non-linearly on the optical pump power. The enhanced emission can be modelled by rate equations taking into account hole injection from the tip (anode) into the highest occupied orbital of the closest substrate-bound molecule (lower level) and radiative recombination with an electron from above the Fermi level (upper level), hence feeding photons back by stimulated emission resonant with the gap mode. The system reflects many essential features of a superluminescent light emitting diode.

  6. Computational Nanotechnology of Molecular Materials, Electronics, and Actuators with Carbon Nanotubes and Fullerenes

    Science.gov (United States)

    Srivastava, Deepak; Menon, Madhu; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

    2001-01-01

    The role of computational nanotechnology in developing next generation of multifunctional materials, molecular scale electronic and computing devices, sensors, actuators, and machines is described through a brief review of enabling computational techniques and few recent examples derived from computer simulations of carbon nanotube based molecular nanotechnology.

  7. Molecular fingerprints in the electronic properties of crystalline organic semiconductors

    DEFF Research Database (Denmark)

    Ciuchi, S.; Hatch, R.C.; Höchst, H.

    2012-01-01

    bands can be achieved in organic semiconductors provided that one properly accounts for the coupling to molecular vibrational modes and the presence of disorder. Our findings rationalize the growing experimental evidence that even the best band structure theories based on a many-body treatment...

  8. Versatile Molecular Silver Ink Platform for Printed Flexible Electronics.

    Science.gov (United States)

    Kell, Arnold J; Paquet, Chantal; Mozenson, Olga; Djavani-Tabrizi, Iden; Deore, Bhavana; Liu, Xiangyang; Lopinski, Gregory P; James, Robert; Hettak, Khelifa; Shaker, Jafar; Momciu, Adrian; Ferrigno, Julie; Ferrand, Olivier; Hu, Jian Xiong; Lafrenière, Sylvie; Malenfant, Patrick R L

    2017-05-24

    A silver molecular ink platform formulated for screen, inkjet, and aerosol jet printing is presented. A simple formulation comprising silver neodecanoate, ethyl cellulose, and solvent provides improved performance versus that of established inks, yet with improved economics. Thin, screen-printed traces with exceptional electrical (10(4) were obtained, performance similar to that of evaporated metal contacts in analogous devices.

  9. Gutzwiller approximation in strongly correlated electron systems

    Science.gov (United States)

    Li, Chunhua

    Gutzwiller wave function is an important theoretical technique for treating local electron-electron correlations nonperturbatively in condensed matter and materials physics. It is concerned with calculating variationally the ground state wave function by projecting out multi-occupation configurations that are energetically costly. The projection can be carried out analytically in the Gutzwiller approximation that offers an approximate way of calculating expectation values in the Gutzwiller projected wave function. This approach has proven to be very successful in strongly correlated systems such as the high temperature cuprate superconductors, the sodium cobaltates, and the heavy fermion compounds. In recent years, it has become increasingly evident that strongly correlated systems have a strong propensity towards forming inhomogeneous electronic states with spatially periodic superstrutural modulations. A good example is the commonly observed stripes and checkerboard states in high- Tc superconductors under a variety of conditions where superconductivity is weakened. There exists currently a real challenge and demand for new theoretical ideas and approaches that treats strongly correlated inhomogeneous electronic states, which is the subject matter of this thesis. This thesis contains four parts. In the first part of the thesis, the Gutzwiller approach is formulated in the grand canonical ensemble where, for the first time, a spatially (and spin) unrestricted Gutzwiller approximation (SUGA) is developed for studying inhomogeneous (both ordered and disordered) quantum electronic states in strongly correlated electron systems. The second part of the thesis applies the SUGA to the t-J model for doped Mott insulators which led to the discovery of checkerboard-like inhomogeneous electronic states competing with d-wave superconductivity, consistent with experimental observations made on several families of high-Tc superconductors. In the third part of the thesis, new

  10. Molecular and Electronic Structure of n-Alkyl Cyanobiphenyl Nematogens

    Energy Technology Data Exchange (ETDEWEB)

    Risser, Steven M.(TEXAS A and M UNIVERSITY); Ferris, Kim F.(BATTELLE (PACIFIC NW LAB))

    2001-12-01

    First principle electronic structure calculations (ab-initio and density functional) were performed on a series of substituted cyanobiphenyls to examine the structural and electronic properties as a function of the alkyl tail length and changes in torsion angle about the central bond connecting the rings. We find good agreement between our results and previous electronic structure studies for the optimized torsion angle between phenyls in the cyanobiphenyls, and changes in dipole moment for the cyanobiphenyls. We also find the torsion angle and rotational barriers in cyanobiphenyls to be similar to that in simple biphenyl. However, we find large discrepancies with the recent density functional calculations that reported a much smaller torsion angle in the syanobiphenyls.

  11. Thermodynamic model for electron emission and negative- and positive-ion formation in keV molecular collisions

    CERN Document Server

    Juhász, Zoltán

    2016-01-01

    A statistical-type model is developed to describe the ion production and electron emission in collisions of (molecular) ions with atoms. The model is based on the Boltzmann population of the bound electronic energy levels of the quasi molecule formed in the collision and the discretized continuum. The discretization of the continuum is implemented by a free electron gas in a box model assuming an effective square potential of the quasi molecule. The temperature of the electron gas is calculated by taking into account a thermodynamically adiabatic process due to the change of the effective volume of the quasi molecule as the system evolves. The system may undergo a transition with a small probability from the discretized continuum to the states of the complementary continuum. It is assumed that these states are decoupled from the thermodynamic time development. The decoupled states overwhelmingly determine the yield of the asymptotically observed fragment ions. The main motivation of this work is to describe t...

  12. Molecular shock response of explosives: electronic absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Mcgrne, Shawn D [Los Alamos National Laboratory; Moore, David S [Los Alamos National Laboratory; Whitley, Von H [Los Alamos National Laboratory; Bolme, Cindy A [Los Alamos National Laboratory; Eakins, Daniel E [Los Alamos National Laboratory

    2009-01-01

    Electronic absorption spectroscopy in the range 400-800 nm was coupled to ultrafast laser generated shocks to begin addressing the question of the extent to which electronic excitations are involved in shock induced reactions. Data are presented on shocked polymethylmethacrylate (PMMA) thin films and single crystal pentaerythritol tetranitrate (PETN). Shocked PMMA exhibited thin film interference effects from the shock front. Shocked PETN exhibited interference from the shock front as well as broadband increased absorption. Relation to shock initiation hypotheses and the need for time dependent absorption data (future experiments) is briefly discussed.

  13. Control of Electronic Symmetry and Rectification through Energy Level Variations in Bilayer Molecular Junctions.

    Science.gov (United States)

    Bayat, Akhtar; Lacroix, Jean-Christophe; McCreery, Richard L

    2016-09-21

    Two layers of molecular oligomers were deposited on flat carbon electrode surfaces by electrochemical reduction of diazonium reagents, then a top contact applied to complete a solid-state molecular junction containing a molecular bilayer. The structures and energy levels of the molecular layers included donor molecules with relatively high energy occupied orbitals and acceptors with low energy unoccupied orbitals. When the energy levels of the two molecular layers were similar, the device had electronic characteristics similar to a thick layer of a single molecule, but if the energy levels differed, the current voltage behavior exhibited pronounced rectification. Higher current was observed when the acceptor molecule was biased negatively in eight different bilayer combinations, and the direction of rectification was reversed if the molecular layers were also reversed. Rectification persisted at very low temperature (7 K), and was activationless between 7 and 100 K. The results are a clear example of a "molecular signature" in which electronic behavior is directly affected by molecular structure and orbital energies. The rectification mechanism is discussed, and may provide a basis for rational design of electronic properties by variation of molecular structure.

  14. Electron loss from multiply protonated lysozyme ions in high energy collisions with molecular oxygen

    DEFF Research Database (Denmark)

    Hvelplund, P; Nielsen, SB; Sørensen, M

    2001-01-01

    We report on the electron loss from multiply protonated lysozyme ions Lys-Hn(n)+ (n = 7 - 17) and the concomitant formation of Lys-Hn(n+1)+. in high-energy collisions with molecular oxygen (laboratory kinetic energy = 50 x n keV). The cross section for electron loss increases with the charge stat...

  15. Electronic integrated disease surveillance system and pathogen asset control system.

    Science.gov (United States)

    Wahl, Tom G; Burdakov, Aleksey V; Oukharov, Andrey O; Zhilokov, Azamat K

    2012-06-20

    Electronic Integrated Disease Surveillance System (EIDSS) has been used to strengthen and support monitoring and prevention of dangerous diseases within One Health concept by integrating veterinary and human surveillance, passive and active approaches, case-based records including disease-specific clinical data based on standardised case definitions and aggregated data, laboratory data including sample tracking linked to each case and event with test results and epidemiological investigations. Information was collected and shared in secure way by different means: through the distributed nodes which are continuously synchronised amongst each other, through the web service, through the handheld devices. Electronic Integrated Disease Surveillance System provided near real time information flow that has been then disseminated to the appropriate organisations in a timely manner. It has been used for comprehensive analysis and visualisation capabilities including real time mapping of case events as these unfold enhancing decision making. Electronic Integrated Disease Surveillance System facilitated countries to comply with the IHR 2005 requirements through a data transfer module reporting diseases electronically to the World Health Organisation (WHO) data center as well as establish authorised data exchange with other electronic system using Open Architecture approach. Pathogen Asset Control System (PACS) has been used for accounting, management and control of biological agent stocks. Information on samples and strains of any kind throughout their entire lifecycle has been tracked in a comprehensive and flexible solution PACS.Both systems have been used in a combination and individually. Electronic Integrated Disease Surveillance System and PACS are currently deployed in the Republics of Kazakhstan, Georgia and Azerbaijan as a part of the Cooperative Biological Engagement Program (CBEP) sponsored by the US Defense Threat Reduction Agency (DTRA).

  16. Electronic Integrated Disease Surveillance System and Pathogen Asset Control System

    Directory of Open Access Journals (Sweden)

    Tom G. Wahl

    2012-06-01

    Full Text Available Electronic Integrated Disease Surveillance System (EIDSS has been used to strengthen and support monitoring and prevention of dangerous diseases within One Health concept by integrating veterinary and human surveillance, passive and active approaches, case-based records including disease-specific clinical data based on standardised case definitions and aggregated data, laboratory data including sample tracking linked to each case and event with test results and epidemiological investigations. Information was collected and shared in secure way by different means: through the distributed nodes which are continuously synchronised amongst each other, through the web service, through the handheld devices. Electronic Integrated Disease Surveillance System provided near real time information flow that has been then disseminated to the appropriate organisations in a timely manner. It has been used for comprehensive analysis and visualisation capabilities including real time mapping of case events as these unfold enhancing decision making. Electronic Integrated Disease Surveillance System facilitated countries to comply with the IHR 2005 requirements through a data transfer module reporting diseases electronically to the World Health Organisation (WHO data center as well as establish authorised data exchange with other electronic system using Open Architecture approach. Pathogen Asset Control System (PACS has been used for accounting, management and control of biological agent stocks. Information on samples and strains of any kind throughout their entire lifecycle has been tracked in a comprehensive and flexible solution PACS.Both systems have been used in a combination and individually. Electronic Integrated Disease Surveillance System and PACS are currently deployed in the Republics of Kazakhstan, Georgia and Azerbaijan as a part of the Cooperative Biological Engagement Program (CBEP sponsored by the US Defense Threat Reduction Agency (DTRA.

  17. Emergent behavior in strongly correlated electron systems

    Science.gov (United States)

    Pines, David

    2016-09-01

    I describe early work on strongly correlated electron systems (SCES) from the perspective of a theoretical physicist who, while a participant in their reductionist top-down beginnings, is now part of the paradigm change to a bottom-up ‘emergent’ approach with its focus on using phenomenology to find the organizing principles responsible for their emergent behavior disclosed by experiment—and only then constructing microscopic models that incorporate these. After considering the organizing principles responsible for the emergence of plasmons, quasiparticles, and conventional superconductivity in SCES, I consider their application to three of SCES’s sister systems, the helium liquids, nuclei, and the nuclear matter found in neutron stars. I note some recent applications of the random phase approximation and examine briefly the role that paradigm change is playing in two central problems in our field: understanding the emergence and subsequent behavior of heavy electrons in Kondo lattice materials; and finding the mechanism for the unconventional superconductivity found in heavy electron, organic, cuprate, and iron-based materials.

  18. Theory for magnetic linear dichroism of electronic transitions between twofold-degenerate molecular spin levels

    Science.gov (United States)

    Bominaar, Emile L.; Achim, Catalina; Peterson, Jim

    1998-07-01

    Magnetic linear dichroism (MLD) spectroscopy is a relatively new technique which previously has been almost exclusively applied to atoms. These investigations have revealed that the study of MLD, in conjunction with electronic absorption and magnetic circular dichroism (MCD) spectroscopies, provides significant additional information concerning the electronic structure of atoms. More recent measurements have indicated that MLD is also observable from transition ions in inorganic compounds and metalloproteins. While the theory for atomic MLD has been worked out in considerable detail during the last two decades, an MLD theory of practical utility for the analysis of the spectra derived from the majority of paramagnetic molecules is not available. In the present contribution, the MLD of an electric-dipole-allowed transition between twofold-degenerate molecular spin levels is analyzed, assuming nonsaturating conditions. As for atomic systems, it is found that the MLD of a single molecule is dominated by the term G0. However, this term vanishes in the powder average evaluated for a randomly oriented ensemble of molecules, leading to a drastic reduction of the MLD differential absorption for systems with spin S=1/2 compared to that observed for systems with higher ground-state spin. It is found that MLD and MCD spectroscopies on solution samples have complementary spin-state specific sensitivities which suggest that the two methods can be used to selectively probe the individual metal sites in multicenter metalloprotein assemblies.

  19. Molecular and Crystal Magnetic Engineering of Polymetallic Coupling System: From Magnetic Molecules to Molecular Magnets

    Institute of Scientific and Technical Information of China (English)

    程鹏; 廖代正

    2001-01-01

    One of the main challenges in the field of molecular materials is the design of molecular ferromagnets. General design strategy includes two steps, that is molecular magnetic engineering and crystal magnetic engineering. The first step is the synthesis of ferromagnetically coupled polymetallic systems.Tne second step is the assembly of polymetallic systems with muti-dimensional structure and exhibiting a ferromagnetic transition.This paper summarized the strategies of molecular design and crystal engineering allowed to obtain such systems and our efforts in the fields of molecular magnetism and molecular-based magnets.

  20. Dihydroazulene Photochromism:Synthesis, Molecular Electronics and Hammett Correlations

    DEFF Research Database (Denmark)

    Broman, Søren Lindbæk

    This thesis describes the development of a versatile synthetic protocol for preparation of a large selection of dihydroazulenes (DHAs) with both electron withdrawing and donating groups. By UV-Vis and NMR spectroscopies and even in a single-molecule junction, their ability to undergo a light-indu...

  1. Electron transfer flavoprotein deficiency: Functional and molecular aspects

    DEFF Research Database (Denmark)

    Schiff, M; Froissart, R; Olsen, Rikke Katrine Jentoft

    2006-01-01

    Multiple acyl-CoA dehydrogenase deficiency (MADD) is a recessively inherited metabolic disorder that can be due to a deficiency of electron transfer flavoprotein (ETF) or its dehydrogenase (ETF-ubiquinone oxidoreductase). ETF is a mitochondrial matrix protein consisting of alpha- (30kDa) and beta...

  2. Electron transfer statistics and thermal fluctuations in molecular junctions.

    Science.gov (United States)

    Goswami, Himangshu Prabal; Harbola, Upendra

    2015-02-28

    We derive analytical expressions for probability distribution function (PDF) for electron transport in a simple model of quantum junction in presence of thermal fluctuations. Our approach is based on the large deviation theory combined with the generating function method. For large number of electrons transferred, the PDF is found to decay exponentially in the tails with different rates due to applied bias. This asymmetry in the PDF is related to the fluctuation theorem. Statistics of fluctuations are analyzed in terms of the Fano factor. Thermal fluctuations play a quantitative role in determining the statistics of electron transfer; they tend to suppress the average current while enhancing the fluctuations in particle transfer. This gives rise to both bunching and antibunching phenomena as determined by the Fano factor. The thermal fluctuations and shot noise compete with each other and determine the net (effective) statistics of particle transfer. Exact analytical expression is obtained for delay time distribution. The optimal values of the delay time between successive electron transfers can be lowered below the corresponding shot noise values by tuning the thermal effects.

  3. Multicolor Electron Microscopy for Simultaneous Visualization of Multiple Molecular Species

    NARCIS (Netherlands)

    Adams, Stephen R; Mackey, Mason R; Ramachandra, Ranjan; Palida Lemieux, Sakina F; Steinbach, Paul; Bushong, Eric A; Butko, Margaret T; Giepmans, Ben N G; Ellisman, Mark H; Tsien, Roger Y

    2016-01-01

    Electron microscopy (EM) remains the primary method for imaging cellular and tissue ultrastructure, although simultaneous localization of multiple specific molecules continues to be a challenge for EM. We present a method for obtaining multicolor EM views of multiple subcellular components. The meth

  4. Advances in molecular genetic systems in malaria.

    Science.gov (United States)

    de Koning-Ward, Tania F; Gilson, Paul R; Crabb, Brendan S

    2015-06-01

    Robust tools for analysing gene function in Plasmodium parasites, which are the causative agents of malaria, are being developed at an accelerating rate. Two decades after genetic technologies for use in Plasmodium spp. were first described, a range of genetic tools are now available. These include conditional systems that can regulate gene expression at the genome, transcriptional or protein level, as well as more sophisticated tools for gene editing that use piggyBac transposases, integrases, zinc-finger nucleases or the CRISPR-Cas9 system. In this Review, we discuss the molecular genetic systems that are currently available for use in Plasmodium falciparum and Plasmodium berghei, and evaluate the advantages and limitations of these tools. We examine the insights that have been gained into the function of genes that are important during the blood stages of the parasites, which may help to guide the development and improvement of drug therapies and vaccines.

  5. Molecular ecology of anaerobic reactor systems

    DEFF Research Database (Denmark)

    Hofman-Bang, H. Jacob Peider; Zheng, D.; Westermann, Peter

    2003-01-01

    Anaerobic reactor systems are essential for the treatment of solid and liquid wastes and constitute a core facility in many waste treatment plants. Although much is known about the basic metabolism in different types of anaerobic reactors, little is known about the microbes responsible for these ...... specific nucleic acid probes are discussed and exemplified by studies of anaerobic granular sludge, biofilm and digester systems......Anaerobic reactor systems are essential for the treatment of solid and liquid wastes and constitute a core facility in many waste treatment plants. Although much is known about the basic metabolism in different types of anaerobic reactors, little is known about the microbes responsible...... and malfunctions of anaerobic digesters occasionally experienced, leading to sub-optimal methane production and wastewater treatment. Using a variety of molecular techniques, we are able to determine which microorganisms are active, where they are active, and when they are active, but we still need to determine...

  6. Classical electron ionization mass spectra in gas chromatography/mass spectrometry with supersonic molecular beams.

    Science.gov (United States)

    Gordin, Alexander; Fialkov, Alexander B; Amirav, Aviv

    2008-09-01

    A major benefit of gas chromatography/mass spectrometry (GC/MS) with a supersonic molecular beam (SMB) interface and its fly-through ion source is the ability to obtain electron ionization of vibrationally cold molecules (cold EI), which show enhanced molecular ions. However, GC/MS with an SMB also has the flexibility to perform 'classical EI' mode of operation which provides mass spectra to mimic those in commercial 70 eV electron ionization MS libraries. Classical EI in SMB is obtained through simple reduction of the helium make-up gas flow rate, which reduces the SMB cooling efficiency; hence the vibrational temperatures of the molecules are similar to those in traditional EI ion sources. In classical EI-SMB mode, the relative abundance of the molecular ion can be tuned and, as a result, excellent identification probabilities and very good matching factors to the NIST MS library are obtained. Classical EI-SMB with the fly-through dual cage ion source has analyte sensitivity similar to that of the standard EI ion source of a basic GC/MS system. The fly-through EI ion source in combination with the SMB interface can serve for cold EI, classical EI-SMB, and cluster chemical ionization (CCI) modes of operation, all easily exchangeable through a simple and quick change (not involving hardware). Furthermore, the fly-through ion source eliminates sample scattering from the walls of the ion source, and thus it offers full sample inertness, tailing-free operation, and no ion-molecule reaction interferences. It is also robust and enables increased column flow rate capability without affecting the sensitivity.

  7. Elucidating energy and electron transfer dynamics within molecular assemblies for solar energy conversion

    Science.gov (United States)

    Morseth, Zachary Aaron

    The use of sunlight to make chemical fuels (i.e. solar fuels) is an attractive approach in the quest to develop sustainable energy sources. Using nature as a guide, assemblies for artificial photosynthesis will need to perform multiple functions. They will need to be able to harvest light across a broad region of the solar spectrum, transport excited-state energy to charge-separation sites, and then transport and store redox equivalents for use in the catalytic reactions that produce chemical fuels. This multifunctional behavior will require the assimilation of multiple components into a single macromolecular system. A wide variety of different architectures including porphyrin arrays, peptides, dendrimers, and polymers have been explored, with each design posing unique challenges. Polymer assemblies are attractive due to their relative ease of production and facile synthetic modification. However, their disordered nature gives rise to stochastic dynamics not present in more ordered assemblies. The rational design of assemblies requires a detailed understanding of the energy and electron transfer events that follow light absorption, which can occur on timescales ranging from femtoseconds to hundreds of microseconds, necessitating the use of sophisticated techniques. We have used a combination of time-resolved absorption and emission spectroscopies with observation times that span nine orders of magnitude to follow the excited-state evolution within single-site and polymer-based molecular assemblies. We complement experimental observations with electronic structure calculations, molecular dynamics simulations, and kinetic modeling to develop a microscopic view of these dynamics. This thesis provides an overview of work on single-site molecular assemblies and polymers decorated with pendant chromophores, both in solution and on surfaces. This work was made possible through extensive collaboration with Dr. Kirk Schanze's and Dr. John Reynolds' research groups who

  8. Molecular Imaging System for Monitoring Tumor Angiogenesis

    Science.gov (United States)

    Aytac, Esra; Burcin Unlu, Mehmet

    2012-02-01

    In cancer, non-invasive imaging techniques that monitor molecular processes associated with the tumor angiogenesis could have a central role in the evaluation of novel antiangiogenic and proangiogenic therapies as well as early detection of the disease. Matrix metalloproteinases (MMP) can serve as specific biological targets for imaging of angiogenesis since expression of MMPs is required for angiogenesis and has been found to be upregulated in every type of human cancer and correlates with stage, invasive, metastatic properties and poor prognosis. However, for most cancers it is still unknown when, where and how MMPs are involved in the tumor angiogenesis [1]. Development of high-resolution, high sensitivity imaging techniques in parallel with the tumor models could prove invaluable for assessing the physical location and the time frame of MMP enzymatic acitivity. The goal of this study is to understand where, when and how MMPs are involved in the tumor angiogenesis. We will accomplish this goal by following two objectives: to develop a high sensitivity, high resolution molecular imaging system, to develop a virtual tumor simulator that can predict the physical location and the time frame of the MMP activity. In order to achieve our objectives, we will first develop a PAM system and develop a mathematical tumor model in which the quantitative data obtained from the PAM can be integrated. So, this work will develop a virtual tumor simulator and a molecular imaging system for monitoring tumor angiogenesis. 1.Kessenbrock, K., V. Plaks, and Z. Werb, MMP:regulators of the tumor microenvironment. Cell, 2010. 141(1)

  9. Microelectromechanical systems integrating molecular spin crossover actuators

    Science.gov (United States)

    Manrique-Juarez, Maria D.; Rat, Sylvain; Mathieu, Fabrice; Saya, Daisuke; Séguy, Isabelle; Leïchlé, Thierry; Nicu, Liviu; Salmon, Lionel; Molnár, Gábor; Bousseksou, Azzedine

    2016-08-01

    Silicon MEMS cantilevers coated with a 200 nm thin layer of the molecular spin crossover complex [Fe(H2B(pz)2)2(phen)] (H2B(pz)2 = dihydrobis(pyrazolyl)borate and phen = 1,10-phenantroline) were actuated using an external magnetic field and their resonance frequency was tracked by means of integrated piezoresistive detection. The light-induced spin-state switching of the molecules from the ground low spin to the metastable high spin state at 10 K led to a well-reproducible shift of the cantilever's resonance frequency (Δfr = -0.52 Hz). Control experiments at different temperatures using coated as well as uncoated devices along with simple calculations support the assignment of this effect to the spin transition. This latter translates into changes in mechanical behavior of the cantilever due to the strong spin-state/lattice coupling. A guideline for the optimization of device parameters is proposed so as to efficiently harness molecular scale movements for large-scale mechanical work, thus paving the road for nanoelectromechanical systems (NEMS) actuators based on molecular materials.

  10. Coordination compounds for molecular electronics: Synthesis, characterization and electronic transport properties of copper rotaxanes and molecular complexes

    OpenAIRE

    Ponce González, Julia

    2014-01-01

    Esta tesis se centra en el estudio de compuestos de coordinación de interés en el campo de la electrónica molecular. Este campo tiene como objetivo la utilización de unidades moleculares como componentes activos en circuitos electrónicos. Los dispositivos unimoleculares presentan cualidades únicas, inherentes a la nanoescala, que no poseen equivalencia en los componentes convencionales, actualmente basados en el silicio. Además, la síntesis de moléculas dispone de un altísimo grado de control...

  11. Electron impact ionization of helium isoelectronic systems

    Energy Technology Data Exchange (ETDEWEB)

    Talukder, M.R. [Rajshahi Univ., Dept. of Applied Physics and Electronic Engineering (Bangladesh)

    2008-09-15

    The electron impact single ionization cross sections, on the helium isoelectronic He, Li{sup 1+}, B{sup 3+}, C{sup 4+} N{sup 5+} O{sup 6+} Ne{sup 8+}, Na{sup 9+}. Ar{sup +16}, Fe{sup 24+}, Mo{sup 41+} Ag{sup 45+}, and U{sup 90+} targets, are calculated modifying the simplified Bell (SBELL) model [Eur. Phys. J. D 46, 281 (2008)]. The results of the present analysis are compared with the available experimental and theoretical data. The modified SBELL (MSBELL) model, incorporating the ionic correction factor in it, produces excellent agreement with the experimental data and theoretical calculations for all the two-electron systems, neutral or ions. This model may be a prudent choice in plasma modeling due to its simple inherent structure. (authors)

  12. Sub-molecular electronic structure of self-assembled metal-organic nano-chains on a noble metal surface

    Science.gov (United States)

    Schiffrin, Agustin; Capsoni, Martina; Shaw, Adam; Burke, Sarah

    2014-03-01

    Complexes composed of organic ligands coordinated with transition metal atoms exhibit broad absorption bands from the ultraviolet to the near-infrared. These are the result of the intrinsic molecular electronic properties, which include intra-ligand excitations and metal-to-ligand charge transfer. When adsorbed on a surface, these compounds are relevant for photovoltaic applications. In order to ensure a hierarchical transfer of function from the nano- to the macro-scale, electronic characterization at the single molecule level is essential. We present a low-temperature scanning tunneling spectroscopy study on the local electronic structure of one-dimensional self-assembled metal-organic nanostructures formed on a noble metal surface. The nano-chains consist of terpyridine-based ligands coordinated with iron (Fe) adatoms. We map the local density of electronic states of the system with sub-molecular spatial resolution. Energy-broadened highest-occupied molecular orbitals are dominated by metal states, whereas sharp resonances above Fermi are mainly related to the organic moiety. Coordination between the ligand and Fe induces energy shifts and a break of spatial symmetry of the unoccupied states, pointing to an electron transfer from the metal atom to the terpyridine groups.

  13. Investigation of the molecular conformations of ethanol using electron momentum spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ning, C G; Luo, Z H; Huang, Y R; Liu, K; Zhang, S F; Deng, J K [Department of Physics and Key Laboratory of Atomic and Molecular NanoSciences of MOE, Tsinghua University, Beijing 100084 (China); Hajgato, B; Morini, F; Deleuze, M S [Research Group of Theoretical Chemistry, Department SBG, Hasselt University, Agoralaan Gebouw D, B-3590 Diepenbeek (Belgium)], E-mail: ningcg@tsinghua.edu.cn, E-mail: djk-dmp@tsinghua.edu.cn, E-mail: michael.deleuze@uhasselt.be

    2008-09-14

    The valence electronic structure and momentum-space electron density distributions of ethanol have been investigated with our newly constructed high-resolution electron momentum spectrometer. The measurements are compared to thermally averaged simulations based on Kohn-Sham (B3LYP) orbital densities as well as one-particle Green's function calculations of ionization spectra and Dyson orbital densities, assuming Boltzmann's statistical distribution of the molecular structure over the two energy minima defining the anti and gauche conformers. One-electron ionization energies and momentum distributions in the outer-valence region were found to be highly dependent upon the molecular conformation. Calculated momentum distributions indeed very sensitively reflect the distortions and topological changes that molecular orbitals undergo due to the internal rotation of the hydroxyl group, and thereby exhibit variations which can be traced experimentally. The B3LYP model Kohn-Sham orbital densities are overall in good agreement with the experimental distributions, and closely resemble benchmark ADC(3) Dyson orbital densities. Both approaches fail to quantitatively reproduce the experimental momentum distributions characterizing the highest occupied molecular orbital. Since electron momentum spectroscopy measurements at various electron impact energies indicate that the plane wave impulse approximation is valid, this discrepancy between theory and experiment is tentatively ascribed to thermal disorder, i.e. large-amplitude and thermally induced dynamical distortions of the molecular structure in the gas phase.

  14. Probing electron-phonon excitations in molecular junctions by quantum interference.

    Science.gov (United States)

    Bessis, C; Della Rocca, M L; Barraud, C; Martin, P; Lacroix, J C; Markussen, T; Lafarge, P

    2016-02-11

    Electron-phonon coupling is a fundamental inelastic interaction in condensed matter and in molecules. Here we probe phonon excitations using quantum interference in electron transport occurring in short chains of anthraquinone based molecular junctions. By studying the dependence of molecular junction's conductance as a function of bias voltage and temperature, we show that inelastic scattering of electrons by phonons can be detected as features in conductance resulting from quenching of quantum interference. Our results are in agreement with density functional theory calculations and are well described by a generic two-site model in the framework of non-equilibrium Green's functions formalism. The importance of the observed inelastic contribution to the current opens up new ways for exploring coherent electron transport through molecular devices.

  15. The EH101 Electronic Instrument Systems

    Directory of Open Access Journals (Sweden)

    Kieth N. Atkin

    1990-04-01

    Full Text Available This paper describes the background to the introduction of an electronic instrument system on the Anglo-Italian EH101 helicopter. The demanded flexibility to accommodate the display needs of several roles leading logically to the adoption of full colour multi-purpose display surfaces and the drive to achieve maximum commonality between military and civil variants is discussed. The configurations arrived at for both variants are described together with the operating philosophy and display formats developed during an ongoing simulator program. The paper also deals with a detailed description of the hardware implementation of the EIS including the fully integrated systems architecture and details of the symbol generators (SGs, display units (DUs and display mode selectors (DMSs. Emphasis is placed on the robust integrity characteristics and reversionary switching philosophy of the system."

  16. New Electron Gun System for BEPCII

    CERN Document Server

    Liu, Bo; Long Chi, Yun; Zhang, Chuang

    2005-01-01

    The new electron gun system for BEPCII has been put into operation since Nov. 2004. The article describes the design, experiment and operation of this new system. The design current of the gun is 10 A for the pulse lengths of 1 ns, 2.5 ns and 1 μs with repetition rate of 50 Hz. The gun is operated with a pulsed high voltage power supply which can provide up to 200 kV high voltage. Computer simulations have been carried out in the design stage, including simulation of the gun geometry and beam transportation. Some important relation curves are obtained during the experiment. Two-bunch operation is available and some elementary tests have been performed. New scheme of the gun control system based on EPICS is also presented. The real operation shows that the design and manufacturing is basically successful.

  17. From Molecular Electronics to Solar Thermal Energy Storage

    DEFF Research Database (Denmark)

    Olsen, Stine Tetzschner

    The Sun's signicant resource potential provides a solution for the world's increasing energy demand in a sustainable and responsible manner. However, the intrinsic property of the on-o cycles of the solar irradiation, i.e. daynight, sunny-cloudy, and summer-winter, constitutes a signicant challenge...... for the utilization of solar energy. An eective technology for storing the solar energy is required. This thesis focuses on solar thermal energy storage in molecules, since it oers a very compact and eective storage method. The rst chapter after the introduction of the thesis, chapter two, introduces the fundamental...... properties of the molecule, i.e. the electronic behaviour of the molecule in dierent environments, which is a key property for investigations of solar energy storage. The main focus of the research is on the electron transport in the Coulomb blockade regime. The third chapter goes into the challenge...

  18. Electron spectra and structure of atomic and molecular clusters

    Energy Technology Data Exchange (ETDEWEB)

    Dehmer, Patricia M.

    1980-01-01

    Changes in electronic structure that occur during the stepwise transition from gas phase monomers to large clusters which resemble the condensed phase were studied. This basic information on weakly bound clusters is critical to the understanding of such phenomena as nucleation, aerosol formation, catalysis, and gas-to-particle conversion, yet there exist almost no experimental data on neutral particle energy levels or binding energies as a function of cluster size. (GHT)

  19. Polymeric and Molecular Materials for Advanced Organic Electronics

    Science.gov (United States)

    2014-10-20

    organics, sorted carbon nanotubes, single-layer graphene , metal oxide films (both polycrystalline and amorphous) and nanowires, silicon nanomembranes...Dramatic performance differences in transfer plots of IGZO/ SiO2 vs. IGZO/Hf-SAND TFTs. Inset: iPad-type device with IGZO electronics driving the...fabricating IGZO TFTs. In recent work at Northwestern, IGZO TFTs were fabricated by inkjet with a variety of gate dielectrics including SiO2 , HfO2 grown

  20. Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations.

    Science.gov (United States)

    Zhao, Jing; Wang, Mei; Fu, Aiyun; Yang, Hongfang; Bu, Yuxiang

    2015-08-03

    We present an ab initio molecular dynamics (AIMD) simulation study into the transfer dynamics of an excess electron from its cavity-shaped hydrated electron state to a hydrated nucleobase (NB)-bound state. In contrast to the traditional view that electron localization at NBs (G/A/C/T), which is the first step for electron-induced DNA damage, is related only to dry or prehydrated electrons, and a fully hydrated electron no longer transfers to NBs, our AIMD simulations indicate that a fully hydrated electron can still transfer to NBs. We monitored the transfer dynamics of fully hydrated electrons towards hydrated NBs in aqueous solutions by using AIMD simulations and found that due to solution-structure fluctuation and attraction of NBs, a fully hydrated electron can transfer to a NB gradually over time. Concurrently, the hydrated electron cavity gradually reorganizes, distorts, and even breaks. The transfer could be completed in about 120-200 fs in four aqueous NB solutions, depending on the electron-binding ability of hydrated NBs and the structural fluctuation of the solution. The transferring electron resides in the π*-type lowest unoccupied molecular orbital of the NB, which leads to a hydrated NB anion. Clearly, the observed transfer of hydrated electrons can be attributed to the strong electron-binding ability of hydrated NBs over the hydrated electron cavity, which is the driving force, and the transfer dynamics is structure-fluctuation controlled. This work provides new insights into the evolution dynamics of hydrated electrons and provides some helpful information for understanding the DNA-damage mechanism in solution. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Systems Pharmacology in Small Molecular Drug Discovery.

    Science.gov (United States)

    Zhou, Wei; Wang, Yonghua; Lu, Aiping; Zhang, Ge

    2016-02-18

    Drug discovery is a risky, costly and time-consuming process depending on multidisciplinary methods to create safe and effective medicines. Although considerable progress has been made by high-throughput screening methods in drug design, the cost of developing contemporary approved drugs did not match that in the past decade. The major reason is the late-stage clinical failures in Phases II and III because of the complicated interactions between drug-specific, human body and environmental aspects affecting the safety and efficacy of a drug. There is a growing hope that systems-level consideration may provide a new perspective to overcome such current difficulties of drug discovery and development. The systems pharmacology method emerged as a holistic approach and has attracted more and more attention recently. The applications of systems pharmacology not only provide the pharmacodynamic evaluation and target identification of drug molecules, but also give a systems-level of understanding the interaction mechanism between drugs and complex disease. Therefore, the present review is an attempt to introduce how holistic systems pharmacology that integrated in silico ADME/T (i.e., absorption, distribution, metabolism, excretion and toxicity), target fishing and network pharmacology facilitates the discovery of small molecular drugs at the system level.

  2. Systems Pharmacology in Small Molecular Drug Discovery

    Science.gov (United States)

    Zhou, Wei; Wang, Yonghua; Lu, Aiping; Zhang, Ge

    2016-01-01

    Drug discovery is a risky, costly and time-consuming process depending on multidisciplinary methods to create safe and effective medicines. Although considerable progress has been made by high-throughput screening methods in drug design, the cost of developing contemporary approved drugs did not match that in the past decade. The major reason is the late-stage clinical failures in Phases II and III because of the complicated interactions between drug-specific, human body and environmental aspects affecting the safety and efficacy of a drug. There is a growing hope that systems-level consideration may provide a new perspective to overcome such current difficulties of drug discovery and development. The systems pharmacology method emerged as a holistic approach and has attracted more and more attention recently. The applications of systems pharmacology not only provide the pharmacodynamic evaluation and target identification of drug molecules, but also give a systems-level of understanding the interaction mechanism between drugs and complex disease. Therefore, the present review is an attempt to introduce how holistic systems pharmacology that integrated in silico ADME/T (i.e., absorption, distribution, metabolism, excretion and toxicity), target fishing and network pharmacology facilitates the discovery of small molecular drugs at the system level. PMID:26901192

  3. Systems Pharmacology in Small Molecular Drug Discovery

    Directory of Open Access Journals (Sweden)

    Wei Zhou

    2016-02-01

    Full Text Available Drug discovery is a risky, costly and time-consuming process depending on multidisciplinary methods to create safe and effective medicines. Although considerable progress has been made by high-throughput screening methods in drug design, the cost of developing contemporary approved drugs did not match that in the past decade. The major reason is the late-stage clinical failures in Phases II and III because of the complicated interactions between drug-specific, human body and environmental aspects affecting the safety and efficacy of a drug. There is a growing hope that systems-level consideration may provide a new perspective to overcome such current difficulties of drug discovery and development. The systems pharmacology method emerged as a holistic approach and has attracted more and more attention recently. The applications of systems pharmacology not only provide the pharmacodynamic evaluation and target identification of drug molecules, but also give a systems-level of understanding the interaction mechanism between drugs and complex disease. Therefore, the present review is an attempt to introduce how holistic systems pharmacology that integrated in silico ADME/T (i.e., absorption, distribution, metabolism, excretion and toxicity, target fishing and network pharmacology facilitates the discovery of small molecular drugs at the system level.

  4. Molecular hydrogen absorption systems in SDSS

    CERN Document Server

    Balashev, S A; Ivanchik, A V; Varshalovich, D A; Petitjean, P; Noterdaeme, P

    2014-01-01

    We present a systematic search for molecular hydrogen absorption systems at high redshift in quasar spectra from the Sloan Digital Sky Survey (SDSS) II Data Release 7 and SDSS-III Data Release 9. We have selected candidates using a modified profile fitting technique taking into account that the Ly$\\alpha$ forest can effectively mimic H$_2$ absorption systems at the resolution of SDSS data. To estimate the confidence level of the detections, we use two methods: a Monte-Carlo sampling and an analysis of control samples. The analysis of control samples allows us to define regions of the spectral quality parameter space where H$_2$ absorption systems can be confidently identified. We find that H$_2$ absorption systems with column densities $\\log {\\rm N_{H_2}} > 19$ can be detected in only less than 3% of SDSS quasar spectra. We estimate the upper limit on the detection rate of saturated H$_2$ absorption systems ($\\log {\\rm N_{H_2}} > 19$) in Damped Ly-$\\alpha$ (DLA) systems to be about 7%. We provide a sample of ...

  5. Electronic journal management systems experiences from the field

    CERN Document Server

    Ives, Gary W

    2013-01-01

    Discover how to manage your library's electronic journals?with tips from those who've already met the challenge!The explosive growth of electronic journals presents unique challenges for libraries. Electronic Journal Management Systems: Experiences from the Field comprehensively examines these complex topics, including explanations of the automated systems libraries have developed or adopted, licensing issues, and the provision of access to electronic journals. Respected library professionals discuss their own experiences in the implementation and use of electronic journal management systems,

  6. Electron Transfer Dynamics in Efficient Molecular Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Ke [Johns Hopkins Univ., Baltimore, MD (United States); Ward, William [Johns Hopkins Univ., Baltimore, MD (United States); Farnum, Byron H. [Johns Hopkins Univ., Baltimore, MD (United States); Taheri, Atefeh [Johns Hopkins Univ., Baltimore, MD (United States); Johansson, Patrik [Johns Hopkins Univ., Baltimore, MD (United States); Meyer, Gerald John [Johns Hopkins Univ., Baltimore, MD (United States)

    2014-10-01

    This research provided new mechanistic insights into surface mediated photochemical processes relevant to solar energy conversion. In this past three years our research has focused on oxidation photo-redox chemistry and on the role surface electric fields play on basic spectroscopic properties of molecular-semiconductor interfaces. Although this research as purely fundamental science, the results and their interpretation have relevance to applications in dye sensitized and photogalvanic solar cells as well as in the storage of solar energy in the form of chemical bonds.

  7. An Electronic Structure Approach to Charge Transfer and Transport in Molecular Building Blocks for Organic Optoelectronics

    Science.gov (United States)

    Hendrickson, Heidi Phillips

    A fundamental understanding of charge separation in organic materials is necessary for the rational design of optoelectronic devices suited for renewable energy applications and requires a combination of theoretical, computational, and experimental methods. Density functional theory (DFT) and time-dependent (TD)DFT are cost effective ab-initio approaches for calculating fundamental properties of large molecular systems, however conventional DFT methods have been known to fail in accurately characterizing frontier orbital gaps and charge transfer states in molecular systems. In this dissertation, these shortcomings are addressed by implementing an optimally-tuned range-separated hybrid (OT-RSH) functional approach within DFT and TDDFT. The first part of this thesis presents the way in which RSH-DFT addresses the shortcomings in conventional DFT. Environmentally-corrected RSH-DFT frontier orbital energies are shown to correspond to thin film measurements for a set of organic semiconducting molecules. Likewise, the improved RSH-TDDFT description of charge transfer excitations is benchmarked using a model ethene dimer and silsesquioxane molecules. In the second part of this thesis, RSH-DFT is applied to chromophore-functionalized silsesquioxanes, which are currently investigated as candidates for building blocks in optoelectronic applications. RSH-DFT provides insight into the nature of absorptive and emissive states in silsesquioxanes. While absorption primarily involves transitions localized on one chromophore, charge transfer between chromophores and between chromophore and silsesquioxane cage have been identified. The RSH-DFT approach, including a protocol accounting for complex environmental effects on charge transfer energies, was tested and validated against experimental measurements. The third part of this thesis addresses quantum transport through nano-scale junctions. The ability to quantify a molecular junction via spectroscopic methods is crucial to their

  8. Electronic resource management systems a workflow approach

    CERN Document Server

    Anderson, Elsa K

    2014-01-01

    To get to the bottom of a successful approach to Electronic Resource Management (ERM), Anderson interviewed staff at 11 institutions about their ERM implementations. Among her conclusions, presented in this issue of Library Technology Reports, is that grasping the intricacies of your workflow-analyzing each step to reveal the gaps and problems-at the beginning is crucial to selecting and implementing an ERM. Whether the system will be used to fill a gap, aggregate critical data, or replace a tedious manual process, the best solution for your library depends on factors such as your current soft

  9. Structural dynamics of electronic and photonic systems

    CERN Document Server

    Suhir, Ephraim; Steinberg, David S

    2011-01-01

    The proposed book will offer comprehensive and versatile methodologies and recommendations on how to determine dynamic characteristics of typical micro- and opto-electronic structural elements (printed circuit boards, solder joints, heavy devices, etc.) and how to design a viable and reliable structure that would be able to withstand high-level dynamic loading. Particular attention will be given to portable devices and systems designed for operation in harsh environments (such as automotive, aerospace, military, etc.)  In-depth discussion from a mechanical engineer's viewpoint will be conducte

  10. Molecular Imaging with Activatable Reporter Systems

    Directory of Open Access Journals (Sweden)

    Gang Niu, Xiaoyuan Chen

    2012-01-01

    Full Text Available Molecular imaging is a newly emerged multiple disciplinary field that aims to visualize, characterize and quantitatively measure biological processes at cellular and molecular levels in humans and other living systems. A reporter gene is a piece of DNA encoding reporter protein, which presents as a readily measurable phenotype that can be distinguished easily from the background of endogenous protein. After being transferred into cells of organ systems (transgenes, the reporter gene can be utilized to visualize transcriptional and posttranscriptional regulation of gene expression, protein-protein interactions, or trafficking of proteins or cells in living subjects. Herein, we review previous classification of reporter genes and regroup the reporter gene based imaging as basic, inducible and activatable, based on the regulation of reporter gene transcription and post-translational modification of reporter proteins. We then focus on activatable reporters, in which the signal can be activated at the posttranslational level for visualizing protein-protein interactions, protein phosphorylation or tertiary structure changes. The applications of several types of activatable reporters will also be summarized. We conclude that activatable reporter imaging can benefit both basic biomedical research and drug development.

  11. Controlling Underwater Robots with Electronic Nervous Systems

    Directory of Open Access Journals (Sweden)

    Joseph Ayers

    2010-01-01

    Full Text Available We are developing robot controllers based on biomimetic design principles. The goal is to realise the adaptive capabilities of the animal models in natural environments. We report feasibility studies of a hybrid architecture that instantiates a command and coordinating level with computed discrete-time map-based (DTM neuronal networks and the central pattern generators with analogue VLSI (Very Large Scale Integration electronic neuron (aVLSI networks. DTM networks are realised using neurons based on a 1-D or 2-D Map with two additional parameters that define silent, spiking and bursting regimes. Electronic neurons (ENs based on Hindmarsh–Rose (HR dynamics can be instantiated in analogue VLSI and exhibit similar behaviour to those based on discrete components. We have constructed locomotor central pattern generators (CPGs with aVLSI networks that can be modulated to select different behaviours on the basis of selective command input. The two technologies can be fused by interfacing the signals from the DTM circuits directly to the aVLSI CPGs. Using DTMs, we have been able to simulate complex sensory fusion for rheotaxic behaviour based on both hydrodynamic and optical flow senses. We will illustrate aspects of controllers for ambulatory biomimetic robots. These studies indicate that it is feasible to fabricate an electronic nervous system controller integrating both aVLSI CPGs and layered DTM exteroceptive reflexes.

  12. [Novel bioconversion systems using a yeast molecular display system].

    Science.gov (United States)

    Shibasaki, Seiji

    2010-11-01

    The budding yeast Saccharomyces cerevisiae has been used for the process of fermentation as well as for studies in biochemistry and molecular biology as a eukaryotic model cell or tool for the analysis of gene functions. Thus, yeast is essential in industries and researches. Yeast cells have a cell wall, which is one characteristic that helps distinguish yeast cells from other eukaryotic cells such as mammalian cells. We have developed a molecular display system using the protein of the yeast cell wall as an anchor for foreign proteins. Yeast cells have been designed for use in sensing and metal adsorption, and have been used in vaccines and for screening novel proteins. Currently, yeast is used not only as a tool for analyzing gene or protein function but also in molecular display technology. The phage display system, which is at the forefront of molecular display technologies, is a powerful tool for screening ligands bound to a target molecule and for analyzing protein-protein interactions; however, in some cases, eukaryotic proteins are not easily expressed by this system. On the other hand, yeast cells have the ability to express eukaryotic proteins and proliferate; thus, these cells display various proteins. Yeast cells are more appropriate for white biotechnology. In this review, displays of enzymes that are important in bioconversion, such as lipases and β-glucosidases, are going to be introduced.

  13. Regularizing the molecular potential in electronic structure calculations. II. Many-body methods

    Energy Technology Data Exchange (ETDEWEB)

    Bischoff, Florian A., E-mail: florian.bischoff@hu-berlin.de [Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin (Germany)

    2014-11-14

    In Paper I of this series [F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. I. SCF methods,” J. Chem. Phys. 141, 184105 (2014)] a regularized molecular Hamilton operator for electronic structure calculations was derived and its properties in SCF calculations were studied. The regularization was achieved using a correlation factor that models the electron-nuclear cusp. In the present study we extend the regularization to correlated methods, in particular the exact solution of the two-electron problem, as well as second-order many body perturbation theory. The nuclear and electronic correlation factors lead to computations with a smaller memory footprint because the singularities are removed from the working equations, which allows coarser grid resolution while maintaining the precision. Numerical examples are given.

  14. Vibration-induced inelastic effects in the electron transport through multisite molecular bridges.

    Science.gov (United States)

    Zimbovskaya, Natalya A; Kuklja, Maija M

    2009-09-21

    We theoretically analyzed inelastic effects in the electron transport through molecular junctions originating from electron-vibron interactions. The molecular bridge was simulated by a periodical chain of identical hydrogenlike atoms with the nearest neighbors interaction thus providing a set of energy states for the electron tunneling. To avoid difficulties inevitably arising when advanced computational techniques are employed to study inelastic electron transport through multilevel bridges, we propose and develop a semiphenomenological approach. The latter is based on Buttiker's dephasing model within the scattering matrix formalism. We apply the proposed approach to describe features associated with electron energy transfer to vibrational phonons that appear in the second derivative of the current in the junction with respect to the bias voltage. In the particular case of a single level bridge our results agree with those obtained by proper calculations carried out within the nonequilibrium Green's functions method indicating the usefulness of the suggested approach.

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

    DEFF Research Database (Denmark)

    Kuznetsov, A.M.; Ulstrup, Jens

    2002-01-01

    in vacuum or air, and in aqueous solution under electrochemical potential control. Multifarious patterns of rectified electron flow from the negatively to the positively biased electrode arise. The electronic interaction between the donor and acceptor fragments, mutually and with the electrodes, can be weak...

  16. A Strategy to Suppress Phonon Transport in Molecular Junctions Using pi-Stacked Systems

    DEFF Research Database (Denmark)

    Li, Qian; Strange, Mikkel; Duchemin, Ivan

    2017-01-01

    Molecular junctions are promising candidates for thermoelectric devices due to the potential to tune the electronic and thermal transport properties. However, a high figure of merit is hard to achieve, without reducing the phononic contribution to thermal conductance. Here, we propose a strategy...... to suppress phonon transport in graphene-based molecular junctions preserving high electronic power factor, using nonbonded pi-stackal systems. Using first-principles calculations, we find that the thermal conductance of pi-stacked systems can be reduced by about 95%, compared with that of a covalently bonded...... molecular junction. Phonon transmission of pi-stacked systems is largely attenuated in the whole frequency range, and the remaining transmission occurs mainly below 5 THz, where out-of-plane channels dominate. The figure of merit (ZT) of the pi-stacked molecular junction is dramatically enhanced because...

  17. Neutron Scattering Investigations of Correlated Electron Systems and Neutron Instrumentation

    DEFF Research Database (Denmark)

    Holm, Sonja Lindahl

    are a unique probe for studying the atomic and molecular structure and dynamics of materials. Even though neutrons are very expensive to produce, the advantages neutrons provide overshadow the price. As neutrons interact weakly with materials compared to many other probes, e.g. electrons or photons......, it is possible to make a neutron scattering experiment through sample environment equipment like cryostats or pressure cells. Another advantage of neutron experiments is that the wavelength and energy of the neutron match the inter-atomic distances and basic excitations of solid materials. The scattering cross...... magnetism. This is in contrast to what is observed as the critical temperature is slightly lower for this system compared to other co-doped systems, suggesting that the magnetic and superconducting phases co-exist. A published manuscript describes the study of magnetic and superconducting properties of Ba...

  18. Complexity in electronic negotiation support systems.

    Science.gov (United States)

    Griessmair, Michele; Strunk, Guido; Vetschera, Rudolf; Koeszegi, Sabine T

    2011-10-01

    It is generally acknowledged that the medium influences the way we communicate and negotiation research directs considerable attention to the impact of different electronic communication modes on the negotiation process and outcomes. Complexity theories offer models and methods that allow the investigation of how pattern and temporal sequences unfold over time in negotiation interactions. By focusing on the dynamic and interactive quality of negotiations as well as the information, choice, and uncertainty contained in the negotiation process, the complexity perspective addresses several issues of central interest in classical negotiation research. In the present study we compare the complexity of the negotiation communication process among synchronous and asynchronous negotiations (IM vs. e-mail) as well as an electronic negotiation support system including a decision support system (DSS). For this purpose, transcripts of 145 negotiations have been coded and analyzed with the Shannon entropy and the grammar complexity. Our results show that negotiating asynchronically via e-mail as well as including a DSS significantly reduces the complexity of the negotiation process. Furthermore, a reduction of the complexity increases the probability of reaching an agreement.

  19. Radiation Risks and Mitigation in Electronic Systems

    CERN Document Server

    Todd, B

    2015-01-01

    Electrical and electronic systems can be disturbed by radiation-induced effects. In some cases, radiation-induced effects are of a low probability and can be ignored; however, radiation effects must be considered when designing systems that have a high mean time to failure requirement, an impact on protection, and/or higher exposure to radiat ion. High-energy physics power systems suffer from a combination of these effects: a high mean time to failure is required, failure can impact on protection, and the proximity of systems to accelerators increases the likelihood of radiation-induced events. This paper presents the principal radiation-induced effects, and radiation environments typical to high-energy physics. It outlines a procedure for designing and validating radiation-tolerant systems using commercial off-the-shelf components. The paper ends with a worked example of radiation-tolerant power converter controls that are being developed for the Large Hadron Collider and High Luminosity-Large Hadron Colli...

  20. A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

    Science.gov (United States)

    Simon, Sílvia; Duran, Miquel

    1997-08-01

    Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed.

  1. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    Science.gov (United States)

    Xiao, H. Y.; Weber, W. J.; Zhang, Y.; Zu, X. T.; Li, S.

    2015-01-01

    The response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations. PMID:25660219

  2. Coupled electron-phonon transport from molecular dynamics with quantum baths

    DEFF Research Database (Denmark)

    Lu, Jing Tao; Wang, J. S.

    2009-01-01

    Based on generalized quantum Langevin equations for the tight-binding wavefunction amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The electron-phonon interactions can be handled with a quasi......-classical approximation. Both charge and energy transport and their interplay can be studied. We compare the MD results with those of a fully quantum mechanical nonequilibrium Green's function (NEGF) approach for the electron currents. We find a ballistic to diffusive transition of the electron conduction in one...

  3. Designing Electronic Components and Devices from Inorganic Molecular Scaffolds

    Science.gov (United States)

    2012-07-04

    CH3)3 1 Et3N,CuI Pd(OAc)3, PPh3 Trimethylsilyethyne Reflux 90oC, 24h PdCl2(PPh3)2 KOAc O-(triflate)-4- Bromo-8- Quinolinate Dioxane...triflate)-4- Bromo-8- Quinolinate Dioxane, reflux C8H17 H17C8 N OTf 3 8-MeO-Q C8H17H17C8 Br + 4 Pd(OAc)2 PPh3 Na2CO3 B(OH)2 (HO)2B Pd(PPh3)2Cl2...undergraduate research environment . Students designed and studied new and unique materials on the atomic scale that have desirable electronic and optical

  4. Educational Systems Design Implications of Electronic Publishing.

    Science.gov (United States)

    Romiszowski, Alexander J.

    1994-01-01

    Discussion of electronic publishing focuses on the four main purposes of media in general: communication, entertainment, motivation, and education. Highlights include electronic journals and books; hypertext; user control; computer graphics and animation; electronic games; virtual reality; multimedia; electronic performance support;…

  5. Educational Systems Design Implications of Electronic Publishing.

    Science.gov (United States)

    Romiszowski, Alexander J.

    1994-01-01

    Discussion of electronic publishing focuses on the four main purposes of media in general: communication, entertainment, motivation, and education. Highlights include electronic journals and books; hypertext; user control; computer graphics and animation; electronic games; virtual reality; multimedia; electronic performance support;…

  6. Molecular materials and devices: developing new functional systems based on the coordination chemistry approach

    Directory of Open Access Journals (Sweden)

    Toma Henrique E.

    2003-01-01

    Full Text Available At the onset of the nanotechnology age, molecular designing of materials and single molecule studies are opening wide possibilities of using molecular systems in electronic and photonic devices, as well as in technological applications based on molecular switching or molecular recognition. In this sense, inorganic chemists are privileged by the possibility of using the basic strategies of coordination chemistry to build up functional supramolecular materials, conveying the remarkable chemical properties of the metal centers and the characteristics of the ancillary ligands. Coordination chemistry also provides effective self-assembly strategies based on specific metal-ligand affinity and stereochemistry. Several molecular based materials, derived from inorganic and metal-organic compounds are focused on this article, with emphasis on new supramolecular porphyrins and porphyrazines, metal-clusters and metal-polyimine complexes. Such systems are also discussed in terms of their applications in catalysis, sensors and molecular devices.

  7. Molecular dipole static polarisabilities and hyperpolarisabilities of conjugated oligomer chains calculated with the local π-electron coupled cluster theory

    Science.gov (United States)

    Ivanov, Vladimir V.; Zakharov, Anton B.; Adamowicz, Ludwik

    2013-12-01

    A new semi-empirical π-electron local coupled cluster theory has been developed to calculate static dipole polarisabilities and hyperpolarisabilities of extended π-conjugated systems. The key idea of the approach is the use of the ethylene molecular orbitals as the orbital basis set for π-conjugated compounds (the method is termed the Covalent Unbonded Molecules of Ethylene method, cue). Test calculations of some small model organic conjugated compounds demonstrate high accuracy of the version of the cue local coupled cluster theory developed in this work in comparison with the π-electron full configuration interaction (FCI) method. Calculations of different conjugated carbon-based oligomer chains (polyenes, polyynes, polyacenes, polybenzocyclobutadiene, etc.) demonstrate fast convergence (per π-electron) of the polarisability and hyperpolarisability values in the calculations when more classes of orbital excitations are included in the coupled cluster single and double (CCSD) excitation operator. The results show qualitatively correct dependence on the system size.

  8. Guidelines for choosing molecular "alligator clip" binding motifs in electron transport devices

    Science.gov (United States)

    Reuter, Matthew G.; Seideman, Tamar; Ratner, Mark A.

    2011-04-01

    We employ a one-electron, tight-binding model of an electrode-molecule-electrode junction to explore the fundamental relationship between adsorption geometry and electron transport, producing exact results (within this model). By varying the chemisorption location (e.g., atop a surface atom or in a hollow site between surface atoms) and the molecule-electrode coupling, we find that the largest currents are realized when the molecule (i) is highly coordinated by the surface and (ii) has favorable overlap with electrode states near the Fermi level. We also show the importance of electrode-induced molecular level shifting for certain adsorption geometries, which can cause molecular levels far from the Fermi level to conduct better than those near the Fermi level. Since all of these factors are greatly influenced by the chemical moiety used to link the molecule to an electrode, these results present a set of guidelines to help choose "alligator clips" for molecular electronic devices.

  9. NATO Advanced Research Workshop on Vectorization of Advanced Methods for Molecular Electronic Structure

    CERN Document Server

    1984-01-01

    That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga­ tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider­ able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi­ lity of computers have let theorists apply their methods to prob­ lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com­ plete information on molecular properties. We can surel...

  10. Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge

    Energy Technology Data Exchange (ETDEWEB)

    Llave, Ezequiel de la; Herrera, Santiago E.; Adam, Catherine; Méndez De Leo, Lucila P.; Calvo, Ernesto J.; Williams, Federico J., E-mail: fwilliams@qi.fcen.uba.ar [INQUIMAE-CONICET, Departamento de Química Inorgánica, Analítica y Química-Física, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, Buenos Aires C1428EHA (Argentina)

    2015-11-14

    The molecular and electronic structure of Os(II) complexes covalently bonded to self-assembled monolayers (SAMs) on Au(111) surfaces was studied by means of polarization modulation infrared reflection absorption spectroscopy, photoelectron spectroscopies, scanning tunneling microscopy, scanning tunneling spectroscopy, and density functional theory calculations. Attachment of the Os complex to the SAM proceeds via an amide covalent bond with the SAM alkyl chain 40° tilted with respect to the surface normal and a total thickness of 26 Å. The highest occupied molecular orbital of the Os complex is mainly based on the Os(II) center located 2.2 eV below the Fermi edge and the LUMO molecular orbital is mainly based on the bipyridine ligands located 1.5 eV above the Fermi edge.

  11. Electronic and transport properties of a molecular junction with asymmetric contacts

    Science.gov (United States)

    Tsai, M.-H.; Lu, T.-H.

    2010-02-01

    Asymmetric molecular junctions have been shown experimentally to exhibit a dual-conductance transport property with a pulse-like current-voltage characteristic, by Reed and co-workers. Using a recently developed first-principles integrated piecewise thermal equilibrium current calculation method and a gold-benzene-1-olate-4-thiolate-gold model molecular junction, this unusual transport property has been reproduced. Analysis of the electrostatics and the electronic structure reveals that the high-current state results from subtle bias induced charge transfer at the electrode-molecule contacts that raises molecular orbital energies and enhances the current-contributing molecular density of states and the probabilities of resonance tunneling of conduction electrons from one electrode to another.

  12. Bicanonical ab Initio Molecular Dynamics for Open Systems.

    Science.gov (United States)

    Frenzel, Johannes; Meyer, Bernd; Marx, Dominik

    2017-08-08

    Performing ab initio molecular dynamics simulations of open systems, where the chemical potential rather than the number of both nuclei and electrons is fixed, still is a challenge. Here, drawing on bicanonical sampling ideas introduced two decades ago by Swope and Andersen [ J. Chem. Phys. 1995 , 102 , 2851 - 2863 ] to calculate chemical potentials of liquids and solids, an ab initio simulation technique is devised, which introduces a fictitious dynamics of two superimposed but otherwise independent periodic systems including full electronic structure, such that either the chemical potential or the average fractional particle number of a specific chemical species can be kept constant. As proof of concept, we demonstrate that solvation free energies can be computed from these bicanonical ab initio simulations upon directly superimposing pure bulk water and the respective aqueous solution being the two limiting systems. The method is useful in many circumstances, for instance for studying heterogeneous catalytic processes taking place on surfaces where the chemical potential of reactants rather than their number is controlled and opens a pathway toward ab initio simulations at constant electrochemical potential.

  13. Opto-Electronically Efficient Conjugated Polymers by Stress-Induced Molecular Constraints

    Science.gov (United States)

    2012-07-15

    Final Report for AOARD Grant FA2386-11-1-4055 Opto-Electronically Efficient Conjugated Polymers by Stress-Induced Molecular Constraints... polymers . The effects of molecular flows triggered in thin film dewetting were further studied to reveal the mechanisms of chain stretching...to increase. Finally, the efficiency enhancement can be produced in solid films of conjugated polymers using simple imprints under good control

  14. Path-integral Monte Carlo simulations for electronic dynamics on molecular chains. II. Transport across impurities

    Science.gov (United States)

    Mühlbacher, Lothar; Ankerhold, Joachim

    2005-05-01

    Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path-integral Monte Carlo (PIMC) approach [L. Mühlbacher, J. Ankerhold, and C. Escher, J. Chem. Phys. 121 12696 (2004)]. The reduced electronic dynamics is studied for various bridge lengths and defect site energies. By determining intersite hopping rates from PIMC simulations up to moderate times, the relaxation process in the extreme long-time limit is captured within a sequential transfer model. The total transfer rate is extracted and shown to be enhanced for certain defect site energies. Superexchange turns out to be relevant for extreme gap energies only and then gives rise to different dynamical signatures for high- and low-lying defects. Further, it is revealed that the entire bridge compound approaches a steady state on a much shorter time scale than that related to the total transfer. This allows for a simplified description of ET along donor-bridge-acceptor systems in the long-time range.

  15. The electron transfer system of syntrophically grown Desulfovibrio vulgaris

    Energy Technology Data Exchange (ETDEWEB)

    Walker, C.B.; He, Z.; Yang, Z.K.; Ringbauer, Jr., J.A.; He, Q.; Zhou, J.; Voordouw, G.; Wall, J.D.; Arkin, A.P.; Hazen, T.C.; Stolyar, S.; Stahl, D.A.

    2009-05-01

    Interspecies hydrogen transfer between organisms producing and consuming hydrogen promotes the decomposition of organic matter in most anoxic environments. Although syntrophic couplings between hydrogen producers and consumers are a major feature of the carbon cycle, mechanisms for energy recovery at the extremely low free energies of reactions typical of these anaerobic communities have not been established. In this study, comparative transcriptional analysis of a model sulfate-reducing microbe, Desulfovibrio vulgaris Hildenborough, suggested the use of alternative electron transfer systems dependent upon growth modality. During syntrophic growth on lactate with a hydrogenotrophic methanogen, D. vulgaris up-regulated numerous genes involved in electron transfer and energy generation when compared with sulfate-limited monocultures. In particular, genes coding for the putative membrane-bound Coo hydrogenase, two periplasmic hydrogenases (Hyd and Hyn) and the well-characterized high-molecular weight cytochrome (Hmc) were among the most highly expressed and up-regulated. Additionally, a predicted operon coding for genes involved in lactate transport and oxidation exhibited up-regulation, further suggesting an alternative pathway for electrons derived from lactate oxidation during syntrophic growth. Mutations in a subset of genes coding for Coo, Hmc, Hyd and Hyn impaired or severely limited syntrophic growth but had little affect on growth via sulfate-respiration. These results demonstrate that syntrophic growth and sulfate-respiration use largely independent energy generation pathways and imply that understanding of microbial processes sustaining nutrient cycling must consider lifestyles not captured in pure culture.

  16. The Electron Transfer System of Syntrophically Grown Desulfovibrio vulgaris

    Energy Technology Data Exchange (ETDEWEB)

    PBD; ENIGMA; GTL; VIMSS; Walker, Christopher B.; He, Zhili; Yang, Zamin K.; Ringbauer Jr., Joseph A.; He, Qiang; Zhou, Jizhong; Voordouw, Gerrit; Wall, Judy D.; Arkin, Adam P.; Hazen, Terry C.; Stolyar, Sergey; Stahl, David A.

    2009-06-22

    Interspecies hydrogen transfer between organisms producing and consuming hydrogen promotes the decomposition of organic matter in most anoxic environments. Although syntrophic couplings between hydrogen producers and consumers are a major feature of the carbon cycle, mechanisms for energy recovery at the extremely low free energies of reactions typical of these anaerobic communities have not been established. In this study, comparative transcriptional analysis of a model sulfate-reducing microbe, Desulfovibrio vulgaris Hildenborough, suggested the use of alternative electron transfer systems dependent upon growth modality. During syntrophic growth on lactate with a hydrogenotrophic methanogen, D. vulgaris up-regulated numerous genes involved in electron transfer and energy generation when compared with sulfate-limited monocultures. In particular, genes coding for the putative membrane-bound Coo hydrogenase, two periplasmic hydrogenases (Hyd and Hyn) and the well-characterized high-molecular weight cytochrome (Hmc) were among the most highly expressed and up-regulated. Additionally, a predicted operon coding for genes involved in lactate transport and oxidation exhibited up-regulation, further suggesting an alternative pathway for electrons derived from lactate oxidation during syntrophic growth. Mutations in a subset of genes coding for Coo, Hmc, Hyd and Hyn impaired or severely limited syntrophic growth but had little affect on growth via sulfate-respiration. These results demonstrate that syntrophic growth and sulfate-respiration use largely independent energy generation pathways and imply that understanding of microbial processes sustaining nutrient cycling must consider lifestyles not captured in pure culture.

  17. Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity

    Directory of Open Access Journals (Sweden)

    Yajiang Hao

    2015-07-01

    Full Text Available We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.

  18. Electronic absorption spectra and nonlinear optical properties of CO2 molecular aggregates: A quantum chemical study

    Indian Academy of Sciences (India)

    Tarun K Mandal; Sudipta Dutta; Swapan K Pati

    2009-09-01

    We have investigated the structural aspects of several carbon dioxide molecular aggregates and their spectroscopic and nonlinear optical properties within the quantum chemical theory framework. We find that, although the single carbon dioxide molecule prefers to be in a linear geometry, the puckering of angles occur in oligomers because of the intermolecular interactions. The resulting dipole moments reflect in the electronic excitation spectra of the molecular assemblies. The observation of significant nonlinear optical properties suggests the potential application of the dense carbon dioxide phases in opto-electronic devices.

  19. Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity

    CERN Document Server

    Hao, Yajiang; Hanasaki, Kota; Son, Sang-Kil; Santra, Robin

    2015-01-01

    We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.

  20. Charge transport in molecular electronic junctions: Compression of the molecular tunnel barrier in the strong coupling regime

    OpenAIRE

    Sayed, Sayed Y.; Fereiro, Jerry A.; Yan, Haijun; Richard L. McCreery; Bergren, Adam Johan

    2012-01-01

    Molecular junctions are essentially modified electrodes familiar to electrochemists where the electrolyte is replaced by a conducting “contact.” It is generally hypothesized that changing molecular structure will alter system energy levels leading to a change in the transport barrier. Here, we show the conductance of seven different aromatic molecules covalently bonded to carbon implies a modest range ( 2 eV range). These results are explained by considering the effect of bonding the molecule...

  1. CERN Sells its Electronic Document Handling System

    CERN Multimedia

    2001-01-01

    The EDH team. Left to right: Derek Mathieson, Rotislav Titov, Per Gunnar Jonsson, Ivica Dobrovicova, James Purvis. Missing from the photo is Jurgen De Jonghe. In a 1 MCHF deal announced this week, the British company Transacsys bought the rights to CERN's Electronic Document Handling (EDH) system, which has revolutionised the Laboratory's administrative procedures over the last decade. Under the deal, CERN and Transacsys will collaborate on developing EDH over the coming 12 months. CERN will provide manpower and expertise and will retain the rights to use EDH, which will also be available freely to other particle physics laboratories. This development is an excellent example of the active technology transfer policy CERN is currently pursuing. The negotiations were carried out through a fruitful collaboration between AS and ETT Divisions, following the recommendations of the Technology Advisory Board, and with the help of SPL Division. EDH was born in 1991 when John Ferguson and Achille Petrilli of AS Divisi...

  2. Theory of photoinduced phase transitions in itinerant electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Yonemitsu, Kenji [Institute for Molecular Science, Graduate University for Advanced Studies, Okazaki, Aichi 444-8585 (Japan)], E-mail: kxy@ims.ac.jp; Nasu, Keiichiro [Solid State Theory Division, Institute of Materials Structure Science, KEK, Graduate University for Advanced Studies, CREST JST, Oho 1-1, Tsukuba, Ibaraki 305-0801 (Japan)], E-mail: knasu@post.kek.jp

    2008-08-15

    Theoretical progress in the research of photoinduced phase transitions is reviewed with closely related experiments. After a brief introduction of stochastic evolution in statistical systems and domino effects in localized electron systems, we treat photoinduced dynamics in itinerant-electron systems. Relevant interactions are required in the models to describe the fast and ultrafast charge-lattice-coupled dynamics after photoexcitations. First, we discuss neutral-ionic transitions in the mixed-stack charge-transfer complex, TTF-CA. When induced by intrachain charge-transfer photoexcitations, the dynamics of the ionic-to-neutral transition are characterized by a threshold behavior, while those of the neutral-to-ionic transition by an almost linear behavior. The difference originates from the different electron correlations in the neutral and ionic phases. Second, we deal with halogen-bridged metal complexes, which show metal, Mott insulator, charge-density-wave, and charge-polarization phases. The latter two phases have different broken symmetries. The charge-density-wave to charge-polarization transition is much more easily achieved than the reverse transition. This is clarified by considering microscopic charge-transfer processes. The transition from the charge-density-wave to Mott insulator phases and that from the Mott insulator to metal phases proceed much faster than those between the low-symmetry phases. Next, we discuss ultrafast, inverse spin-Peierls transitions in an organic radical crystal and alkali-TCNQ from the viewpoint of intradimer and interdimer charge-transfer excitations. Then, we study photogenerated electrons in the quantum paraelectric perovskite, SrTiO{sub 3}, which are assumed to couple differently with soft-anharmonic phonons and breathing-type high-energy phonons. The different electron-phonon couplings result in two types of polarons, a 'super-paraelectric large polaron' with a quasi-global parity violation, and an &apos

  3. Theory of photoinduced phase transitions in itinerant electron systems

    Science.gov (United States)

    Yonemitsu, Kenji; Nasu, Keiichiro

    2008-08-01

    Theoretical progress in the research of photoinduced phase transitions is reviewed with closely related experiments. After a brief introduction of stochastic evolution in statistical systems and domino effects in localized electron systems, we treat photoinduced dynamics in itinerant-electron systems. Relevant interactions are required in the models to describe the fast and ultrafast charge-lattice-coupled dynamics after photoexcitations. First, we discuss neutral-ionic transitions in the mixed-stack charge-transfer complex, TTF-CA. When induced by intrachain charge-transfer photoexcitations, the dynamics of the ionic-to-neutral transition are characterized by a threshold behavior, while those of the neutral-to-ionic transition by an almost linear behavior. The difference originates from the different electron correlations in the neutral and ionic phases. Second, we deal with halogen-bridged metal complexes, which show metal, Mott insulator, charge-density-wave, and charge-polarization phases. The latter two phases have different broken symmetries. The charge-density-wave to charge-polarization transition is much more easily achieved than the reverse transition. This is clarified by considering microscopic charge-transfer processes. The transition from the charge-density-wave to Mott insulator phases and that from the Mott insulator to metal phases proceed much faster than those between the low-symmetry phases. Next, we discuss ultrafast, inverse spin-Peierls transitions in an organic radical crystal and alkali-TCNQ from the viewpoint of intradimer and interdimer charge-transfer excitations. Then, we study photogenerated electrons in the quantum paraelectric perovskite, SrTiO 3, which are assumed to couple differently with soft-anharmonic phonons and breathing-type high-energy phonons. The different electron-phonon couplings result in two types of polarons, a “super-paraelectric large polaron” with a quasi-global parity violation, and an “off-center-type self

  4. Intense electron beams from GaAs photocathodes as a tool for molecular and atomic physics

    Energy Technology Data Exchange (ETDEWEB)

    Krantz, Claude

    2009-10-28

    We present cesium-coated GaAs photocathodes as reliable sources of intense, quasi-monoenergetic electron beams in atomic and molecular physics experiments. In long-time operation of the Electron Target of the ion storage ring TSR in Heidelberg, cold electron beams could be realised at steadily improving intensity and reliability. Minimisation of processes degrading the quantum efficiency allowed to increase the extractable current to more than 1mA at usable cathode lifetimes of 24 h or more. The benefits of the cold electron beam with respect to its application to electron cooling and electron-ion recombination experiments are discussed. Benchmark experiments demonstrate the superior cooling force and energy resolution of the photoelectron beam compared to its thermionic counterparts. The long period of operation allowed to study the long-time behaviour of the GaAs samples during multiple usage cycles at the Electron Target and repeated in-vacuum surface cleaning by atomic hydrogen exposure. An electron emission spectroscopy setup has been implemented at the photocathode preparation chamber of the Electron Target. Among others, this new facility opened the way to a novel application of GaAs (Cs) photocathodes as robust, ultraviolet-driven electron emitters. Based on this principle, a prototype of an electron gun, designed for implementation at the HITRAP setup at GSI, has been built and taken into operation successfully. (orig.)

  5. Electronic structure, molecular bonding and potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ruedenberg, K. [Ames Laboratory, IA (United States)

    1993-12-01

    By virtue of the universal validity of the generalized Born-Oppenheimer separation, potential energy surfaces (PES`) represent the central conceptual as well as quantitative entities of chemical physics and provide the basis for the understanding of most physicochemical phenomena in many diverse fields. The research in this group deals with the elucidation of general properties of PES` as well as with the quantitative determination of PES` for concrete systems, in particular pertaining to reactions involving carbon, oxygen, nitrogen and hydrogen molecules.

  6. Rate coefficients for low-energy electron dissociative attachment to molecular hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Horacek, J.; Houfek, K.; Cizek, M. [Charles University, Faculty of Mathematics and Physics, Prague (Czech Republic); Murakami, I.; Kato, T. [National Inst. for Fusion Science, Toki, Gifu (Japan)

    2003-02-01

    Calculation of rate constants for dissociative electron attachment to molecular hydrogen is reported. The calculation is based on an improved nonlocal resonance model of Cizek, Horacek and Domcke which takes fully into account the nonlocality of the resonance dynamics and uses potentials with correct asymptotic forms. The rate constants are calculated for all quantum numbers v and J of the target molecules and for electron temperature in the range 0-30000 K. (author)

  7. Rate coefficients for low-energy electron dissociative attachment to molecular hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Horacek, J.; Houfek, K.; Cizek, M. [Charles University, Faculty of Mathematics and Physics, Prague (Czech Republic); Murakami, I.; Kato, T. [National Inst. for Fusion Science, Toki, Gifu (Japan)

    2003-02-01

    Calculation of rate constants for dissociative electron attachment to molecular hydrogen is reported. The calculation is based on an improved nonlocal resonance model of Cizek, Horacek and Domcke which takes fully into account the nonlocality of the resonance dynamics and uses potentials with correct asymptotic forms. The rate constants are calculated for all quantum numbers v and J of the target molecules and for electron temperature in the range 0-30000 K. (author)

  8. Evidence for strong electron correlations in graphene molecular fragments: Theory and experiments on two-photon absorptions

    Science.gov (United States)

    Aryanpour, Karan; Roberts, Adam; Sandhu, Arvinder; Shukla, Alok; Mazumdar, Sumit

    2013-03-01

    Historically, the occurrence of the lowest two-photon state below the optical one-photon state in linear polyenes, polyacetylenes and polydiacetylenes provided the strongest evidence for strong electron correlations in these linear π-conjugated systems. We demonstrate similar behavior in several molecular fragments of graphene with D6 h symmetry, theoretically and experimentally. Theoretically, we have calculated one versus two-photon absorptions in coronene, two different hexabenzocoronenes and circumcoronene, within the Pariser-Parr-Pople π-electron Hamiltonian using high order configuration interaction. Experimentally, we have performed z-scan measurements using a white light super-continuum source on coronene and hexa-peri-hexabenzocoronene to determine frequency-dependent two-photon absorption coefficients, for comparison to the ground state absorptions. Excellent agreement between experiment and theory in our work gives strong evidence for significant electron correlations between the π-electrons in the graphene molecular fragments. We particularly benchmark high order electron-hole excitations in graphene fragments as a key element behind the agreement between theory and experiment in this work. We acknowledge NSF-CHE-1151475 grant as our funding source.

  9. An electron-accepting molecular unit exhibiting an orientational preference favorable for organic photovoltaic applications

    Energy Technology Data Exchange (ETDEWEB)

    Akaike, Kouki, E-mail: kakaike@physik.hu-berlin.de [RIKEN Advanced Science Institute, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Ando, Shinji; Enozawa, Hideo [RIKEN Advanced Science Institute, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Kosaka, Atsuko; Kajitani, Takashi [RIKEN Advanced Science Institute, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Chemical Resources Laboratory, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama, Kanagawa 226-8503 (Japan); Fukushima, Takanori, E-mail: fukushima@res.titech.ac.jp [RIKEN Advanced Science Institute, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Chemical Resources Laboratory, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama, Kanagawa 226-8503 (Japan)

    2015-05-29

    Control of molecular orientation of organic semiconductor is essential for efficient light absorption and charge-carrier transport in organic optoelectronic devices. We synthesized compound 1 as a fundamental electron-accepting building block for the design of n-type semiconductors and conducting polymers. We found that this molecule, upon evaporation onto a substrate such as SiO{sub 2} and electron-donor films, spontaneously assembles with a face-on orientation relative to the substrate surface. This orientation is favorable for thin-film organic photovoltaics. Despite relatively small π-conjugation, 1 showed strong absorption in visible-light region and an appropriate lowest unoccupied molecular orbital energy for electron transfer with electron donors including copper phthalocyanine and poly(3-hexylthiophene). Accordingly, thin-film devices, fabricated using 1 and electron donors, exhibited a clear photovoltaic response. This suggests that compound 1 provides a promising building block for the development of active materials in organic photovoltaics. - Highlights: • An electron acceptor (1) featuring an indacenetetraone core was designed. • Acceptor 1 exhibits strong electronic absorption in visible-light region. • Acceptor 1 spontaneously adopts face-on orientation on SiO{sub 2} and organic substrates. • Thin film of 1 shows an n-type semiconducting property. • Electron donor/1 bilayer films display a clear photovoltaic response.

  10. Parallel data acquisition system for electron momentum spectrometer

    CERN Document Server

    Pang, W N

    1999-01-01

    A parallel data acquisition system has been developed for the study of electron impact ionization of atoms and molecules. The system has a large data storage capacity providing good experimental resolution and system flexibility. The system is used to collect and analyze data from electron momentum spectroscopy experiment. Results from electron momentum spectroscopy experiments on C sub 4 H sub 1 sub 0 molecules, at an incident energy of 1200 eV, are presented to demonstrate the performance of the system. (author)

  11. Variational grand-canonical electronic structure method for open systems.

    Science.gov (United States)

    Jacobi, Shlomit; Baer, Roi

    2005-07-22

    An ab initio method is developed for variational grand-canonical molecular electronic structure of open systems based on the Gibbs-Peierls-Boguliobov inequality. We describe the theory and a practical method for performing the calculations within standard quantum chemistry codes using Gaussian basis sets. The computational effort scales similarly to the ground-state Hartree-Fock method. The quality of the approximation is studied on a hydrogen molecule by comparing to the exact Gibbs free energy, computed using full configuration-interaction calculations. We find the approximation quite accurate, with errors similar to those of the Hartree-Fock method for ground-state (zero-temperature) calculations. A further demonstration is given of the temperature effects on the bending potential curve for water. Some future directions and applications of the method are discussed. Several appendices give the mathematical and algorithmic details of the method.

  12. Electrostatic discharge and field effects of electronics systems

    Science.gov (United States)

    Dicks, L. R.; Morin, G.

    1988-04-01

    The effects of static electricity on modern electronics are discussed, as well as a comprehensive approach to electrostatic discharge (ESD) protection measures in all phases of the life cycle of an electronic system. Static electricity has become a potential source of damage to electronic systems used in most applications, including aircraft, ground and shipboard installations.

  13. One nanosecond pulsed electron gun systems

    Energy Technology Data Exchange (ETDEWEB)

    Koontz, R.F.

    1979-02-01

    At SLAC there has been a continuous need for the injection of very short bunches of electrons into the accelerator. Several time-of-flight experiments have used bursts of short pulses during a normal 1.6 micro-second rf acceleration period. Single bunch beam loading experiments made use of a short pulse injection system which included high power transverse beam chopping equipment. Until the equipment described in this paper came on line, the basic grid-controlled gun pulse was limited to a rise time of 7 nanoseconds and a pulse width of 10 nanoseconds. The system described here has a grid-controlled rise time of less than 500 pico-seconds, and a minimum pulse width of less than 1 nanosecond. Pulse burst repetition rate has been demonstrated above 20 MHz during a 1.6 microsecond rf accelerating period. The order-of-magnitude increase in gun grid switching speed comes from a new gun design which minimizes lead inductance and stray capacitance, and also increases gun grid transconductance. These gun improvements coupled with a newly designed fast pulser mounted directly within the gun envelope make possible subnanosecond pulsing of the gun.

  14. Recent Advances in Photoinduced Electron Transfer Processes of Fullerene-Based Molecular Assemblies and Nanocomposites

    Directory of Open Access Journals (Sweden)

    Osamu Ito

    2012-05-01

    Full Text Available Photosensitized electron-transfer processes of fullerenes hybridized with electron donating or other electron accepting molecules have been surveyed in this review on the basis of the recent results reported mainly from our laboratories. Fullerenes act as photo-sensitizing electron acceptors with respect to a wide variety of electron donors; in addition, fullerenes in the ground state also act as good electron acceptors in the presence of light-absorbing electron donors such as porphyrins. With single-wall carbon nanotubes (SWCNTs, the photoexcited fullerenes act as electron acceptor. In the case of triple fullerene/porphyrin/SWCNT architectures, the photoexcited porphyrins act as electron donors toward the fullerene and SWCNT. These mechanisms are rationalized with the molecular orbital considerations performed for these huge supramolecules. For the confirmation of the electron transfer processes, transient absorption methods have been used, in addition to time-resolved fluorescence spectral measurements. The kinetic data obtained in solution are found to be quite useful to predict the efficiencies of photovoltaic cells.

  15. Computer modeling of properties of complex molecular systems

    Energy Technology Data Exchange (ETDEWEB)

    Kulkova, E.Yu. [Moscow State University of Technology “STANKIN”, Vadkovsky per., 1, Moscow 101472 (Russian Federation); Khrenova, M.G.; Polyakov, I.V. [Lomonosov Moscow State University, Chemistry Department, Leninskie Gory 1/3, Moscow 119991 (Russian Federation); Nemukhin, A.V. [Lomonosov Moscow State University, Chemistry Department, Leninskie Gory 1/3, Moscow 119991 (Russian Federation); N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Kosygina 4, Moscow 119334 (Russian Federation)

    2015-03-10

    Large molecular aggregates present important examples of strongly nonhomogeneous systems. We apply combined quantum mechanics / molecular mechanics approaches that assume treatment of a part of the system by quantum-based methods and the rest of the system with conventional force fields. Herein we illustrate these computational approaches by two different examples: (1) large-scale molecular systems mimicking natural photosynthetic centers, and (2) components of prospective solar cells containing titan dioxide and organic dye molecules. We demonstrate that modern computational tools are capable to predict structures and spectra of such complex molecular aggregates.

  16. Duke Electronic Mail Post Office A Practical Mail Linking System*

    Science.gov (United States)

    Dryfoos, James D.; Hammond, William E.; Spero, Laurence A.; Rabold, Jean S.; Straube, Mark J.; Stead, William W.

    1988-01-01

    This paper describes a system designed to integrate the many different electronic mail systems in use throughout Duke University. The Duke Electronic Mail Post Office project is part of Duke University Medical Center's model for Achieving an Integrated Academic Information Management System (IAIMS). Main features of the systems, problems encountered during implementation, and future directions are presented and discussed.

  17. Power electronic converters and systems frontiers and applications

    CERN Document Server

    Trzynadlowski, Andrzej M

    2016-01-01

    Power electronics is a branch of electrical engineering dealing with conversion and control of electric power using semiconductor power switches. This book provides an overview of modern power electronic converters and systems, and their applications.

  18. Full two-electron calculations of antiproton collisions with molecular hydrogen

    DEFF Research Database (Denmark)

    Lühr, Armin Christian; Saenz, Alejandro

    2010-01-01

    Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energies from 1 keV to 6.5 MeV. A nonperturbative time-dependent close-coupling method is applied to fully treat the correlated dynamics of the electrons....

  19. Ab initio transport calculations of molecular wires with electron-phonon couplings

    Science.gov (United States)

    Hirose, Kenji; Kobayashi, Nobuhiko

    2009-03-01

    Understanding of electron transport through nanostructures becomes important with the advancement of fabrication process to construct atomic-scale devices. Due to the drastic change of transport properties by contact conditions to electrodes in local electric fields, first-principles calculation approaches are indispensable to understand and characterize the transport properties of nanometer-scale molecular devices. Here we study the transport properties of molecular wires between metallic electrodes, especially focusing on the effects of contacts to electrodes and of the electron-phonon interactions. We use an ab initio calculation method based on the scattering waves, which are obtained by the recursion-transfer-matrix (RTM) method, combined with non-equilibrium Green's function (NEGF) method including the electron-phonon scatterings. We find that conductance shows exponential behaviors as a function of the length of molecular wires due to tunneling process determined by the HOMO-LUMO energy gap. From the voltage drop behaviors inside the molecular wires, we show that the contact resistances are dominant source for the bias drop and thus are related to local heating. We will present the electron-phonon coupling effects at contact on the inelastic scattering and discuss on the local heating and local temperature, comparing them with those of metallic atomic wires.

  20. Electronic and Redox Properties of Stacked-Ring Silicon Phthalocyanines from Molecular Orbital Theory.

    Science.gov (United States)

    1984-10-19

    a molecular orbital approximation to the electron delocalization energy.1 8 The ASED theory is derived from the Hellmann- Feynman formula for...34 . . 4.•" " ., .7% . r .- - - . , .-. - . . _ .-.- :.- .- . v ._ . _ . " - . ’ " _ _ 12. Wheeler , B. L.; Nagasubramanian, G.; Bard, A. J

  1. Interface Engineering for Organic Electronics; Manufacturing of Hybrid Inorganic-Organic Molecular Crystal Devices

    NARCIS (Netherlands)

    de Veen, P.J.

    2011-01-01

    Organic semiconductors are at the basis of Organic Electronics. Objective of this dissertation is “to fabricate high-quality organic molecular single-crystal devices”, to explore the intrinsic properties of organic semiconductors. To achieve this, the in situ fabrication of complete field-effect

  2. Influence of the electron-phonon iinteraction on phonon heat conduction in a molecular nanowire

    Directory of Open Access Journals (Sweden)

    Galović Slobodanka P.

    2006-01-01

    Full Text Available A model for phonon heat conduction in a molecular nanowire is developed. The calculation takes into account modification of the acoustic phonon dispersion relation due to the electron-phonon interaction. The results obtained are compared with models based upon a simpler, Callaway formula.

  3. Different mechanisms for hole and electron transfer along identical molecular bridges: the importance of the initial state delocalization.

    Science.gov (United States)

    Gorczak, Natalie; Tarkuç, Simge; Renaud, Nicolas; Houtepen, Arjan J; Eelkema, Rienk; Siebbeles, Laurens D A; Grozema, Ferdinand C

    2014-06-05

    We report measurements of hole and electron transfer along identical oligo-p-phenylene molecular bridges of increasing length. Although the injection barriers for hole and electron transfer are similar, we observed striking differences in the distance dependence and absolute magnitude of the rates of these two processes. Electron transfer is characterized by an almost distance-independent, fast charge-transfer rate. Hole transfer presents a much slower rate that decreases significantly with the length of the bridge. Time-dependent density functional calculations show that the observed differences can be explained by the delocalization of the respective initial excitation. The evaluation of the initial state is therefore essential when comparing charge-transfer rates between different donor-bridge-acceptor systems.

  4. Relation between molecular electronic structure and nuclear spin-induced circular dichroism

    DEFF Research Database (Denmark)

    Štěpánek, Petr; Coriani, Sonia; Sundholm, Dage

    2017-01-01

    The recently theoretically described nuclear spin-induced circular dichroism (NSCD) is a promising method for the optical detection of nuclear magnetization. NSCD involves both optical excitations of the molecule and hyperfine interactions and, thus, it offers a means to realize a spectroscopy...... with spatially localized, high-resolution information. To survey the factors relating the molecular and electronic structure to the NSCD signal, we theoretically investigate NSCD of twenty structures of the four most common nucleic acid bases (adenine, guanine, thymine, cytosine). The NSCD signal correlates...... with the spatial distribution of the excited states and couplings between them, reflecting changes in molecular structure and conformation. This constitutes a marked difference to the nuclear magnetic resonance (NMR) chemical shift, which only reflects the local molecular structure in the ground electronic state...

  5. Correlative super-resolution fluorescence and electron microscopy of the nuclear pore complex with molecular resolution.

    Science.gov (United States)

    Löschberger, Anna; Franke, Christian; Krohne, Georg; van de Linde, Sebastian; Sauer, Markus

    2014-10-15

    Here, we combine super-resolution fluorescence localization microscopy with scanning electron microscopy to map the position of proteins of nuclear pore complexes in isolated Xenopus laevis oocyte nuclear envelopes with molecular resolution in both imaging modes. We use the periodic molecular structure of the nuclear pore complex to superimpose direct stochastic optical reconstruction microscopy images with a precision of <20 nm on electron micrographs. The correlative images demonstrate quantitative molecular labeling and localization of nuclear pore complex proteins by standard immunocytochemistry with primary and secondary antibodies and reveal that the nuclear pore complex is composed of eight gp210 (also known as NUP210) protein homodimers. In addition, we find subpopulations of nuclear pore complexes with ninefold symmetry, which are found occasionally among the more typical eightfold symmetrical structures.

  6. Protonation effects on electron transport through diblock molecular junctions:A theoretical study

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Diblock oligomers are widely used in molecular electronics. Based on fully self-consistent nonequilib-rium Green’s function method and density functional theory, we study the electron transport properties of the molecular junction with a dipyrimidinyl-diphenyl (PMPH) diblock molecule sandwiched between two gold electrodes. Effects of different kinds of molecule-electrode anchoring geometry and protona-tion of the PMPH molecule are studied. Protonation leads to both conductance and rectification en-hancements. However, the experimentally observed rectifying direction inversion is not found in our calculation. The preferential current direction is always from the pyrimidinyl to the phenyl side. Our calculations indicate that the protonation of the molecular wire is not the only reason of the rectification inversion.

  7. Secondary electron emission from Au by medium energy atomic and molecular ions

    CERN Document Server

    Itoh, A; Obata, F; Hamamoto, Y; Yogo, A

    2002-01-01

    Number distributions of secondary electrons emitted from a Au metal surface have been measured for atomic and molecular ions of H sup + , He sup + , C sup + , N sup + , O sup + , H sup + sub 2 , H sup + sub 3 , HeH sup + , CO sup + and O sup + sub 2 in the energy range 0.3-2.0 MeV. The emission statistics obtained are described fairly well by a Polya function. The Polya parameter b, determining the distribution shape, is found to decrease monotonously with increasing emission yield gamma, revealing a surprising relationship of b gamma approx 1 over the different projectile species and impact energies. This finding supports certainly the electron cascading model. Also we find a strong negative molecular effect for heavier molecular ions, showing a significant reduction of gamma compared to the estimated values using constituent atomic projectile data.

  8. Ultrafast Electron Transfer at Organic Semiconductor Interfaces: Importance of Molecular Orientation

    KAUST Repository

    Ayzner, Alexander L.

    2015-01-02

    © 2014 American Chemical Society. Much is known about the rate of photoexcited charge generation in at organic donor/acceptor (D/A) heterojunctions overaged over all relative arrangements. However, there has been very little experimental work investigating how the photoexcited electron transfer (ET) rate depends on the precise relative molecular orientation between D and A in thin solid films. This is the question that we address in this work. We find that the ET rate depends strongly on the relative molecular arrangement: The interface where the model donor compound copper phthalocyanine is oriented face-on with respect to the fullerene C60 acceptor yields a rate that is approximately 4 times faster than that of the edge-on oriented interface. Our results suggest that the D/A electronic coupling is significantly enhanced in the face-on case, which agrees well with theoretical predictions, underscoring the importance of controlling the relative interfacial molecular orientation.

  9. Carbon Nanotube Based Molecular Electronics and Motors: A View from Classical and Quantum Dynamics Simulations

    Science.gov (United States)

    Srivastava, Deepak; Saini, Subhash (Technical Monitor)

    1998-01-01

    The tubular forms of fullerenes popularly known as carbon nanotubes are experimentally produced as single-, multiwall, and rope configurations. The nanotubes and nanoropes have shown to exhibit unusual mechanical and electronic properties. The single wall nanotubes exhibit both semiconducting and metallic behavior. In short undefected lengths they are the known strongest fibers which are unbreakable even when bent in half. Grown in ropes their tensile strength is approximately 100 times greater than steel at only one sixth the weight. Employing large scale classical and quantum molecular dynamics simulations we will explore the use of carbon nanotubes and carbon nanotube junctions in 2-, 3-, and 4-point molecular electronic device components, dynamic strength characterization for compressive, bending and torsional strains, and chemical functionalization for possible use in a nanoscale molecular motor. The above is an unclassified material produced for non-competitive basic research in the nanotechnology area.

  10. Electronic Structure of Pi Systems: Part III--Applications in Spectroscopy and Chemical Reactivity.

    Science.gov (United States)

    Fox, Marye Anne; Matsen, F. A.

    1985-01-01

    Shows that electronic structure diagrams make more accurate predictions of spectral properties and chemical reactivity for simple pi systems than do either Huckel molecular orbital or valence bond theory alone. Topics addressed include absorption and photoelectron spectra, spin density distribution in radicals, and several problems regarding…

  11. Photoelectron and electron momentum spectroscopy of tetrahydrofuran from a molecular dynamical perspective.

    Science.gov (United States)

    Shojaei, S H Reza; Morini, Filippo; Deleuze, Michael S

    2013-03-07

    The results of experimental studies of the valence electronic structure of tetrahydrofuran employing He I photoelectron spectroscopy as well as Electron Momentum Spectroscopy (EMS) have been reinterpreted on the basis of Molecular Dynamical simulations employing the classical MM3 force field and large-scale quantum mechanical simulations employing Born-Oppenheimer Molecular Dynamics in conjunction with the dispersion corrected ωB97XD exchange-correlation functional. Analysis of the produced atomic trajectories demonstrates the importance of thermal deviations from the lowest energy path for pseudorotation, in the form of considerable variations of the ring-puckering amplitude. These deviations are found to have a significant influence on several outer-valence electron momentum distributions, as well as on the He I photoelectron spectrum.

  12. Measuring the Density of a Molecular Cluster Injector via Visible Emission from an Electron Beam

    Energy Technology Data Exchange (ETDEWEB)

    Lundberg, D. P.; Kaita, R.; Majeski, R. M.; Stotler, D. P.

    2010-06-28

    A method to measure the density distribution of a dense hydrogen gas jet is pre- sented. A Mach 5.5 nozzle is cooled to 80K to form a flow capable of molecular cluster formation. A 250V, 10mA electron beam collides with the jet and produces Hα emission that is viewed by a fast camera. The high density of the jet, several 1016cm-3, results in substantial electron depletion, which attenuates the Hα emission. The attenuated emission measurement, combined with a simplified electron-molecule collision model, allows us to determine the molecular density profile via a simple iterative calculation.

  13. Efficient electronic coupling and improved stability with dithiocarbamate-based molecular junctions

    Science.gov (United States)

    von Wrochem, Florian; Gao, Deqing; Scholz, Frank; Nothofer, Heinz-Georg; Nelles, Gabriele; Wessels, Jurina M.

    2010-08-01

    Molecular electronic devices require stable and highly conductive contacts between the metal electrodes and molecules. Thiols and amines are widely used to attach molecules to metals, but they form poor electrical contacts and lack the robustness required for device applications. Here, we demonstrate that dithiocarbamates provide superior electrical contact and thermal stability when compared to thiols on metals. Ultraviolet photoelectron spectroscopy and density functional theory show the presence of electronic states at 0.6 eV below the Fermi level of Au, which effectively reduce the charge injection barrier across the metal-molecule interface. Charge transport measurements across oligophenylene monolayers reveal that the conductance of terphenyl-dithiocarbamate junctions is two orders of magnitude higher than that of terphenyl-thiolate junctions. The stability and low contact resistance of dithiocarbamate-based molecular junctions represent a significant step towards the development of robust, organic-based electronic circuits.

  14. Benchmark values for molecular two-electron integrals arising from the Dirac equation

    Science.gov (United States)

    Baǧcı, A.; Hoggan, P. E.

    2015-02-01

    The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab initio calculations on molecules are evaluated. Compact, arbitrarily accurate expressions are obtained. They are expressed through molecular auxiliary functions and evaluated with the numerical Global-adaptive method for arbitrary values of parameters in the noninteger Slater-type orbitals. Highly accurate benchmark values are presented for these integrals. The convergence properties of new molecular auxiliary functions are investigated. The comparison for two-center two-electron integrals is made with results obtained from single center expansions by translation of the wave function to a single center with integer principal quantum numbers and results obtained from the Cuba numerical integration algorithm, respectively. The procedures discussed in this work are capable of yielding highly accurate two-center two-electron integrals for all ranges of orbital parameters.

  15. Benchmark values for molecular two-electron integrals arising from the Dirac equation.

    Science.gov (United States)

    Bağcı, A; Hoggan, P E

    2015-02-01

    The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab initio calculations on molecules are evaluated. Compact, arbitrarily accurate expressions are obtained. They are expressed through molecular auxiliary functions and evaluated with the numerical Global-adaptive method for arbitrary values of parameters in the noninteger Slater-type orbitals. Highly accurate benchmark values are presented for these integrals. The convergence properties of new molecular auxiliary functions are investigated. The comparison for two-center two-electron integrals is made with results obtained from single center expansions by translation of the wave function to a single center with integer principal quantum numbers and results obtained from the Cuba numerical integration algorithm, respectively. The procedures discussed in this work are capable of yielding highly accurate two-center two-electron integrals for all ranges of orbital parameters.

  16. Electronic Resource Management System. Vernetzung von Lizenzinformationen

    Directory of Open Access Journals (Sweden)

    Michaela Selbach

    2014-12-01

    collections efficiently. Not only libraries, but also the negotiators of Alliance and National Licences need a software application which helps them to handle these complex licences efficiently. The project presented in this paper aims at developing a national Electronic Resource Management System (ERMS. It is funded by the German Research Foundation/Deutsche Forschungsgemeinschaft (DFG. The project partners are the North Rhine-Westphalian Library Service Centre (hbz, the University Library Johann Christian Senckenberg Frankfurt, the Head Office of the Gemeinsamer Bibliotheksverbund (GBV and the Freiburg University Library. The projected ERMS  will provide a software system with a central knowledge base which supports a unified overview of licence data with a local, regional and national scope. In the current state of development, the focus is on data and function modelling and on designing concepts for rights management, cooperative data management, implementation of interface standards and the intended services such as statistical analyses.

  17. Development of High Power Electron Beam Measuring and Analyzing System for Microwave Vacuum Electron Devices

    Science.gov (United States)

    Ruan, C. J.; Wu, X. L.; Li, Q. S.; Li, C. S.

    The measurement and analysis of high power electron beam during its formation and transmission are the basic scientific problems and key techniques for the development of high performance microwave vacuum electron devices, which are widely used in the fields of military weapon, microwave system and scientific instruments. In this paper, the dynamic parameters measurement and analysis system being built in Institute of Electronics, Chinese Academy of Sciences (IECAS) recently are introduced. The instrument are designed to determine the cross-section, the current density, and the energy resolution of the high power electron beam during its formation and transmission process, which are available both for the electron gun and the electron optics system respectively. Then the three dimension trajectory images of the electron beam can be rebuilt and display with computer controlled data acquisition and processing system easily. Thus, much more complicated structures are considered and solved completely to achieve its detection and analysis, such as big chamber with 10-6 Pa high vacuum system, the controlled detector movement system in axis direction with distance of 600 mm inside the vacuum chamber, the electron beam energy analysis system with high resolution of 0.5%, and the electron beam cross-section and density detector using the YAG: Ce crystal and CCD imaging system et al. At present, the key parts of the instrument have been finished, the cross-section experiment of the electron beam have been performed successfully. Hereafter, the instrument will be used to measure and analyze the electron beam with the electron gun and electron optics system for the single beam and multiple beam klystron, gyrotron, sheet beam device, and traveling wave tube etc. thoroughly.

  18. Beyond frontier molecular orbital theory: a systematic electron transfer model (ETM) for polar bimolecular organic reactions.

    Science.gov (United States)

    Cahill, Katharine J; Johnson, Richard P

    2013-03-01

    Polar bimolecular reactions often begin as charge-transfer complexes and may proceed with a high degree of electron transfer character. Frontier molecular orbital (FMO) theory is predicated in part on this concept. We have developed an electron transfer model (ETM) in which we systematically transfer one electron between reactants and then use density functional methods to model the resultant radical or radical ion intermediates. Sites of higher reactivity are revealed by a composite spin density map (SDM) of odd electron character on the electron density surface, assuming that a new two-electron bond would occur preferentially at these sites. ETM correctly predicts regio- and stereoselectivity for a broad array of reactions, including Diels-Alder, dipolar and ketene cycloadditions, Birch reduction, many types of nucleophilic additions, and electrophilic addition to aromatic rings and polyenes. Conformational analysis of radical ions is often necessary to predict reaction stereochemistry. The electronic and geometric changes due to one-electron oxidation or reduction parallel the reaction coordinate for electrophilic or nucleophilic addition, respectively. The effect is more dramatic for one-electron reduction.

  19. Advanced Photonic and Electronic Systems WILGA 2010

    CERN Document Server

    Romaniuk, R S

    2010-01-01

    SPIE – PSP WILGA Symposium gathers two times a year in January and in May new adepts of advanced photonic and electronic systems. The event is oriented on components and applications. WILGA Symposium on Photonics and Web Engineering is well known on the web for its devotion to “young research” promotion under the eminent sponsorship of international engineering associations like SPIE and IEEE and their Poland Sections or Counterparts. WILGA is supported by the most important national professional organizations like KEiT PAN and PSP-Photonics Society of Poland. The Symposium is organized since 1998 twice a year. It has gathered over 4000 young researchers and published over 2000 papers mainly internationally, including more than 900 in 10 published so far volumes of Proc. SPIE. This paper is a digest of WILGA Symposium Series and WILGA 2010 summary. Introductory part treats WILGA Photonics Applications characteristics over the period 1998-2010. Following part presents a short report on the XXVth and XXVI...

  20. Multifunctionalized cantilever systems for electronic nose applications.

    Science.gov (United States)

    Yoo, Yong Kyoung; Chae, Myung-Sic; Kang, Ji Yoon; Kim, Tae Song; Hwang, Kyo Seon; Lee, Jeong Hoon

    2012-10-02

    Multiple target detection using a cantilever is essential for biosensor, chemical sensor, and electronic nose systems. We report a novel microcantilever array chip that includes four microreaction chambers in a chip, which consequently contains four different functionalized surfaces for multitarget detection. For model tests, we designed microcantilever chips and demonstrated the ability of binding of 2,4-dinitrotoluene (DNT) targets onto four different surfaces. We used peptide receptors that are known to have highly selective binding. By simply using four microreaction chambers, we immobilized DNT specific peptide (HPNFSKYILHQRC; SP), DNT nonspecific peptide (TSMLLMSPKHQAC; NSP), and self-assembled monolayer (SAM) as well as a bare cantilever. After flowing DNT gases through the cantilever chip, we could monitor the four different binding signals simultaneously. The shifts in NSP provided information as a negative control because it contained information of temperature fluctuations and mechanical vibration from gas flow. By utilizing the differential signal of the SP and NSP, we acquired 7.5 Hz in resonant responses that corresponds with 160 part per billion (ppb) DNT concentration, showing the exact binding response by eliminating the inevitable thermal noise, vibration noise, as well as humidity effects on the peptide surface.

  1. Dynamic screening and electron electron scattering in low-dimensional metallic systems

    Science.gov (United States)

    Silkin, V. M.; Quijada, M.; Muiño, R. Díez; Chulkov, E. V.; Echenique, P. M.

    2007-09-01

    The modification of dynamic screening in the electron-electron interaction in systems with reduced dimensionality and tunable one-particle electronic structure is studied. Two examples of such systems are considered, namely, the adsorbate-induced quantum well states at the Na adlayer covered Cu(1 1 1) surface, and metal clusters of sizes up to few nanometers. The dependence of the electron-electron decay rates on the Na coverage in the former case and on the cluster size in the latter is investigated. The role played by the dynamical screened interaction in such processes is addressed as well.

  2. Power electronic converter systems for direct drive renewable energy applications

    DEFF Research Database (Denmark)

    Chen, Zhe

    2013-01-01

    This chapter presents power electronic conversion systems for wind and marine energy generation applications, in particular, direct drive generator energy conversion systems. Various topologies are presented and system design optimization and reliability are briefly discussed....

  3. Electron stimulated molecular desorption of a non-evaporable Zr-V-Fe alloy getter at room temperature

    CERN Document Server

    Le Pimpec, Frederic; Laurent, Jean Michel

    2002-01-01

    Electron stimulated molecular desorption (ESD) from a non-evaporable getters (NEG) St 707 registered trademark (SAES Getters trademark ) sample after conditioning and after saturation with isotopic carbon monoxide (cf. nomenclature in Handbook of Chemistry and Physics, CRC Press, 1994), **1**3C**1**8O, has been studied on a laboratory setup. Measurements were performed using an electron beam of 300 eV kinetic energy, with an average electron intensity of 1.6 multiplied by 10**1**5 electrons s**-**1. The electrons were impinging on the 15 cm **2 target surface at perpendicular incidence. It is found that the desorption yields eta (molecules/electron) of the characteristic gases in an UHV system (hydrogen, methane, water, carbon monoxide, carbon dioxide) for a fully activated NEG as well as for a NEG fully saturated with **1**3C**1**8O are lower than for OFHC copper baked at 120 degree C. A small fraction only of the gas which is required to saturate the getter surface can be re-desorbed and thus appears to be ...

  4. Implementing CORAL: An Electronic Resource Management System

    Science.gov (United States)

    Whitfield, Sharon

    2011-01-01

    A 2010 electronic resource management survey conducted by Maria Collins of North Carolina State University and Jill E. Grogg of University of Alabama Libraries found that the top six electronic resources management priorities included workflow management, communications management, license management, statistics management, administrative…

  5. Implementing CORAL: An Electronic Resource Management System

    Science.gov (United States)

    Whitfield, Sharon

    2011-01-01

    A 2010 electronic resource management survey conducted by Maria Collins of North Carolina State University and Jill E. Grogg of University of Alabama Libraries found that the top six electronic resources management priorities included workflow management, communications management, license management, statistics management, administrative…

  6. VUV diagnostic of electron impact processes in low temperature molecular hydrogen plasma

    CERN Document Server

    Komppula, J

    2015-01-01

    Novel methods for diagnostics of molecular hydrogen plasma processes, such as ionization, production of high vibrational levels, dissociation of molecules via excitation to singlet and triplet states and production of metastable states, are presented for molecular hydrogen plasmas in corona equilibrium. The methods are based on comparison of rate coefficients of plasma processes and optical emission spectroscopy of lowest singlet and triplet transitions, i.e. Lyman-band ($B^1\\Sigma^+_u \\rightarrow X^1\\Sigma^+_g$) and molecular continuum ($a^3\\Sigma^+_g \\rightarrow b^3\\Sigma^+_u$), of the hydrogen molecule in VUV wavelength range. Comparison of rate coefficients of spin-allowed and/or spin-forbidden excitations reduces the uncertainty caused by the non-equilibrium distributions of electron energy and molecular vibrational level, which are typically known poorly in plasma sources. The described methods are applied to estimate the rates of various plasma processes in a filament arc discharge.

  7. Atomic spectral-product representations of molecular electronic structure: metric matrices and atomic-product composition of molecular eigenfunctions.

    Science.gov (United States)

    Ben-Nun, M; Mills, J D; Hinde, R J; Winstead, C L; Boatz, J A; Gallup, G A; Langhoff, P W

    2009-07-02

    Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing the many-electron eigenstates of constituent atoms in spectral-product forms. The approach provides a universal atomic-product description of the electronic structure of matter as an alternative to more commonly employed valence-bond- or molecular-orbital-based representations. The Hamiltonian matrix in this representation is seen to comprise a sum over atomic energies and a pairwise sum over Coulombic interaction terms that depend only on the separations of the individual atomic pairs. Overall electron antisymmetry can be enforced by unitary transformation when appropriate, rather than as a possibly encumbering or unnecessary global constraint. The matrix representative of the antisymmetrizer in the spectral-product basis, which is equivalent to the metric matrix of the corresponding explicitly antisymmetric basis, provides the required transformation to antisymmetric or linearly independent states after Hamiltonian evaluation. Particular attention is focused in the present report on properties of the metric matrix and on the atomic-product compositions of molecular eigenstates as described in the spectral-product representations. Illustrative calculations are reported for simple but prototypically important diatomic (H(2), CH) and triatomic (H(3), CH(2)) molecules employing algorithms and computer codes devised recently for this purpose. This particular implementation of the approach combines Slater-orbital-based one- and two-electron integral evaluations, valence-bond constructions of standard tableau functions and matrices, and transformations to atomic eigenstate-product representations. The calculated metric matrices and corresponding potential energy surfaces obtained in this way elucidate a number of aspects of the spectral-product development, including the nature of closure in the representation, the general redundancy or

  8. Molecular communications and nanonetworks from nature to practical systems

    CERN Document Server

    Atakan, Barış

    2014-01-01

    In this book, the concepts of molecular communications and nanonetworks are introduced. Throughout the book, the existing molecular communication paradigms are categorized into two main groups. The first group includes the Passive Molecular Communication (PMC) paradigms in which molecules freely diffuse to transfer information from a transmitter to a receiver. The second group includes the Active Molecular Communication (AMC) paradigms in which molecules are carried or guided by some mediators such as molecular motors, gap junction channels and bacteria. In the book, after briefly discussing why molecular communication is needed for the sophisticated nano and biotechnology applications, the existing molecular communication systems are first presented. Then, the principles of diffusion phenomena and molecular reception with absorbers and the ligand-receptor binding mechanism are introduced. Based on these principles, the communication theories and techniques are given for the PMC. Then, the physical dynamics o...

  9. Co-Assignment of the Molecular Vibrational Frequencies in Different Electronic States

    Science.gov (United States)

    Panchenko, Yurii; Abramenkov, Alexander

    2016-06-01

    Ultrafast electron diffraction experimental data for the structural parameters of molecules in excited electronic states are comparatively uncommon, hence these parameters are largely unknown. However, because differences between the molecular geometries of excited and ground electronic states cause differences in their experimental vibrational spectra it is important to establish a correspondence between the molecular vibrational frequencies in the ground state and those of the excited state of interest. The correct co-assignment of the experimental vibrational frequencies between two different electronic states of a molecule may be determined by the analog of the Duschinsky matrix D. This matrix D is defined as D = (LI)-1LII where LI and LII are the matrices of the vibrational modes of the two states of the molecule under investigation. They are obtained by solving the vibrational problems in the I and II electronic states, respectively. Choosing the dominant elements in columns of the D matrix and permuting these columns to arrange these elements along the diagonal of the transformed matrix Dast makes it possible to establish the correct co-assignment of the calculated frequencies in the two electronic states. The rows of Dast are for the vibrations in the I electronic state, whereas the columns are for vibrations in the II electronic state. The results obtained may be tested by analogous calculations of Dast for isotopologues. The feasibility of co-assignments of the vibrational frequencies in the ground and T_1 and S_1 excited electronic states are demonstrated for trans-C_2O_2F_2. The analogs of the Duschinsky matrix Dast were used to juxtapose the vibrational frequencies of this molecule calculated at the CASPT2/cc-pVTZ level in the S_0, T_1 and S_1 states. F. Duschinsky, Acta Physicochim. URSS, 7(4), 551-566 (1937). Yu. N. Panchenko, Vibrational spectroscopy, 68, 236-240 (2013).

  10. NASA Electronic Library System (NELS): The system impact of security

    Science.gov (United States)

    Mcgregor, Terry L.

    1993-01-01

    This paper discusses security issues as they relate to the NASA Electronic Library System which is currently in use as the repository system for AdaNET System Version 3 (ASV3) being operated by MountainNET, Inc. NELS was originally designed to provide for public, development, and secure collections and objects. The secure feature for collections and objects was deferred in the initial system for implementation at a later date. The NELS system is now 9 months old and many lessons have been learned about the use and maintenance of library systems. MountainNET has 9 months of experience in operating the system and gathering feedback from the ASV3 user community. The user community has expressed an interest in seeing security features implemented in the current system. The time has come to take another look at the whole issue of security for the NELS system. Two requirements involving security have been put forth by MountainNET for the ASV3 system. The first is to incorporate at the collection level a security scheme to allow restricted access to collections. This should be invisible to end users and be controlled by librarians. The second is to allow inclusion of applications which can be executed only by a controlled group of users; for example, an application which can be executed by librarians only. The requirements provide a broad framework in which to work. These requirements raise more questions than answers. To explore the impact of these requirements a top down approach will be used.

  11. Controlled cooling of an electronic system for reduced energy consumption

    Science.gov (United States)

    David, Milnes P.; Iyengar, Madhusudan K.; Schmidt, Roger R.

    2016-08-09

    Energy efficient control of a cooling system cooling an electronic system is provided. The control includes automatically determining at least one adjusted control setting for at least one adjustable cooling component of a cooling system cooling the electronic system. The automatically determining is based, at least in part, on power being consumed by the cooling system and temperature of a heat sink to which heat extracted by the cooling system is rejected. The automatically determining operates to reduce power consumption of the cooling system and/or the electronic system while ensuring that at least one targeted temperature associated with the cooling system or the electronic system is within a desired range. The automatically determining may be based, at least in part, on one or more experimentally obtained models relating the targeted temperature and power consumption of the one or more adjustable cooling components of the cooling system.

  12. Printed Organic and Inorganic Electronics: Devices To Systems

    KAUST Repository

    Sevilla, Galo T.

    2016-11-11

    Affordable and versatile printed electronics can play a critical role for large area applications, such as for displays, sensors, energy harvesting, and storage. Significant advances including commercialization in the general area of printed electronics have been based on organic molecular electronics. Still some fundamental challenges remain: thermal instability, modest charge transport characteristics, and limited lithographic resolution. In the last decade, one-dimensional nanotubes and nanowires, like carbon nanotubes and silicon nanowires, followed by two-dimensional materials, like graphene and transitional dichalcogenide materials, have shown interesting promise as next-generation printed electronic materials. Challenges, such as non-uniformity in growth, limited scalability, and integration issues, need to be resolved for the viable application of these materials to technology. Recently, the concept of printed high-performance complementary metal\\\\text-oxide semiconductor electronics has also emerged and been proven successful for application to electronics. Here, we review progress in CMOS technology and applications, including challenges faced and opportunities revealed.

  13. Temperature Dependence of the Kinetic Energy of the Correlated Electron Plasma by Restricted Path-Integral Molecular Dynamics

    Science.gov (United States)

    Runge, Keith; Deymier, Pierre

    2013-03-01

    Recent progress in orbital-free Density Functional Theory (OF-DFT), particularly with regard to temperature dependent functionals, has promise for the simulation of warm dense matter (WDM) systems. WDM includes systems with densities of an order of magnitude beyond ambient or more and temperatures measured in kilokelvin. A challenge for the development of temperature dependent OF-DFT functionals is the lack of benchmark information with temperature and pressure dependence on simple models under WDM conditions. We present an approach to fill this critical gap using the restricted path-integral molecular dynamics (rPIMD) method. Electrons are described as harmonic necklaces within the discrete path integral representation while quantum exchange takes the form of cross linking between electron necklaces. A molecular dynamics algorithm is used to sample phase space and the fermion sign problem is addressed by restricting the density matrix to positive values. The temperature dependence of kinetic energies for the strongly coupled electron plasma is presented for a number of Wigner-Seitz radii in terms of a fourth order Sommerfeld expansion. Supported by US DoE Grant DE-SC0002139

  14. Atomic and Molecular Photoelectron and Auger Electron SpectroscopyStudies Using Synchrotron Radiation

    Energy Technology Data Exchange (ETDEWEB)

    Southworth, Stephen H.

    1982-01-01

    Electron spectroscopy, combined with synchrotron radiation, was used to measure the angular distributions of photoelectrons and Auger electrons from atoms and molecules as functions of photon energy. The branching ratios and partial cross sections were a 130 measured in certain cases. By comparison with theoretical calculations, the experimental results are interpreted in terms of the characteristic electronic structure and ionization dynamics of the atomic or molecular sample. The time structure of the synchrotron radiation source was used to record time-of-flight (TOF) spectra o f the ejected electrons. The ''a double-angle-TOF'' method for the measurement of photoelectron angular distributions is discussed. This technique offers the advantages of increased electron collect ion efficiency and the elimination of certain systematic errors. Several results were obtained for Xe using photon energies in the range hv {approx_equal} 60-190 eV, where excitation and ionization of the inner-subshell 4d electrons dominates. The 4d asymmetry parameter {beta} exhibits strong oscillations with energy, in agreement with several theoretical calculations. As predicted, the 5p asymmetry parameter was observed to deviate strongly from that calculated using the independent-electron model, due to intershell correlation with the 4d electrons.

  15. A Molecular Electronic Transducer based Low-Frequency Accelerometer with Electrolyte Droplet Sensing Body

    Science.gov (United States)

    Liang, Mengbing

    "Sensor Decade" has been labeled on the first decade of the 21st century. Similar to the revolution of micro-computer in 1980s, sensor R&D developed rapidly during the past 20 years. Hard workings were mainly made to minimize the size of devices with optimal the performance. Efforts to develop the small size devices are mainly concentrated around Micro-electro-mechanical-system (MEMS) technology. MEMS accelerometers are widely published and used in consumer electronics, such as smart phones, gaming consoles, anti-shake camera and vibration detectors. This study represents liquid-state low frequency micro-accelerometer based on molecular electronic transducer (MET), in which inertial mass is not the only but also the conversion of mechanical movement to electric current signal is the main utilization of the ionic liquid. With silicon-based planar micro-fabrication, the device uses a sub-micron liter electrolyte droplet sealed in oil as the sensing body and a MET electrode arrangement which is the anode-cathode-cathode-anode (ACCA) in parallel as the read-out sensing part. In order to sensing the movement of ionic liquid, an imposed electric potential was applied between the anode and the cathode. The electrode reaction, I3-- + 2e-- ↔ 3I --, occurs around the cathode which is reverse at the anodes. Obviously, the current magnitude varies with the concentration of ionic liquid, which will be effected by the movement of liquid droplet as the inertial mass. With such structure, the promising performance of the MET device design is to achieve 10.8 V/G (G=9.81 m/s2) sensitivity at 20 Hz with the bandwidth from 1 Hz to 50 Hz, and a low noise floor of 100 microg/sqrt(Hz) at 20 Hz.

  16. 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...

  17. Superatom spectroscopy and the electronic state correlation between elements and isoelectronic molecular counterparts.

    Science.gov (United States)

    Peppernick, Samuel J; Gunaratne, K D Dasitha; Castleman, A W

    2010-01-19

    Detailed in the present investigation are results pertaining to the photoelectron spectroscopy of negatively charged atomic ions and their isoelectronic molecular counterparts. Experiments utilizing the photoelectron imaging technique are performed on the negative ions of the group 10 noble metal block (i.e. Ni-, Pd-, and Pt-) of the periodic table at a photon energy of 2.33 eV (532 nm). The accessible electronic transitions, term energies, and orbital angular momentum components of the bound electronic states in the atom are then compared with photoelectron images collected for isoelectronic early transition metal heterogeneous diatomic molecules, M-X- (M = Ti,Zr,W; X = O or C). A superposition principle connecting the spectroscopy between the atomic and molecular species is observed, wherein the electronic structure of the diatomic is observed to mimic that present in the isoelectronic atom. The molecular ions studied in this work, TiO-, ZrO-, and WC- can then be interpreted as possessing superatomic electronic structures reminiscent of the isoelectronic elements appearing on the periodic table, thereby quantifying the superatom concept.

  18. Jeans Collapse of a System of Electron Emitting Dust Particles

    Science.gov (United States)

    Delzanno, G. L.; Lapenta, G.

    2004-05-01

    The collapse of a molecular cloud to form a planetary system is a classic process in astrophysics. The length scale of the collapsed system and the rate of its formation is described in the simplest model by the Jeans instability. When the model is complicated by additional processes, the rate and scale of the Jeans instability is modified [1]. We focus on the processes involved with the charging of the dust in the initial cloud. The presence of charge of the same sign on the dust particles inhibits the process of collapse. Yet, the process of charging is expected to be operational. We propose a mechanism that can explain this apparent contradiction. In a recent work [2], we have shown that in presence of electron emission from the dust the interaction potential of a dust particle becomes similar to the Lennard-Jones (LJ) potential. The important consequence of this discovery is that emitting dust particles with LJ like potential can actually attract each other even though they all share the same sign of charge. Here, we present a series of simulations conducted with a new code designed to study a large system of weakly coupled dust particles, interacting with a LJ like potential. [1] P. K. Shukla, Dust plasma interaction in space, Nova Science Publ., 2002. [2] G.L. Delzanno, G. Lapenta, M. Rosenberg, Phys. Rev. Lett., to appear.

  19. Accelerated electronic structure-based molecular dynamics simulations of shock-induced chemistry

    Science.gov (United States)

    Cawkwell, Marc

    2015-06-01

    The initiation and progression of shock-induced chemistry in organic materials at moderate temperatures and pressures are slow on the time scales available to regular molecular dynamics simulations. Accessing the requisite time scales is particularly challenging if the interatomic bonding is modeled using accurate yet expensive methods based explicitly on electronic structure. We have combined fast, energy conserving extended Lagrangian Born-Oppenheimer molecular dynamics with the parallel replica accelerated molecular dynamics formalism to study the relatively sluggish shock-induced chemistry of benzene around 13-20 GPa. We model interatomic bonding in hydrocarbons using self-consistent tight binding theory with an accurate and transferable parameterization. Shock compression and its associated transient, non-equilibrium effects are captured explicitly by combining the universal liquid Hugoniot with a simple shrinking-cell boundary condition. A number of novel methods for improving the performance of reactive electronic structure-based molecular dynamics by adapting the self-consistent field procedure on-the-fly will also be discussed. The use of accelerated molecular dynamics has enabled us to follow the initial stages of the nucleation and growth of carbon clusters in benzene under thermodynamic conditions pertinent to experiments.

  20. VISA Final Report: Fully Integrated Power Electronic Systems in Automotive Electronics

    NARCIS (Netherlands)

    Waffenschmidt, E.

    2011-01-01

    This report summarizes the activities related to the public funded project “Vollintegrierte leistungselektronische Systeme in der Automobilelektronik – VISA” (Fully Integrated Power Electronic Systems in Automotive Electronics). Aim of the project is to investigate the integration of components into

  1. Dynamical Systems and Control Theory Inspired by Molecular Biology

    Science.gov (United States)

    2014-10-02

    in both bacterial and eukaryotic signaling pathways. A common theme in the systems biology literature is that certain systems whose output variables...AFRL-OSR-VA-TR-2014-0282 DYNAMICAL SYSTEMS AND CONTROL THEORY INSPIRED BY MOLECULAR BIOLOGY Eduardo Sontag RUTGERS THE STATE UNIVERSITY OF NEW JERSEY...Standard Form 298 (Re . 8-98) v Prescribed by ANSI Std. Z39.18 DYNAMICAL SYSTEMS AND CONTROL THEORY INSPIRED BY MOLECULAR BIOLOGY AFOSR FA9550-11-1-0247

  2. Correlation between electron-irradiation defects and applied stress in graphene: A molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Kida, Shogo; Yamamoto, Masaya; Kawata, Hiroaki; Hirai, Yoshihiko; Yasuda, Masaaki, E-mail: yasuda@pe.osakafu-u.ac.jp [Department of Physics and Electronics, Osaka Prefecture University, Sakai, Osaka 599-8531 (Japan); Tada, Kazuhiro [Department of Electrical and Control Systems Engineering, National Institute of Technology, Toyama College, Toyama 939-8630 (Japan)

    2015-09-15

    Molecular dynamics (MD) simulations are performed to study the correlation between electron irradiation defects and applied stress in graphene. The electron irradiation effect is introduced by the binary collision model in the MD simulation. By applying a tensile stress to graphene, the number of adatom-vacancy (AV) and Stone–Wales (SW) defects increase under electron irradiation, while the number of single-vacancy defects is not noticeably affected by the applied stress. Both the activation and formation energies of an AV defect and the activation energy of an SW defect decrease when a tensile stress is applied to graphene. Applying tensile stress also relaxes the compression stress associated with SW defect formation. These effects induced by the applied stress cause the increase in AV and SW defect formation under electron irradiation.

  3. The Role of the Environment in Molecular Systems

    CERN Document Server

    Kilin, D S

    2000-01-01

    The work is devoted to the investigation of the influence of a heat bath on the physical processes in a quantum system. We use the density matrix theory as one of the most powerfool tool for investigation of quantum relaxation. In the beginning of the work (chapter 2) we mention and recall the most important steps of derivation of the equation of motion for the reduced density matrix (master equation) for an arbitrary quantum system in diabatic representation interacting with the environment modeled by a set of independent harmonic oscillators. Chapter 3 deals with the question of the border between classical and quantum effects and reports on a study of the environmental influence on the time evolution of a coherent state or the superposition of two coherent states of a harmonic oscillator as a simple system displaying the peculiarities of the transition from quantum to classical regime. Chapters 4 and 5 concern the electron transfer (ET) problem, namely the mathematical description of the ET in molecular zi...

  4. Quantifying electron transfer reactions in biological systems

    DEFF Research Database (Denmark)

    Sjulstok, Emil Sjulstok; Olsen, Jógvan Magnus Haugaard; Solov'yov, Ilia A

    2015-01-01

    Various biological processes involve the conversion of energy into forms that are usable for chemical transformations and are quantum mechanical in nature. Such processes involve light absorption, excited electronic states formation, excitation energy transfer, electrons and protons tunnelling...... which for example occur in photosynthesis, cellular respiration, DNA repair, and possibly magnetic field sensing. Quantum biology uses computation to model biological interactions in light of quantum mechanical effects and has primarily developed over the past decade as a result of convergence between...... quantum physics and biology. In this paper we consider electron transfer in biological processes, from a theoretical view-point; namely in terms of quantum mechanical and semi-classical models. We systematically characterize the interactions between the moving electron and its biological environment...

  5. Molecular photoionization studies of nucleobases and correlated systems

    Energy Technology Data Exchange (ETDEWEB)

    Poliakoff, Erwin D. [Louisiana State Univ., Baton Rouge, LA (United States)

    2015-03-11

    We proposed molecular photoionization studies in order to probe correlated events in fundamental scattering phenomena. In particular, we suggested that joint theoretical-experimental studies would provide a window into the microscopic aspects that are of central importance in AMO and chemical physics generally, and would generate useful data for wide array of important DOE topics, such as ultrafast dynamics, high harmonic generation, and probes of nonadiabatic processes. The unifying theme is that correlations between electron scattering dynamics and molecular geometry highlight inherently molecular aspects of the photoelectron behavior.

  6. From electron microscopy to molecular cell biology, molecular genetics and structural biology: intracellular transport and kinesin superfamily proteins, KIFs: genes, structure, dynamics and functions.

    Science.gov (United States)

    Hirokawa, Nobutaka

    2011-01-01

    Cells transport and sort various proteins and lipids following synthesis as distinct types of membranous organelles and protein complexes to the correct destination at appropriate velocities. This intracellular transport is fundamental for cell morphogenesis, survival and functioning not only in highly polarized neurons but also in all types of cells in general. By developing quick-freeze electron microscopy (EM), new filamentous structures associated with cytoskeletons are uncovered. The characterization of chemical structures and functions of these new filamentous structures led us to discover kinesin superfamily molecular motors, KIFs. In this review, I discuss the identification of these new structures and characterization of their functions using molecular cell biology and molecular genetics. KIFs not only play significant roles by transporting various cargoes along microtubule rails, but also play unexpected fundamental roles on various important physiological processes such as learning and memory, brain wiring, development of central nervous system and peripheral nervous system, activity-dependent neuronal survival, development of early embryo, left-right determination of our body and tumourigenesis. Furthermore, by combining single-molecule biophysics with structural biology such as cryo-electrom microscopy and X-ray crystallography, atomic structures of KIF1A motor protein of almost all states during ATP hydrolysis have been determined and a common mechanism of motility has been proposed. Thus, this type of studies could be a good example of really integrative multidisciplinary life science in the twenty-first century.

  7. Light quasiparticles dominate electronic transport in molecular crystal field-effect transistors

    Energy Technology Data Exchange (ETDEWEB)

    Li, Z. Q.; Podzorov, V.; Sai, N.; Martin, Michael C.; Gershenson, M. E.; Di Ventra, M.; Basov, D. N.

    2007-03-01

    We report on an infrared spectroscopy study of mobile holes in the accumulation layer of organic field-effect transistors based on rubrene single crystals. Our data indicate that both transport and infrared properties of these transistors at room temperature are governed by light quasiparticles in molecular orbital bands with the effective masses m[small star, filled]comparable to free electron mass. Furthermore, the m[small star, filled]values inferred from our experiments are in agreement with those determined from band structure calculations. These findings reveal no evidence for prominent polaronic effects, which is at variance with the common beliefs of polaron formation in molecular solids.

  8. Laser-Induced Electron Diffraction: Inversion of Photoelectron Spectra for Molecular Orbital Imaging

    CERN Document Server

    Puthumpally-Joseph, R; Peters, M; Nguyen-Dang, T T; Atabek, O; Charron, E

    2016-01-01

    In this paper, we discuss the possibility of imaging molecular orbitals from photoelectron spectra obtained via Laser Induced Electron Diffraction (LIED) in linear molecules. This is an extension of our work published recently in Physical Review A \\textbf{94}, 023421 (2016) to the case of the HOMO-1 orbital of the carbon dioxide molecule. We show that such an imaging technique has the potential to image molecular orbitals at different internuclear distances in a sub-femtosecond time scale and with a resolution of a fraction of an Angstr\\"om.

  9. Carbon-fiber tips for scanning probe microscopes and molecular electronics experiments.

    Science.gov (United States)

    Rubio-Bollinger, Gabino; Castellanos-Gomez, Andres; Bilan, Stefan; Zotti, Linda A; Arroyo, Carlos R; Agraït, Nicolás; Cuevas, Juan Carlos

    2012-05-15

    We fabricate and characterize carbon-fiber tips for their use in combined scanning tunneling and force microscopy based on piezoelectric quartz tuning fork force sensors. An electrochemical fabrication procedure to etch the tips is used to yield reproducible sub-100-nm apex. We also study electron transport through single-molecule junctions formed by a single octanethiol molecule bonded by the thiol anchoring group to a gold electrode and linked to a carbon tip by the methyl group. We observe the presence of conductance plateaus during the stretching of the molecular bridge, which is the signature of the formation of a molecular junction.

  10. Electrically induced spontaneous emission in open electronic system

    Science.gov (United States)

    Wang, Rulin; Zhang, Yu; Yam, Chiyung; Computation Algorithms Division (CSRC) Team; Theoretical; Computational Chemistry (HKU) Collaboration

    A quantum mechanical approach is formulated for simulation of electroluminescence process in open electronic system. Based on nonequilibrium Green's function quantum transport equations and combining with photon-electron interaction, this method is used to describe electrically induced spontaneous emission caused by electron-hole recombination. The accuracy and reliability of simulation depends critically on correct description of the electronic band structure and the electron occupancy in the system. In this work, instead of considering electron-hole recombination in discrete states in the previous work, we take continuous states into account to simulate the spontaneous emission in open electronic system, and discover that the polarization of emitted photon is closely related to its propagation direction. Numerical studies have been performed to silicon nanowire-based P-N junction with different bias voltage.

  11. Photo-electron momentum distribution and electron localization studies from laser-induced atomic and molecular dissociations

    Science.gov (United States)

    Ray, Dipanwita

    The broad objective of ultrafast strong-field studies is to be able to measure and control atomic and molecular dynamics on a femtosecond timescale. This thesis work has two major themes: (1) Study of high-energy photoelectron distributions from atomic targets. (2) Electron localization control in atomic and molecular reactions using shaped laser pulses. The first section focuses on the study of photoelectron diffraction patterns of simple atomic targets to understand the target structure. We measure the full vector momentum spectra of high energy photoelectrons from atomic targets (Xe, Ar and Kr) generated by intense laser pulses. The target dependence of the angular distribution of the highest energy photoelectrons as predicted by Quantitative Rescattering Theory (QRS) is explored. More recent developments show target structure information can be retrieved from photoelectrons over a range of energies, from 4Up up to 10Up, independent of the peak intensity at which the photoelectron spectra have been measured. Controlling the fragmentation pathways by manipulating the pulse shape is another major theme of ultrafast science today. In the second section we study the asymmetry of electron (and ion) emission from atoms (and molecules) by interaction with asymmetric pulses formed by the superposition of two colors (800 & 400 nm). Xe electron momentum spectra obtained as a function of the two-color phase exhibit a pronounced asymmetry. Using QRS theory we can analyze this asymmetric yield of the high energy photoelectrons to determine accurately the laser peak intensity and the absolute phase of the two-color electric field. This can be used as a standard pulse calibration method for all two-color studies. Experiments showing strong left-right asymmetry in D+ ion yield from D2 molecules using two-color pulses is also investigated. The asymmetry effect is found to be very ion-energy dependent.

  12. Logic circuits based on molecular spider systems.

    Science.gov (United States)

    Mo, Dandan; Lakin, Matthew R; Stefanovic, Darko

    2016-08-01

    Spatial locality brings the advantages of computation speed-up and sequence reuse to molecular computing. In particular, molecular walkers that undergo localized reactions are of interest for implementing logic computations at the nanoscale. We use molecular spider walkers to implement logic circuits. We develop an extended multi-spider model with a dynamic environment wherein signal transmission is triggered via localized reactions, and use this model to implement three basic gates (AND, OR, NOT) and a cascading mechanism. We develop an algorithm to automatically generate the layout of the circuit. We use a kinetic Monte Carlo algorithm to simulate circuit computations, and we analyze circuit complexity: our design scales linearly with formula size and has a logarithmic time complexity. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  13. Controlled cooling of an electronic system based on projected conditions

    Science.gov (United States)

    David, Milnes P.; Iyengar, Madhusudan K.; Schmidt, Roger R.

    2016-05-17

    Energy efficient control of a cooling system cooling an electronic system is provided based, in part, on projected conditions. The control includes automatically determining an adjusted control setting(s) for an adjustable cooling component(s) of the cooling system. The automatically determining is based, at least in part, on projected power consumed by the electronic system at a future time and projected temperature at the future time of a heat sink to which heat extracted is rejected. The automatically determining operates to reduce power consumption of the cooling system and/or the electronic system while ensuring that at least one targeted temperature associated with the cooling system or the electronic system is within a desired range. The automatically determining may be based, at least in part, on an experimentally obtained model(s) relating the targeted temperature and power consumption of the adjustable cooling component(s) of the cooling system.

  14. Controlled cooling of an electronic system based on projected conditions

    Energy Technology Data Exchange (ETDEWEB)

    David, Milnes P.; Iyengar, Madhusudan K.; Schmidt, Roger R.

    2015-08-18

    Energy efficient control of a cooling system cooling an electronic system is provided based, in part, on projected conditions. The control includes automatically determining an adjusted control setting(s) for an adjustable cooling component(s) of the cooling system. The automatically determining is based, at least in part, on projected power consumed by the electronic system at a future time and projected temperature at the future time of a heat sink to which heat extracted is rejected. The automatically determining operates to reduce power consumption of the cooling system and/or the electronic system while ensuring that at least one targeted temperature associated with the cooling system or the electronic system is within a desired range. The automatically determining may be based, at least in part, on an experimentally obtained model(s) relating the targeted temperature and power consumption of the adjustable cooling component(s) of the cooling system.

  15. Wave packet evolution approach to ionization of hydrogen molecular ion by fast electrons

    CERN Document Server

    Serov, V V; Joulakian, B B; Vinitsky, S I; Serov, Vladislav V.; Derbov, Vladimir L.; Joulakian, Boghos B.; Vinitsky, Sergue I.

    2000-01-01

    The multiply differential cross section of the ionization of hydrogen molecular ion by fast electron impact is calculated by a direct approach, which involves the reduction of the initial 6D Schr\\"{o}dinger equation to a 3D evolution problem followed by the modeling of the wave packet dynamics. This approach avoids the use of stationary Coulomb two-centre functions of the continuous spectrum of the ejected electron which demands cumbersome calculations. The results obtained, after verification of the procedure in the case atomic hydrogen, reveal interesting mechanisms in the case of small scattering angles.

  16. On the path length of an excess electron interacted with optical phonons in a molecular chain

    Energy Technology Data Exchange (ETDEWEB)

    Lakhno, V.D. [Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Pushchino, Moscow Region 142290 (Russian Federation)], E-mail: lak@impb.psn.ru

    2008-08-25

    We show that in a molecular chain with dispersionless phonons at zero temperature, a 'quasistationary' moving soliton state of an excess electron is possible. As the soliton velocity vanishes, the path length of the excess electron exponentially tends to infinity. It is demonstrated that in the presence of dispersion, when the soliton initial velocity exceeds the maximum group velocity of the chain, the soliton slows down until it reaches the maximum group velocity and then moves stationarily at this maximum group velocity. A conclusion is made of the fallacy of some works were the existence of moving polarons in a dispersionless medium is considered infeasible.

  17. Quantum chemistry the development of ab initio methods in molecular electronic structure theory

    CERN Document Server

    Schaefer III, Henry F

    2004-01-01

    This guide is guaranteed to prove of keen interest to the broad spectrum of experimental chemists who use electronic structure theory to assist in the interpretation of their laboratory findings. A list of 150 landmark papers in ab initio molecular electronic structure methods, it features the first page of each paper (which usually encompasses the abstract and introduction). Its primary focus is methodology, rather than the examination of particular chemical problems, and the selected papers either present new and important methods or illustrate the effectiveness of existing methods in predi

  18. Freeform Compliant CMOS Electronic Systems for Internet of Everything Applications

    KAUST Repository

    Shaikh, Sohail F.

    2017-01-17

    The state-of-the-art electronics technology has been an integral part of modern advances. The prevalent rise of the mobile device and computational technology in the age of information technology offers exciting applications that are attributed to sophisticated, enormously reliable, and most mature CMOS-based electronics. We are accustomed to high performance, cost-effective, multifunctional, and energy-efficient scaled electronics. However, they are rigid, bulky, and brittle. The convolution of flexibility and stretchability in electronics for emerging Internet of Everything application can unleash smart application horizon in unexplored areas, such as robotics, healthcare, smart cities, transport, and entertainment systems. While flexible and stretchable device themes are being remarkably chased, the realization of the fully compliant electronic system is unaddressed. Integration of data processing, storage, communication, and energy management devices complements a compliant system. Here, a comprehensive review is presented on necessity and design criteria for freeform (physically flexible and stretchable) compliant high-performance CMOS electronic systems.

  19. Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems.

    Science.gov (United States)

    Cho, Yeonchoo; Cho, Woo Jong; Youn, Il Seung; Lee, Geunsik; Singh, N Jiten; Kim, Kwang S

    2014-11-18

    CONSPECTUS: In chemical and biological systems, various interactions that govern the chemical and physical properties of molecules, assembling phenomena, and electronic transport properties compete and control the microscopic structure of materials. The well-controlled manipulation of each component can allow researchers to design receptors or sensors, new molecular architectures, structures with novel morphology, and functional molecules or devices. In this Account, we describe the structures and electronic and spintronic properties of π-molecular systems that are important for controlling the architecture of a variety of carbon-based systems. Although DFT is an important tool for describing molecular interactions, the inability of DFT to accurately represent dispersion interactions has made it difficult to properly describe π-interactions. However, the recently developed dispersion corrections for DFT have allowed us to include these dispersion interactions cost-effectively. We have investigated noncovalent interactions of various π-systems including aromatic-π, aliphatic-π, and non-π systems based on dispersion-corrected DFT (DFT-D). In addition, we have addressed the validity of DFT-D compared with the complete basis set (CBS) limit values of coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] and Møller-Plesset second order perturbation theory (MP2). The DFT-D methods are still unable to predict the correct ordering in binding energies within the benzene dimer and the cyclohexane dimer. Nevertheless, the overall DFT-D predicted binding energies are in reasonable agreement with the CCSD(T) results. In most cases, results using the B97-D3 method closely reproduce the CCSD(T) results with the optimized energy-fitting parameters. On the other hand, vdW-DF2 and PBE0-TS methods estimate the dispersion energies from the calculated electron density. In these approximations, the interaction energies around the equilibrium

  20. The system of RF beam control for electron gun

    Science.gov (United States)

    Barnyakov, A. M.; Chernousov, Yu. D.; Ivannikov, V. I.; Levichev, A. E.; Shebolaev, I. V.

    2015-06-01

    The system of RF control of three-electrode electron gun current is described. It consists of a source of microwave signal, coaxial line, coaxial RF switch and RF antenna lead. The system allows one to get the electron beam in the form of bunches with the frequency of the accelerating section to achieve the capture of particles in the acceleration mode close to 100%. The results of calculation and analysis of the elements of the system are presented. Characteristics of the devices are obtained experimentally. The results of using RF control in three-electrode electron gun at electron linear accelerator are described.

  1. A new semiclassical decoupling scheme for electronic transitions in molecular collisions - Application to vibrational-to-electronic energy transfer

    Science.gov (United States)

    Lee, H.-W.; Lam, K. S.; Devries, P. L.; George, T. F.

    1980-01-01

    A new semiclassical decoupling scheme (the trajectory-based decoupling scheme) is introduced in a computational study of vibrational-to-electronic energy transfer for a simple model system that simulates collinear atom-diatom collisions. The probability of energy transfer (P) is calculated quasiclassically using the new scheme as well as quantum mechanically as a function of the atomic electronic-energy separation (lambda), with overall good agreement between the two sets of results. Classical mechanics with the new decoupling scheme is found to be capable of predicting resonance behavior whereas an earlier decoupling scheme (the coordinate-based decoupling scheme) failed. Interference effects are not exhibited in P vs lambda results.

  2. Molecular Kohn-Sham exchange-correlation potential from the correlated ab initio electron density

    Science.gov (United States)

    Gritsenko, Oleg V.; van Leeuwen, Robert; Baerends, Evert Jan

    1995-09-01

    The molecular Kohn-Sham (KS) exchange-correlation potential vxc has been constructed for LiH from the correlated ab initio density ρ by means of the simple iterative procedure developed by van Leeuwen and Baerends [Phys. Rev. A 49, 2421 (1994)]. The corresponding KS energy characteristics, such as the kinetic energy of noninteracting particles Ts, kinetic part of the exchange-correlation energy Tc, and energy of the highest occupied molecular orbital ɛN, have been obtained with reasonable accuracy. A relation between the form of vxc and the electronic structure of LiH has been discussed. Test calculations for the two-electron H2 molecule have shown the efficiency of the procedure.

  3. Diffractive imaging of a molecular rotational wavepacket with femtosecond Megaelectronvolt electron pulses

    CERN Document Server

    Yang, Jie; Vecchione, Theodore; Robinson, Matthew S; Li, Renkai; Hartmann, Nick; Shen, Xiaozhe; Coffee, Ryan; Corbett, Jeff; Fry, Alan; Gaffney, Kelly; Gorkhover, Tais; Hast, Carsten; Jobe, Keith; Makasyuk, Igor; Reid, Alexander; Robinson, Joseph; Vetter, Sharon; Wang, Fenglin; Weathersby, Stephen; Yoneda, Charles; Centurion, Martin; Wang, Xijie

    2015-01-01

    Imaging changes in molecular geometries on their natural femtosecond timescale with sub-Angstrom spatial precision is one of the critical challenges in the chemical sciences, since the nuclear geometry changes determine the molecular reactivity. For photoexcited molecules, the nuclear dynamics determine the photoenergy conversion path and efficiency. We performed a gas-phase electron diffraction experiment using Megaelectronvolt (MeV) electrons, where we captured the rotational wavepacket dynamics of nonadiabatically laser-aligned nitrogen molecules. We achieved an unprecedented combination of 100 fs root-mean-squared (RMS) temporal resolution and sub-Angstrom (0.76 {\\AA}) spatial resolution that makes it possible to resolve the position of the nuclei within the molecule. In addition, the diffraction patterns reveal the angular distribution of the molecules, which changes from prolate (aligned) to oblate (anti-aligned) in 300 fs. Our results demonstrate a significant and promising step towards making atomical...

  4. De novo designed coiled-coil proteins with variable conformations as components of molecular electronic devices.

    Science.gov (United States)

    Shlizerman, Clara; Atanassov, Alexander; Berkovich, Inbal; Ashkenasy, Gonen; Ashkenasy, Nurit

    2010-04-14

    Conformational changes of proteins are widely used in nature for controlling cellular functions, including ligand binding, oligomerization, and catalysis. Despite the fact that different proteins and artificial peptides have been utilized as electron-transfer mediators in electronic devices, the unique propensity of proteins to switch between different conformations has not been used as a mechanism to control device properties and performance. Toward this aim, we have designed and prepared new dimeric coiled-coil proteins that adopt different conformations due to parallel or antiparallel relative orientations of their monomers. We show here that controlling the conformation of these proteins attached as monolayers to gold, which dictates the direction and magnitude of the molecular dipole relative to the surface, results in quantitative modulation of the gold work function. Furthermore, charge transport through the proteins as molecular bridges is controlled by the different protein conformations, producing either rectifying or ohmic-like behavior.

  5. Microcomputer array processor system. [design for electronic warfare

    Science.gov (United States)

    Slezak, K. D.

    1980-01-01

    The microcomputer array system is discussed with specific attention given to its electronic warware applications. Several aspects of the system architecture are described as well as some of its distinctive characteristics.

  6. CSIR's new integrated electronic library information-system

    CSIR Research Space (South Africa)

    Michie, A

    1995-08-01

    Full Text Available The CSIR has developed a CDROM-based electronic library information system which provides the ability to reproduce and search for published information and colour brochures on the computer screen. The system integrates this information with online...

  7. Security analysis of electronic voting and online banking systems

    OpenAIRE

    2007-01-01

    The main focus of this dissertation is on security analysis of electronic voting and online banking systems. Six papers form the basis of the thesis and include the following topics: a model for analysis of voting systems, a case study where we apply the proposed model, a new scheme for remote electronic voting, and three case studies of commercial online banking solutions in Norway.

  8. Chemical descriptors, convexity and structure of density matrices in molecular systems

    CERN Document Server

    Bochicchio, Roberto C

    2015-01-01

    The electron energy and density matrices in molecular systems are convex in respect of the number of particles. So that, the chemical descriptors based on their derivatives present the hamper of discontinuities for isolated systems and consequently higher order derivatives are undefined. The introduction of the interaction between the physical domain with an environment induces a coherent structure for the density matrix in the grand-canonical formulation suppressing the discontinuities leading to the proper definitions of the descriptors.

  9. Tunneling electron induced molecular electroluminescence from individual porphyrin J-aggregates

    Energy Technology Data Exchange (ETDEWEB)

    Meng, Qiushi; Zhang, Chao; Zhang, Yang, E-mail: zhyangnano@ustc.edu.cn, E-mail: zcdong@ustc.edu.cn; Zhang, Yao; Liao, Yuan; Dong, Zhenchao, E-mail: zhyangnano@ustc.edu.cn, E-mail: zcdong@ustc.edu.cn [Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2015-07-27

    We investigate molecular electroluminescence from individual tubular porphyrin J-aggregates on Au(111) by tunneling electron excitations in an ultrahigh-vacuum scanning tunneling microscope (STM). High-resolution STM images suggest a spiral tubular structure for the porphyrin J-aggregate with highly ordered “brickwork”-like arrangements. Such aggregated nanotube is found to behave like a self-decoupled molecular architecture and shows red-shifted electroluminescence characteristics of J-aggregates originated from the delocalized excitons. The positions of the emission peaks are found to shift slightly depending on the excitation sites, which, together with the changes in the observed spectral profiles with vibronic progressions, suggest a limited exciton coherence number within several molecules. The J-aggregate electroluminescence is also found unipolar, occurring only at negative sample voltages, which is presumably related to the junction asymmetry in the context of molecular excitations via the carrier injection mechanism.

  10. Understanding valence-shell electron-pair repulsion (VSEPR) theory using origami molecular models

    Science.gov (United States)

    Endah Saraswati, Teguh; Saputro, Sulistyo; Ramli, Murni; Praseptiangga, Danar; Khasanah, Nurul; Marwati, Sri

    2017-01-01

    Valence-shell electron-pair repulsion (VSEPR) theory is conventionally used to predict molecular geometry. However, it is difficult to explore the full implications of this theory by simply drawing chemical structures. Here, we introduce origami modelling as a more accessible approach for exploration of the VSEPR theory. Our technique is simple, readily accessible and inexpensive compared with other sophisticated methods such as computer simulation or commercial three-dimensional modelling kits. This method can be implemented in chemistry education at both the high school and university levels. We discuss the example of a simple molecular structure prediction for ammonia (NH3). Using the origami model, both molecular shape and the scientific justification can be visualized easily. This ‘hands-on’ approach to building molecules will help promote understanding of VSEPR theory.

  11. Molecular structural formulas as one-electron density and hamiltonian operators: the VIF method extended.

    Science.gov (United States)

    Alia, Joseph D

    2007-03-29

    The valency interaction formula (VIF) method is given a broader and more general interpretation in which these simple molecular structural formulas implicitly include all overlaps between valence atomic orbitals even for interactions not drawn in the VIF picture. This applies for VIF pictures as one-electron Hamiltonian operators as well as VIF pictures as one-electron density operators that constitute a new implementation of the VIF method simpler in its application and more accurate in its results than previous approaches. A procedure for estimating elements of the effective charge density-bond order matrix, Pmunu, from electron configurations in atoms is presented, and it is shown how these lead to loop and line constants in the VIF picture. From these structural formulas, one finds the number of singly, doubly, and unoccupied molecular orbitals, as well as the number of molecular orbitals with energy lower, equal, and higher than -1/2Eh, the negative of the hydrogen atom's ionization energy. The VIF results for water are in qualitative agreement with MP2/6311++G3df3pd, MO energy levels where the simple VIF for water presented in the earlier literature does not agree with computed energy levels. The method presented here gives the simplest accurate VIF pictures for hydrocarbons. It is shown how VIF can be used to predict thermal barriers to chemical reactions. Insertion of singlet carbene into H2 is given as an example. VIF pictures as one-electron density operators describe the ground-state multiplicities of B2, N2, and O2 molecules and as one-electron Hamiltonian operators give the correct electronegativity trend across period two. Previous implementations of VIF do not indicate singly occupied molecular orbitals directly from the pictorial VIF rules for these examples. The direct comparison between structural formulas that represent electron density and those that represent energy is supported by comparison of a simple electronegativity scale, chiD=N/n2, with

  12. Thermodynamic potential of electrons and phonons system of disordered alloy

    CERN Document Server

    Repetskij, S P

    2002-01-01

    The cluster decomposition for the delayed two-time Green functions and the disordered crystal dynamic potential is obtained with an account of the electron-phonon and electron-electron interactions. The system electron states are described within the frames of the multizone strong coupling model. The calculations are based on the diagram technique for the Green temperature functions. The coherent potential approximation is chosen as the zero mononode approximation in this cluster decomposition method. It is shown that the processes of the contributions of the elementary excitations scattering on the clusters decrease with the cluster nodes number growth in the cluster in correspondence with certain small parameters. The analytical evaluations of the electron-phonon interaction impact on the electron energy spectrum of the ordering alloy are made in the monozone model. The possibility of applying the obtained results for describing the strong electron correlations impact on the electron structure and propertie...

  13. The effect of molecular mobility on electronic transport in carbon nanotube-polymer composites and networks

    Energy Technology Data Exchange (ETDEWEB)

    Shenogin, Sergei, E-mail: sergei.shenogin.ctr.ru@us.af.mil [Air Force Research Laboratory, Materials and Manufacturing Directorate, 2941 Hobson Way, Wright-Patterson Air Force Base, Ohio 45433 (United States); University of Dayton Research Institute, 300 College Park, Dayton, Ohio 45469 (United States); Lee, Jonghoon [Air Force Research Laboratory, Materials and Manufacturing Directorate, 2941 Hobson Way, Wright-Patterson Air Force Base, Ohio 45433 (United States); UTC, Inc., 1270 N Fairfield Rd, Dayton, Ohio 45432 (United States); Voevodin, Andrey A.; Roy, Ajit K. [Air Force Research Laboratory, Materials and Manufacturing Directorate, 2941 Hobson Way, Wright-Patterson Air Force Base, Ohio 45433 (United States)

    2014-12-21

    A multiscale modeling approach to the prediction of electrical conductivity in carbon nanotube (CNT)–polymer composite materials is developed, which takes into account thermally activated molecular mobility of the matrix and the CNTs. On molecular level, a tight-binding density functional theory and non-equilibrium Green's function method are used to calculate the static electron transmission function in the contact between two metallic carbon nanotubes that corresponds to electron transport at 0 K. For higher temperatures, the statistical distribution of effective contact resistances is considered that originates from thermal fluctuations of intermolecular distances caused by molecular mobility of carbon nanotube and the polymer matrix. Based on this distribution and using effective medium theory, the temperature dependence of macroscopic electrical resistivity for CNT-polymer composites and CNT mats is calculated. The predicted data indicate that the electrical conductivity of the CNT-polymer composites increases linearly with temperature above 50 K, which is in a quantitative agreement with the experiments. Our model predicts a slight nonlinearity in temperature dependence of electric conductivity at low temperatures for percolated composites with small CNT loading. The model also explains the effect of glass transition and other molecular relaxation processes in the polymer matrix on the composite electrical conductivity. The developed multiscale approach integrates the atomistic charge transport mechanisms in percolated CNT-polymer composites with the macroscopic response and thus enables direct comparison of the prediction with the measurements of macroscopic material properties.

  14. Activationless charge transport across 4.5 to 22 nm in molecular electronic junctions.

    Science.gov (United States)

    Yan, Haijun; Bergren, Adam Johan; McCreery, Richard; Della Rocca, Maria Luisa; Martin, Pascal; Lafarge, Philippe; Lacroix, Jean Christophe

    2013-04-01

    In this work, we bridge the gap between short-range tunneling in molecular junctions and activated hopping in bulk organic films, and greatly extend the distance range of charge transport in molecular electronic devices. Three distinct transport mechanisms were observed for 4.5-22-nm-thick oligo(thiophene) layers between carbon contacts, with tunneling operative when d  16 nm for high temperatures and low bias, and a third mechanism consistent with field-induced ionization of highest occupied molecular orbitals or interface states to generate charge carriers when d = 8-22 nm. Transport in the 8-22-nm range is weakly temperature dependent, with a field-dependent activation barrier that becomes negligible at moderate bias. We thus report here a unique, activationless transport mechanism, operative over 8-22-nm distances without involving hopping, which severely limits carrier mobility and device lifetime in organic semiconductors. Charge transport in molecular electronic junctions can thus be effective for transport distances significantly greater than the 1-5 nm associated with quantum-mechanical tunneling.

  15. System design of electronic vehicles and components

    OpenAIRE

    Смолій, Вікторія Миколаївна

    2015-01-01

    The oscillation mechanical and thermal mathematical models of electronic vehicles that allow to take into account properties and cooperation of making model elements of replacement and design oscillation stability of PCBS and components in the conditions of technological process of their production are worked out

  16. New Project System for Undergraduate Electronic Engineering

    Science.gov (United States)

    Chiu, Dirk M.; Chiu, Shen Y.

    2005-01-01

    A new approach to projects for undergraduate electronic engineering in an Australian university has been applied successfully for over 10 years. This approach has a number of projects running over three year period. Feedback from past graduates and their managers has confirmed that these projects train the students well, giving them the ability…

  17. Electronic Transport Properties of a Naphthopyran-Based Optical Molecular Switch:an ab initio Study

    Institute of Scientific and Technical Information of China (English)

    XIA Cai-Juan; LIU De-Sheng; ZHANG Ying-Tang

    2011-01-01

    The electronic transport properties of a. Naphthopyran-based molecular optical switch are investigated by using the nonequilibrium Green's Function formalism combined with first-principles density functional theory. The molecule that comprises the switch can convert between its open and closed forms upon photoexcitation. Theoretical results show that the current through the open form is significantly larger than that through the closed form, which is different from other optical switches based on ring-opening reactions of the molecular bridge. The maximum on-off ratio (about 90) can be obtained at 1.4 V. The physical origin of the switching behavior is interpreted based on the spatial distributions of molecular orbitals and the HOMO-LUMO gap. Our result shows that the naphthopyran-based molecule is a good candidate for optical molecular switches and will be useful in the near future.%@@ ronic transport properties of a naphthopyran-based molecular optical switch are investigated by using the nonequilibrium Green's function formalism combined with first-principles density functional theory.The molecule that comprises the switch can convert between its open and closed forms upon photoexcitation.Theoretical results show that the current through the open form is significantly larger than that through the closed form,which is different from other optical switches based on ring-opening reactions of the molecular bridge.The maximum on-off ratio(about 90)can be obtained at 1.4 V.The physical origin of the switching behavior is interpreted based on the spatial distributions of molecular orbitals and the HOMO-LUMO gap.Our result shows that the naphthopyran-based molecule is a good candidate for optical molecular switches and will be useful in the near future.

  18. Study of the Molecular Geometry, Electronic Structure, and Thermal Stability of Phosphazene and Heterophosphazene Rings with ab Initio Molecular Orbital Calculations

    NARCIS (Netherlands)

    Jaeger, C.R.; Debowski, M.A.; Manners, I.; Vancso, G.J.

    1999-01-01

    Ab initio molecular orbital calculations at the MP2/6-31G* level of theory have been used to study the molecular geometry, electronic structure, and the thermal stability of six-membered phosphazene and heterophosphazene rings. The studies included the phosphazene ring [NPCl2]3, the carbophosphazene

  19. Electron beam source molecular beam epitaxial growth of analog graded Al(x)Ga(1-x)As ballistic transistors

    Science.gov (United States)

    Malik, Roger J.; Levi, Anthony F. J.

    1988-01-01

    A new method has been developed for the growth of graded band-gap Al(x)Ga(1-x)As alloys by molecular beam epitaxy which is based upon electron beam evaporation of the group III elements. The metal fluxes are measured and feedback controlled using a modulated ion gauge sensor. The system is computer controlled which allows precise programming of the Ga and Al evaporation rates. The large dynamic response of the metal sources enables growth of variable band-gap III-V alloys with arbitrary composition profiles. This new technique is demonstrated by synthesis of analog graded Al(x)Ga(1-x)As unipolar ballistic electron transistors.

  20. Path-integral Monte-Carlo simulations for electronic dynamics on molecular chains: I. Sequential hopping and super exchange

    CERN Document Server

    Mühlbacher, L; Escher, C M

    2004-01-01

    An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is integrated out exactly within the path integral formulation. The approach is numerically exact and its results reduce to known analytical findings (Marcus theory, golden rule) in proper limits. Special attention is paid to the role of superexchange and sequential hopping at lower temperatures in symmetric donor-bridge-acceptor systems. In contrast to previous approximate studies, superexchange turns out to play a significant role only for extremely high lying bridges where the transfer is basically frozen or for extremely low temperatures where for weaker dissipation a description in terms of rate constants is no longer feasible. For bridges with increasing length an algebraic decrease of the yield is found for short as well as for longer bridges. The approach can be extended t...