Electron transport through a quantum interferometer: a theoretical study
Maiti, Santanu K.
2010-05-01
In the present work, we explore the properties of electron transport through a quantum interferometer attached symmetrically to two one-dimensional semi-infinite metallic electrodes, namely the source and the drain. The interferometer is made up of two sub-rings where individual sub-rings are penetrated by the Aharonov-Bohm (AB) fluxes phi1 and phi2, respectively. We adopt a simple tight-binding framework to describe the model, and all the calculations are done based on the single-particle Green's function formalism. Our exact numerical calculations describe two-terminal conductance and current as functions of the interferometer-to-electrode coupling strength, magnetic fluxes threaded by left and right sub-rings of the interferometer and the difference of these two fluxes. Our theoretical results reveal several interesting features of electron transport across the interferometer, and these aspects may be utilized to study electron transport in AB geometries.
Mid-Infrared Quantum-Dot Quantum Cascade Laser: A Theoretical Feasibility Study
Directory of Open Access Journals (Sweden)
Stephan Michael
2016-05-01
Full Text Available In the framework of a microscopic model for intersubband gain from electrically pumped quantum-dot structures we investigate electrically pumped quantum-dots as active material for a mid-infrared quantum cascade laser. Our previous calculations have indicated that these structures could operate with reduced threshold current densities while also achieving a modal gain comparable to that of quantum well active materials. Here, we study the influence of two important quantum-dot material parameters, namely inhomogeneous broadening and quantum-dot sheet density, on the performance of a proposed quantum cascade laser design. In terms of achieving a positive modal net gain, a high quantum-dot density can compensate for moderately high inhomogeneous broadening, but at a cost of increased threshold current density. However, by minimizing quantum-dot density with presently achievable inhomogeneous broadening and total losses, significantly lower threshold densities than those reported in quantum-well quantum-cascade lasers are predicted by our theory.
Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism
2016-06-09
AFRL-AFOSR-VA-TR-2016-0204 Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism Jose Rodriguez CALIFORNIA...TITLE AND SUBTITLE Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism 5a. CONTRACT NUMBER 5b. GRANT...SUBJECT TERMS quantum magnetism , HTS, superconductivity 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT UU 18. NUMBER OF
Quantum theoretical study of hydrogen under high pressure
Biermann, S
2001-01-01
In the first chapter we will review our knowledge of the phase diagram of hydrogen. Chapter 2 is a summary of the standard density functional and molecular dynamics methods and shows how these are combined in the Car-Parrinello method. Here the nuclei are still treated as classical particles obeying Newtonian mechanics. In chapter 3 we drop this approximation. The path integral description of quantum statistics is added on top of the classical Car-Parrinello method and yields a formalism that includes quantum effects due to the finite de Broglie wavelength of the nuclei. Some technical aspects, namely the parallel implementation of the Path Integral Car-Parrinello (PICP) method, are discussed in chapter 4. In chapter 5 we present the results of our PICP calculations and compare them with prior calculations using the classical Car-Parrinello method as described in chapter 2.
Theoretical Study of Solid State Quantum Information Processing
2013-08-28
Implementing a topological quantum model using a cavity lattice , Science China Physics, Mechanics and Astronomy, (07 2012): 0. doi: 10.1007/s11433... Rabi frequency as a function of the magnetic field for sufficiently large Zeeman energies, which can alternatively be interpreted as the magnetic...DQD), where coherent Rabi oscillations between the singlet and triplet states are induced by jittering the inter-dot distance at the resonance
Quantum mechanics the theoretical minimum
Susskind, Leonard
2014-01-01
From the bestselling author of The Theoretical Minimum, an accessible introduction to the math and science of quantum mechanicsQuantum Mechanics is a (second) book for anyone who wants to learn how to think like a physicist. In this follow-up to the bestselling The Theoretical Minimum, physicist Leonard Susskind and data engineer Art Friedman offer a first course in the theory and associated mathematics of the strange world of quantum mechanics. Quantum Mechanics presents Susskind and Friedman’s crystal-clear explanations of the principles of quantum states, uncertainty and time dependence, entanglement, and particle and wave states, among other topics. An accessible but rigorous introduction to a famously difficult topic, Quantum Mechanics provides a tool kit for amateur scientists to learn physics at their own pace.
The theoretical foundations of quantum mechanics
Baaquie, Belal E
2013-01-01
The Theoretical Foundations of Quantum Mechanics addresses fundamental issues that are not discussed in most books on quantum mechanics. This book focuses on analyzing the underlying principles of quantum mechanics and explaining the conceptual and theoretical underpinning of quantum mechanics. In particular, the concepts of quantum indeterminacy, quantum measurement and quantum superposition are analyzed to clarify the concepts that are implicit in the formulation of quantum mechanics. The Schrodinger equation is never solved in the book. Rather, the discussion on the fundamentals of quantum mechanics is treated in a rigorous manner based on the mathematics of quantum mechanics. The new concept of the interplay of empirical and trans-empirical constructs in quantum mechanics is introduced to clarify the foundations of quantum mechanics and to explain the counter-intuitive construction of nature in quantum mechanics. The Theoretical Foundations of Quantum Mechanics is aimed at the advanced undergraduate and a...
Energy Technology Data Exchange (ETDEWEB)
Mohammadzadeh, Saeideh [Center of Microtechnologies, Chemnitz University of Technology, Chemnitz (Germany); Streiter, Reinhard; Gessner, Thomas [Center of Microtechnologies, Chemnitz University of Technology, Chemnitz (Germany); Fraunhofer Research Institution for Electronic Nano Systems, ENAS, Chemnitz (Germany)
2009-07-01
Quantum point contacts have attracted significant attention with continuing miniaturization of nanoscale electronic components for the two past decades. In present work, we study the electronic transport properties of copper and gold quantum point contacts using the non-equilibrium Green's function technique on the density functional tight binding method for modelling the geometry dependent I-V characteristics. The copper and gold quantum point contacts are sandwiched between cognate (001) electrodes and the electronic current is deduced according to the Landauer formulation to study the effect of the quantum point contact length scales and geometry defects on the electronic transport properties. The transmission coefficients, conductance and the voltage drop characteristics are calculated as well.
Theoretical studies for experimental implementation of quantum computing with trapped ions
Yoshimura, Bryce T.
Certain quantum many-body physics problems, such as the transverse field Ising model are intractable on a classical computer, meaning that as the number of particles grows, or spins, the amount of memory and computational time required to solve the problem exactly increases faster than a polynomial behavior. However, quantum simulators are being developed to efficiently solve quantum problems that are intractable via conventional computing. Some of the most successful quantum simulators are based on ion traps. Their success depends on the ability to achieve long coherence time, precise spin control, and high fidelity in state preparation. In this work, I present calculations that characterizes the oblate Paul trap that creates two-dimensional Coulomb crystals in a triangular lattice and phonon modes. We also calculate the spin-spin Ising-like interaction that can be generated in the oblate Paul trap using the same techinques as the linear radiofrequency Paul trap. In addition, I discuss two possible challenges that arise in the Penning trap: the effects of defects ( namely when Be+ → BeH+) and the creation of a more uniform spin-spin Ising-like interaction. We show that most properties are not significantly influenced by the appearance of defects, and that by adding two potentials to the Penning trap a more uniform spin-spin Ising-like interaction can be achieved. Next, I discuss techniques tfor preparing the ground state of the Ising-like Hamiltonian. In particular, we explore the use of the bang-bang protocol to prepare the ground state and compare optimized results to conventional adiabatic ramps ( the exponential and locally adiabatic ramp ). The bang-bang optimization in general outperforms the exponential; however the locally adiabatic ramp consistently is somewhat better. However, compared to the locally adiabatic ramp, the bang-bang optimization is simpler to implement, and it has the advantage of providingrovide a simple procedure for estimating the
Theoretical Study of Operational Limits of High-Speed Quantum Dot Lasers
2012-09-09
strained -layer InGaAs quantum - well improvement of an InAs quantum dot AlGaAs –GaAs– InGaAs –InAs... AlGaAs –GaAs– InGaAs heterostructure diode laser operation Appl. Phys. Lett. 80 1126–8 [20] Walter G, Chung T and Holonyak N 2002 Coupled-stripe quantum - well ...8] Tokranov V, Yakimov M, van Eisden J and Oktyabrsky S 2006 Tunnel quantum well -on-dots InGaAs –InAs high-gain medium for laser diodes Proc.
Energy Technology Data Exchange (ETDEWEB)
Dacal, Luis Carlos Ogando
2001-08-01
A physical system where indistinguishable particles interact with each other creates the possibility of studying correlation and exchange effect. The simplest system is that one with only two indistinguishable particles. In condensed matter physics, these complexes are represented by charged excitons, donors and acceptors. In quantum wells, the valence band is not parabolic, therefore, the negatively charged excitons and donors are theoretically described in a simpler way. Despite the fact that the stability of charged excitons (trions) is known since the late 50s, the first experimental observation occurred only at the early 90s in quantum well samples, where their binding energies are one order of magnitude larger due to the one dimensional carriers confinement. After this, these complexes became the subject of an intense research because the intrinsic screening of electrical interactions in semiconductor materials allows that magnetic fields that are usual in laboratories have strong effects on the trion binding energy. Another rich possibility is the study of trions as an intermediate state between the neutral exciton and the Fermi edge singularity when the excess of doping carriers is increased. In this thesis, we present a theoretical study of charged excitons and negatively charged donors in GaAs/Al{sub 0.3}Ga{sub 0.7}As quantum wells considering the effects of external electric and magnetic fields. We use a simple, accurate and physically clear method to describe these systems in contrast with the few and complex treatments s available in the literature. Our results show that the QW interface defects have an important role in the trion dynamics. This is in agreement with some experimental works, but it disagrees with other ones. (author)
Theoretical and quantum mechanics fundamentals for chemists
Ivanov, Stefan
2006-01-01
Provides the basics of theoretical and quantum mechanics in one place and emphasizes the continuity between themUniquely presented to be used for self-taught courses covering theoretical and quantum mechanicsEach chapter includes a detailed outline, a summary, self-assessment questions for which answers can be found in the textInvaluable for chemistry undergraduate and graduate students, chemists, other non-physical scientists, engineering students of modern techniques and technology, specialists who need a better understanding of quantum mechanics.
Modeling and theoretical study of electronic anti-Stokes Raman scattering in quantum cascade lasers
Yousefvand, Hossein Reza
2017-04-01
This paper presents a self-consistent model for studying the electronic anti-Stokes (AS) Raman scattering in quantum cascade lasers (QCLs). The model is developed by employing a five-level rate-equation for the carrier dynamics in whole of the device and a two-level energy balance equations to adopt the electron-temperature in the pump and AS active regions. Using the presented model, the effect of temperature on the steady and transient characteristics of the device is investigated. Because of considering the parametric interaction between the incident and the scattered lights in the stimulated Raman process, the model accurately predicts the existence of Raman gain's saturation in both the steady and transient regimes. Additionally, using a steady-state analysis of the rate equations in the nonlinear region, an expression for the threshold current of the AS Raman laser is derived and the effects of pump power and temperature are examined. It is found that the electronic AS Raman scattering is affected by interplay between the various temperature-dependent parameters such as the pump intensity, the intrinsic gain of the nonlinear optical medium, and the longitudinal optical (LO) phonon scattering times between the states involved in the stimulated Raman process.
Information-Theoretic Differential Geometry of Quantum Phase Transitions
Zanardi, Paolo; Giorda, Paolo; Cozzini, Marco
2007-09-01
The manifold of coupling constants parametrizing a quantum Hamiltonian is equipped with a natural Riemannian metric with an operational distinguishability content. We argue that the singularities of this metric are in correspondence with the quantum phase transitions featured by the corresponding system. This approach provides a universal conceptual framework to study quantum critical phenomena which is differential geometric and information theoretic at the same time.
Comparative study of theoretical methods for non-equilibrium quantum transport
Energy Technology Data Exchange (ETDEWEB)
Eckel, J; Thorwart, M [Freiburg Institute for Advanced Studies (FRIAS), Albert-Ludwigs-Universitaet Freiburg, 79104 Freiburg (Germany); Heidrich-Meisner, F [Department of Physics, Arnold Sommerfeld Center for Theoretical Physics and Center for NanoScience, Ludwig-Maximilians-Universitaet Muenchen, D-80333 Muenchen (Germany); Jakobs, S G; Pletyukhov, M [Institut fuer Theoretische Physik A, RWTH Aachen, 52056 Aachen (Germany); Egger, R, E-mail: eckelj@thphy.uni-duesseldorf.d [Institut fuer Theoretische Physik, Heinrich-Heine-Universitaet Duesseldorf, 40225 Duesseldorf (Germany)
2010-04-15
We present a detailed comparison of three different methods designed to tackle non-equilibrium quantum transport, namely the functional renormalization group (fRG), the time-dependent density matrix renormalization group (tDMRG) and the iterative summation of real-time path integrals (ISPI). For the non-equilibrium single-impurity Anderson model (including a Zeeman term at the impurity site), we demonstrate that the three methods are in quantitative agreement over a wide range of parameters at the particle-hole symmetric point as well as in the mixed-valence regime. We further compare these techniques with two quantum Monte Carlo approaches and the time-dependent numerical renormalization group method.
Energy Technology Data Exchange (ETDEWEB)
Minami, Takuya; Nakano, Masayoshi [Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan)
2015-01-22
Electromagnetically induced transparency (EIT), which is known as an efficient control method of optical absorption property, is investigated using the polarizability spectra and population dynamics obtained by solving the quantum Liouville equation. In order to clarify the intermolecular interaction effect on EIT, we examine several molecular aggregate models composed of three-state monomers with the dipole-dipole coupling. On the basis of the present results, we discuss the applicability of EIT in molecular aggregate systems to a new type of optical switch.
Miska, P; Even, J; Bertru, N; Corre, A L; Dehaese, O
2002-01-01
An experimental and theoretical comparative study of InAs quantum dots grown on (001) and (113)B InP substrates is performed. The difference between the optical transitions in the dots on the two substrates is attributed to strain effects. The influence of the first InP capping layer is also studied.
Hall Barbosa, C.
2004-06-01
A technique had been previously developed, based on magnetic field measurements using a superconducting quantum interference device sensor, to localize in three dimensions steel needles lost in the human body. In all six cases that were treated until now, the technique allowed easy surgical localization of the needles with high accuracy. The technique decreases, by a large factor, the surgery time for foreign body extraction, and also reduces the generally high odds of failure. The method is accurate, noninvasive, and innocuous, and with clear clinical importance. Despite the importance of needle localization, the most prevalent foreign body in the modern society is the firearm projectile (bullet), generally composed of lead, a paramagnetic material, thus not presenting a remanent magnetic field as steel needles do. On the other hand, since lead is a good conductor, eddy current detection techniques can be employed, by applying an alternating magnetic field with the aid of excitation coils. The primary field induces eddy currents on the lead, which in turn generate a secondary magnetic field that can be detected by a magnetometer, and give information about position and volume of the conducting foreign body. In this article we present a theoretical study for the development of a localization technique for lead bullets inside the human body. Initially, we present a model for the secondary magnetic field generated by the bullet, given a known applied field. After that, we study possible excitation systems, and propose a localization algorithm based on the detected magnetic field.
Theoretical physics 6 quantum mechanics : basics
Nolting, Wolfgang
2017-01-01
This textbook offers a clear and comprehensive introduction to the basics of quantum mechanics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, thus developing the physical understanding further on to quantized states. The first part of the book introduces wave equations while exploring the Schrödinger equation and the hydrogen atom. More complex themes are covered in the second part of the book, which describes the Dirac formulism of quantum mechanics. Ideally suited to undergraduate students with some grounding in classical mechanics and electrodynamics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this...
Olea-Azar, Claudio; Mendizábal, Fernando; Alarcón, Jaime; Briones, Rodolfo; Cassels, Bruce K.; Delgado-Castro, Tomás; Araya-Maturana, Ramiro
2001-08-01
The ESR spectra of radicals obtained by electrolytic reduction of 4,4-dimethylanthracene-1,9,10 (4H)-trione ( 1) and the regioisomeric quinones 8-acetyloxymethyl-4,4,5-trimethyl- ( 2), and 5-acetyloxy-methyl-4,4,8-trimethyl-(4H)-1,9,10-anthracenetrione ( 3) were measured in DMSO and analyzed by quantum chemical calculations. The electrochemistry of these compounds was characterized using cyclic voltammetry, in DMSO and DMF solvents and compared with nifurtimox. The quinones were also reduced by microsomal NADPH-cytochrome P-450 reductase and the corresponding radicals species were also detected by ESR spectroscopy. AM1, INDO, and ADF calculations were performed to obtain the optimized geometries, theoretical hyperfine constants, and spin distributions, respectively. Density functional theory was used to rationalize the reduction potential of these compounds.
Directory of Open Access Journals (Sweden)
Vita Solomko
2016-01-01
Full Text Available The energetic structures and conformations of trimethine cyanine dye molecules were investigated. For research, group theoretical and quantum chemical calculation methods were used. The theoretical group analysis of electronic and vibrational structure of molecules was carried out. Also, the energetic structures and conformations of the molecule of this dye were studied. Research shows that the investigated molecule may reside in three different conformational states, one of which is highly symmetric (symmetry C2v and the other two with low symmetry. The third conformer is characterized by lowering of binding energy of the electronic system by 0.23 eV, and the long-wavelength absorption band is shifted to lower energies. Also the group theoretical analysis of the trimethine cyanine molecule had allowed systematizing the vibrational and electronic quantum transitions and identifying the bands in the absorption spectra. It is shown that the excitation of the molecule in S1-state causes trans-cis-isomerization. The presence of the barrier of ~0.1 eV allows the fluorescence process to compete with isomerization process, but isomerization causes a decrease in the fluorescence quantum yield of the dye.
Quantum dynamic imaging theoretical and numerical methods
Ivanov, Misha
2011-01-01
Studying and using light or "photons" to image and then to control and transmit molecular information is among the most challenging and significant research fields to emerge in recent years. One of the fastest growing areas involves research in the temporal imaging of quantum phenomena, ranging from molecular dynamics in the femto (10-15s) time regime for atomic motion to the atto (10-18s) time scale of electron motion. In fact, the attosecond "revolution" is now recognized as one of the most important recent breakthroughs and innovations in the science of the 21st century. A major participant in the development of ultrafast femto and attosecond temporal imaging of molecular quantum phenomena has been theory and numerical simulation of the nonlinear, non-perturbative response of atoms and molecules to ultrashort laser pulses. Therefore, imaging quantum dynamics is a new frontier of science requiring advanced mathematical approaches for analyzing and solving spatial and temporal multidimensional partial differ...
A group theoretic approach to quantum information
Hayashi, Masahito
2017-01-01
This textbook is the first one addressing quantum information from the viewpoint of group symmetry. Quantum systems have a group symmetrical structure. This structure enables to handle systematically quantum information processing. However, there is no other textbook focusing on group symmetry for quantum information although there exist many textbooks for group representation. After the mathematical preparation of quantum information, this book discusses quantum entanglement and its quantification by using group symmetry. Group symmetry drastically simplifies the calculation of several entanglement measures although their calculations are usually very difficult to handle. This book treats optimal information processes including quantum state estimation, quantum state cloning, estimation of group action and quantum channel etc. Usually it is very difficult to derive the optimal quantum information processes without asymptotic setting of these topics. However, group symmetry allows to derive these optimal solu...
DEFF Research Database (Denmark)
Abdali, Salim; Jensen, Morten Østergaard; Bohr, Henrik
2003-01-01
This paper describes a theoretical and experimental study of [Leu]enkephalin conformations with respect to the quantum estates of the atomic structure of the peptide. Results from vibrational absorption measurements and quantum calculations are used to outline a quantum picture and to assign vibr...
Banerjee, Subhashish; Alok, Ashutosh Kumar; Srikanth, R; Hiesmayr, Beatrix C
Correlations exhibited by neutrino oscillations are studied via quantum-information theoretic quantities. We show that the strongest type of entanglement, genuine multipartite entanglement, is persistent in the flavor changing states. We prove the existence of Bell-type nonlocal features, in both its absolute and genuine avatars. Finally, we show that a measure of nonclassicality, dissension, which is a generalization of quantum discord to the tripartite case, is nonzero for almost the entire range of time in the evolution of an initial electron-neutrino. Via these quantum-information theoretic quantities, capturing different aspects of quantum correlations, we elucidate the differences between the flavor types, shedding light on the quantum-information theoretic aspects of the weak force.
Energy Technology Data Exchange (ETDEWEB)
Banerjee, Subhashish; Alok, Ashutosh Kumar [Indian Institute of Technology Jodhpur, Jodhpur (India); Srikanth, R. [Poornaprajna Institute of Scientific Research, Banglore (India); Hiesmayr, Beatrix C. [University of Vienna, Vienna (Austria)
2015-10-15
Correlations exhibited by neutrino oscillations are studied via quantum-information theoretic quantities. We show that the strongest type of entanglement, genuine multipartite entanglement, is persistent in the flavor changing states. We prove the existence of Bell-type nonlocal features, in both its absolute and genuine avatars. Finally, we show that a measure of nonclassicality, dissension, which is a generalization of quantum discord to the tripartite case, is nonzero for almost the entire range of time in the evolution of an initial electron-neutrino. Via these quantum-information theoretic quantities, capturing different aspects of quantum correlations, we elucidate the differences between the flavor types, shedding light on the quantum-information theoretic aspects of the weak force. (orig.)
Group Theoretical Approach for Controlled Quantum Mechanical Systems
National Research Council Canada - National Science Library
Tarn, Tzyh-Jong
2007-01-01
The aim of this research is the study of controllability of quantum mechanical systems and feedback control of de-coherence in order to gain an insight on the structure of control of quantum systems...
A quantum-information theoretic analysis of three-flavor neutrino oscillations
Energy Technology Data Exchange (ETDEWEB)
Banerjee, Subhashish, E-mail: subhashish@iitj.ac.in; Alok, Ashutosh Kumar, E-mail: akalok@iitj.ac.in [Indian Institute of Technology Jodhpur, 342011, Jodhpur (India); Srikanth, R., E-mail: srik@poornaprajna.org [Poornaprajna Institute of Scientific Research, Sadashivnagar, 560080, Banglore (India); Hiesmayr, Beatrix C., E-mail: Beatrix.Hiesmayr@univie.ac.at [University of Vienna, Boltzmanngasse 5, 1090, Vienna (Austria)
2015-10-13
Correlations exhibited by neutrino oscillations are studied via quantum-information theoretic quantities. We show that the strongest type of entanglement, genuine multipartite entanglement, is persistent in the flavor changing states. We prove the existence of Bell-type nonlocal features, in both its absolute and genuine avatars. Finally, we show that a measure of nonclassicality, dissension, which is a generalization of quantum discord to the tripartite case, is nonzero for almost the entire range of time in the evolution of an initial electron-neutrino. Via these quantum-information theoretic quantities, capturing different aspects of quantum correlations, we elucidate the differences between the flavor types, shedding light on the quantum-information theoretic aspects of the weak force.
Theoretically extensible quantum digital signature with starlike cluster states
Yang, Yu-Guang; Liu, Zhi-Chao; Li, Jian; Chen, Xiu-Bo; Zuo, Hui-Juan; Zhou, Yi-Hua; Shi, Wei-Min
2017-01-01
Chen et al. (Phys Rev A 73:012303, 2006) constructed this "starlike cluster" state, which involves one qubit located at the center and n neighboring two-qubit arms. This genuine entangled state has been used for the construction of 2D and 3D cluster states, topological one-way computation, and dynamical quantum secret sharing. In this paper, we investigate the usefulness of this starlike cluster state and propose a theoretically extensible quantum digital signature scheme. The proposed scheme can be theoretically generalized to more than three participants. Moreover, it retains the merits of no requirements such as authenticated quantum channels and long-term quantum memory. We also give a security proof for the proposed scheme against repudiation and forgery.
Energy Technology Data Exchange (ETDEWEB)
Dardi, P.S.
1984-11-01
Within the very broad field of molecular dynamics, we have concentrated on two simple yet important systems. The systems are simple enough so that they are adequately described with a single Born-Oppenheimer potential energy surface and that the dynamics can be calculated accurately. They are important because they give insight into solving more complicated systems. First we discuss H + H/sub 2/ reactive scattering. We present an exact formalism for atom-diatom reactive scattering which avoids the problem of finding a coordinate system appropriate for both reactants and products. We present computational results for collinear H + H/sub 2/ reactive scattering which agree very well with previous calculations. We also present a coupled channel distorted wave Born approximation for atom-diatom reactive scattering which we show is a first order approximation to our exact formalism. We present coupled channel DWBA results for three dimensional H + H/sub 2/ reactive scattering. The second system is an isolated HF molecule in an intense laser field. Using classical trajectories and quantum dynamics, we look at energy absorbed and transition probabilities as a function of the laser pulse time and also averaged over the pulse time. Calculations are performed for both rotating and nonrotating HF. We examine one and two photon absorption about the fundamental frequency, multiphoton absorption, and overtone absorption. 127 references, 31 figures, 12 tables.
Energy Technology Data Exchange (ETDEWEB)
Grohmann, Thomas
2012-05-31
In this thesis the wave packet dynamics of nuclear spin isomers of polyatomic molecules after interaction with static and time-dependent magnetic fields and moderate intense nonresonant laser pulses is investigated. In particular, the process of inducing (internal) molecular rotation as well as alignment of molecules by manipulating their rotational or rotational-torsional degrees of freedom is studied. In the first part of the thesis all theoretical concepts for identifying nuclear spin isomers and for describing their quantum dynamics will be discussed. Especially the symmetrization postulate and themolecular symmetry group will be introduced and illustrated for some examples of molecules. These concepts will be extended to the case of identifying nuclear spin isomers in the presence of an external field. In the second part it is shown for nitromethane that magnetic fields are able to induce unidirectional rotations in opposite directions for different nuclear spin isomers of molecules containing methyl groups if the dipolar interaction is included. Additionally, it is demonstrated that different nuclear spin isomers of a chemical compound may show different alignment after the interaction with a moderate intense laser pulse. As shown for the rigid symmetric top propadien and the rigid asymmetric tops ethene and analogues, distinct pairs of nuclear spin isomers show at certain points in time a complementary behavior: while one isomer is showing alignment the partner isomer is showing anti-alignment. Moreover, it is illustrated that not every nuclear spin isomer can be aligned equally efficient. The alignment of non-rigid molecules is considered as well. As an example for a molecule with feasible torsion in the electronic ground state, the alignment of diboron tetrafluoride is investigated. It becomes apparent that not only rotational but also the torsional dynamics of the molecules is nuclear spin selective; different nuclear spin isomers have at distinct points
Information-theoretic implications of quantum causal structures.
Chaves, Rafael; Majenz, Christian; Gross, David
2015-01-06
It is a relatively new insight of classical statistics that empirical data can contain information about causation rather than mere correlation. First algorithms have been proposed that are capable of testing whether a presumed causal relationship is compatible with an observed distribution. However, no systematic method is known for treating such problems in a way that generalizes to quantum systems. Here, we describe a general algorithm for computing information-theoretic constraints on the correlations that can arise from a given causal structure, where we allow for quantum systems as well as classical random variables. The general technique is applied to two relevant cases: first, we show that the principle of information causality appears naturally in our framework and go on to generalize and strengthen it. Second, we derive bounds on the correlations that can occur in a networked architecture, where a set of few-body quantum systems is distributed among some parties.
Theoretical physics 7 quantum mechanics : methods and applications
Nolting, Wolfgang
2017-01-01
This textbook offers a clear and comprehensive introduction to methods and applications in quantum mechanics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, thus developing the understanding of quantized states further on. The first part of the book introduces the quantum theory of angular momentum and approximation methods. More complex themes are covered in the second part of the book, which describes multiple particle systems and scattering theory. Ideally suited to undergraduate students with some grounding in the basics of quantum mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this seri...
Theoretical Investigations of Optical Origins of Fluorescent Graphene Quantum Dots
Jingang Wang; Shuo Cao; Yong Ding; Fengcai Ma; Wengang Lu; Mengtao Sun
2016-01-01
The optical properties of graphene quantum dots (GQDs) were investigated theoretically. We focused on the photoinduced charge transfer and electron-hole coherence of single-layer graphene in the electronic transitions in the visible regions. Surface functionalization with donor or acceptor groups produced a red shift in the absorption spectrum, and electrons and holes were highly delocalized. The recombination of excited, well-separated electron-hole (e?h) pairs can result in enhanced fluores...
Theoretical studies of chemical reaction dynamics
Energy Technology Data Exchange (ETDEWEB)
Schatz, G.C. [Argonne National Laboratory, IL (United States)
1993-12-01
This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.
Algebraic probability-theoretic characterization of quantum correlations
Yan, Bin
2017-11-01
Quantum entanglement and nonlocality are inequivalent notions: There exist entangled states that nevertheless admit local-realistic interpretations. This paper studies a special class of local-hidden-variable theories, in which the linear structure of quantum measurement operators is preserved. It has been proven that a quantum state has such linear hidden-variable representations if, and only if, it is not entangled. Separable states are known to admit nonclassical correlations as well, which are captured by quantum discord and related measures. In the unified framework presented in this paper, zero-discordant states are characterized as the only states that admit fully consistent classical probability representations. Possible generalization of this framework to the quasiprobability representation of multipartite quantum states is also discussed.
Quantum Hall effects recent theoretical and experimental developments
Ezawa, Zyun Francis
2013-01-01
Enthusiasm for research on the quantum Hall effect (QHE) is unbounded. The QHE is one of the most fascinating and beautiful phenomena in all branches of physics. Tremendous theoretical and experimental developments are still being made in this sphere. Composite bosons, composite fermions and anyons were among distinguishing ideas in the original edition. In the 2nd edition, fantastic phenomena associated with the interlayer phase coherence in the bilayer system were extensively described. The microscopic theory of the QHE was formulated based on the noncommutative geometry. Furthermore, the unconventional QHE in graphene was reviewed, where the electron dynamics can be treated as relativistic Dirac fermions and even the supersymmetric quantum mechanics plays a key role. In this 3rd edition, all chapters are carefully reexamined and updated. A highlight is the new chapter on topological insulators. Indeed, the concept of topological insulator stems from the QHE. Other new topics are recent prominent experime...
Information–theoretic implications of quantum causal structures
DEFF Research Database (Denmark)
Chaves, Rafael; Majenz, Christian; Gross, David
2015-01-01
. However, no systematic method is known for treating such problems in a way that generalizes to quantum systems. Here, we describe a general algorithm for computing information–theoretic constraints on the correlations that can arise from a given causal structure, where we allow for quantum systems as well......It is a relatively new insight of classical statistics that empirical data can contain information about causation rather than mere correlation. First algorithms have been proposed that are capable of testing whether a presumed causal relationship is compatible with an observed distribution...... as classical random variables. The general technique is applied to two relevant cases: first, we show that the principle of information causality appears naturally in our framework and go on to generalize and strengthen it. Second, we derive bounds on the correlations that can occur in a networked architecture...
Energy Technology Data Exchange (ETDEWEB)
Lopes, E.M., E-mail: eldermantovani@yahoo.com.br [Departamento de Física, Química e Biologia, Universidade Estadual Paulista, C. P. 266, Presidente Prudente, São Paulo 17700-000 (Brazil); César, D.F. [Departamento de Física, Universidade Federal de São Carlos, C. P. 676, São Carlos, São Paulo (Brazil); Franchello, F.; Duarte, J.L.; Dias, I.F.L.; Laureto, E. [Departamento de Física, Universidade Estadual de Londrina, C. P. 6001, Londrina, Paraná (Brazil); Elias, D.C.; Pereira, M.V.M.; Guimarães, P.S.S. [Departamento de Física, Instituto de Ciências Exatas, Universidade Federal de Minas Gerais, C. P. 702, Belo Horizonte, Minas Gerais (Brazil); Quivy, A.A. [Laboratório de Novos Materiais Semicondutores, Instituto de Física, Universidade de São Paulo, C. P. 66318, São Paulo (Brazil)
2013-12-15
This paper discusses the theoretical and experimental results obtained for the excitonic binding energy (E{sub b}) in a set of single and coupled double quantum wells (SQWs and CDQWs) of GaAs/AlGaAs with different Al concentrations (Al%) and inter-well barrier thicknesses. To obtain the theoretical E{sub b} the method proposed by Mathieu, Lefebvre and Christol (MLC) was used, which is based on the idea of fractional-dimension space, together with the approach proposed by Zhao et al., which extends the MLC method for application in CDQWs. Through magnetophotoluminescence (MPL) measurements performed at 4 K with magnetic fields ranging from 0 T to 12 T, the diamagnetic shift curves were plotted and adjusted using two expressions: one appropriate to fit the curve in the range of low intensity fields and another for the range of high intensity fields, providing the experimental E{sub b} values. The effects of increasing the Al% and the inter-well barrier thickness on E{sub b} are discussed. The E{sub b} reduction when going from the SQW to the CDQW with 5 Å inter-well barrier is clearly observed experimentally for 35% Al concentration and this trend can be noticed even for concentrations as low as 25% and 15%, although the E{sub b} variations in these latter cases are within the error bars. As the Zhao's approach is unable to describe this effect, the wave functions and the probability densities for electrons and holes were calculated, allowing us to explain this effect as being due to a decrease in the spatial superposition of the wave functions caused by the thin inter-well barrier. -- Highlights: • Magnetophotoluminescence results from coupled double quantum wells are reported. • Theoretical and experimental values for excitonic binding energy (E{sub b}) are obtained. • The effects of increasing the inter-well barrier height and thickness on E{sub b} are discussed. • An E{sub b} reduction is observed when going from zero to the 5 Å inter-well barrier
Theoretical analysis of quantum ghost imaging through turbulence
Energy Technology Data Exchange (ETDEWEB)
Chan, Kam Wai Clifford [Rochester Optical Manufacturing Company, 1260 Lyell Avenue, Rochester, New York 14606 (United States); Simon, D. S.; Sergienko, A. V. [Department of Electrical and Computer Engineering, Boston University, Boston, Massachusetts 02215 (United States); Hardy, Nicholas D.; Shapiro, Jeffrey H. [Research Laboratory of Electronics, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139 (United States); Dixon, P. Ben; Howland, Gregory A.; Howell, John C.; Eberly, Joseph H. [Department of Physics and Astronomy, University of Rochester, Rochester, New York 14627 (United States); O' Sullivan, Malcolm N.; Rodenburg, Brandon [Institute of Optics, University of Rochester, Rochester, New York 14627 (United States); Boyd, Robert W. [Department of Physics and Astronomy, University of Rochester, Rochester, New York 14627 (United States); Institute of Optics, University of Rochester, Rochester, New York 14627 (United States); Department of Physics, University of Ottawa, Ottawa, Ontario K1N 6N5 (Canada)
2011-10-15
Atmospheric turbulence generally affects the resolution and visibility of an image in long-distance imaging. In a recent quantum ghost imaging experiment [P. B. Dixon et al., Phys. Rev. A 83, 051803 (2011)], it was found that the effect of the turbulence can nevertheless be mitigated under certain conditions. This paper gives a detailed theoretical analysis to the setup and results reported in the experiment. Entangled photons with a finite correlation area and a turbulence model beyond the phase screen approximation are considered.
Theoretical Investigations of Optical Origins of Fluorescent Graphene Quantum Dots
Wang, Jingang; Cao, Shuo; Ding, Yong; Ma, Fengcai; Lu, Wengang; Sun, Mengtao
2016-04-01
The optical properties of graphene quantum dots (GQDs) were investigated theoretically. We focused on the photoinduced charge transfer and electron-hole coherence of single-layer graphene in the electronic transitions in the visible regions. Surface functionalization with donor or acceptor groups produced a red shift in the absorption spectrum, and electrons and holes were highly delocalized. The recombination of excited, well-separated electron-hole (e-h) pairs can result in enhanced fluorescence. This fluorescence enhancement by surface functionalization occurs because of the decreased symmetry of the graphene resulting from the roughened structure of the surface-functionalized GQDs.
Theoretical Investigations of Optical Origins of Fluorescent Graphene Quantum Dots
Wang, Jingang; Cao, Shuo; Ding, Yong; Ma, Fengcai; Lu, Wengang; Sun, Mengtao
2016-01-01
The optical properties of graphene quantum dots (GQDs) were investigated theoretically. We focused on the photoinduced charge transfer and electron-hole coherence of single-layer graphene in the electronic transitions in the visible regions. Surface functionalization with donor or acceptor groups produced a red shift in the absorption spectrum, and electrons and holes were highly delocalized. The recombination of excited, well-separated electron-hole (e–h) pairs can result in enhanced fluorescence. This fluorescence enhancement by surface functionalization occurs because of the decreased symmetry of the graphene resulting from the roughened structure of the surface-functionalized GQDs. PMID:27094439
Macroscopic Quantum-Type Potentials in Theoretical Systems Biology
Directory of Open Access Journals (Sweden)
Laurent Nottale
2013-12-01
Full Text Available We review in this paper the use of the theory of scale relativity and fractal space-time as a tool particularly well adapted to the possible development of a future genuine systems theoretical biology. We emphasize in particular the concept of quantum-type potentials, since, in many situations, the effect of the fractality of space—or of the underlying medium—can be reduced to the addition of such a potential energy to the classical equations of motion. Various equivalent representations—geodesic, quantum-like, fluid mechanical, stochastic—of these equations are given, as well as several forms of generalized quantum potentials. Examples of their possible intervention in high critical temperature superconductivity and in turbulence are also described, since some biological processes may be similar in some aspects to these physical phenomena. These potential extra energy contributions could have emerged in biology from the very fractal nature of the medium, or from an evolutive advantage, since they involve spontaneous properties of self-organization, morphogenesis, structuration and multi-scale integration. Finally, some examples of applications of the theory to actual biological-like processes and functions are also provided.
Macroscopic quantum-type potentials in theoretical systems biology.
Nottale, Laurent
2013-12-30
We review in this paper the use of the theory of scale relativity and fractal space-time as a tool particularly well adapted to the possible development of a future genuine systems theoretical biology. We emphasize in particular the concept of quantum-type potentials, since, in many situations, the effect of the fractality of space-or of the underlying medium-can be reduced to the addition of such a potential energy to the classical equations of motion. Various equivalent representations-geodesic, quantum-like, fluid mechanical, stochastic-of these equations are given, as well as several forms of generalized quantum potentials. Examples of their possible intervention in high critical temperature superconductivity and in turbulence are also described, since some biological processes may be similar in some aspects to these physical phenomena. These potential extra energy contributions could have emerged in biology from the very fractal nature of the medium, or from an evolutive advantage, since they involve spontaneous properties of self-organization, morphogenesis, structuration and multi-scale integration. Finally, some examples of applications of the theory to actual biological-like processes and functions are also provided.
Yokogawa, Daisuke; Ono, Kohei; Sato, Hirofumi; Sakaki, Shigeyoshi
2011-11-14
The ligand exchange process of cis-platin in aqueous solution was studied using RISM-SCF-SEDD (reference interaction site model-self-consistent field with spatial electron density distribution) method, a hybrid approach of quantum chemistry and statistical mechanics. The analytical nature of RISM theory enables us to compute accurate reaction free energy in aqueous solution based on CCSD(T), together with the microscopic solvation structure around the complex. We found that the solvation effect is indispensable to promote the dissociation of the chloride anion from the complex.
Quantum confined Stark effect in Gaussian quantum wells: A tight-binding study
Energy Technology Data Exchange (ETDEWEB)
Ramírez-Morales, A.; Martínez-Orozco, J. C.; Rodríguez-Vargas, I. [Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calzada Solidaridad Esquina Con Paseo La Bufa S/N, 98060 Zacatecas, Zac. (Mexico)
2014-05-15
The main characteristics of the quantum confined Stark effect (QCSE) are studied theoretically in quantum wells of Gaussian profile. The semi-empirical tight-binding model and the Green function formalism are applied in the numerical calculations. A comparison of the QCSE in quantum wells with different kinds of confining potential is presented.
Quantum field theoretic behavior of a deterministic cellular automaton
Hooft, G. 't; Isler, K.; Kalitzin, S.
1992-01-01
A certain class of cellular automata in 1 space + 1 time dimension is shown to be closely related to quantum field theories containing Dirac fermions. In the massless case this relation can be studied analytically, while the introduction of Dirac mass requires numerical simulations. We show that in
Jooya, Hossein Z; Reihani, Kamran; Chu, Shih-I
2016-11-21
We propose a graph-theoretical formalism to study generic circuit quantum electrodynamics systems consisting of a two level qubit coupled with a single-mode resonator in arbitrary coupling strength regimes beyond rotating-wave approximation. We define colored-weighted graphs, and introduce different products between them to investigate the dynamics of superconducting qubits in transverse, longitudinal, and bidirectional coupling schemes. The intuitive and predictive picture provided by this method, and the simplicity of the mathematical construction, are demonstrated with some numerical studies of the multiphoton resonance processes and quantum interference phenomena for the superconducting qubit systems driven by intense ac fields.
Information-theoretic limitations on approximate quantum cloning and broadcasting
Lemm, Marius; Wilde, Mark M.
2017-07-01
We prove quantitative limitations on any approximate simultaneous cloning or broadcasting of mixed states. The results are based on information-theoretic (entropic) considerations and generalize the well-known no-cloning and no-broadcasting theorems. We also observe and exploit the fact that the universal cloning machine on the symmetric subspace of n qudits and symmetrized partial trace channels are dual to each other. This duality manifests itself both in the algebraic sense of adjointness of quantum channels and in the operational sense that a universal cloning machine can be used as an approximate recovery channel for a symmetrized partial trace channel and vice versa. The duality extends to give control of the performance of generalized universal quantum cloning machines (UQCMs) on subspaces more general than the symmetric subspace. This gives a way to quantify the usefulness of a priori information in the context of cloning. For example, we can control the performance of an antisymmetric analog of the UQCM in recovering from the loss of n -k fermionic particles.
Quantum field theory and coalgebraic logic in theoretical computer science.
Basti, Gianfranco; Capolupo, Antonio; Vitiello, Giuseppe
2017-11-01
We suggest that in the framework of the Category Theory it is possible to demonstrate the mathematical and logical dual equivalence between the category of the q-deformed Hopf Coalgebras and the category of the q-deformed Hopf Algebras in quantum field theory (QFT), interpreted as a thermal field theory. Each pair algebra-coalgebra characterizes a QFT system and its mirroring thermal bath, respectively, so to model dissipative quantum systems in far-from-equilibrium conditions, with an evident significance also for biological sciences. Our study is in fact inspired by applications to neuroscience where the brain memory capacity, for instance, has been modeled by using the QFT unitarily inequivalent representations. The q-deformed Hopf Coalgebras and the q-deformed Hopf Algebras constitute two dual categories because characterized by the same functor T, related with the Bogoliubov transform, and by its contravariant application T op , respectively. The q-deformation parameter is related to the Bogoliubov angle, and it is effectively a thermal parameter. Therefore, the different values of q identify univocally, and label the vacua appearing in the foliation process of the quantum vacuum. This means that, in the framework of Universal Coalgebra, as general theory of dynamic and computing systems ("labelled state-transition systems"), the so labelled infinitely many quantum vacua can be interpreted as the Final Coalgebra of an "Infinite State Black-Box Machine". All this opens the way to the possibility of designing a new class of universal quantum computing architectures based on this coalgebraic QFT formulation, as its ability of naturally generating a Fibonacci progression demonstrates. Copyright © 2017 Elsevier Ltd. All rights reserved.
Directory of Open Access Journals (Sweden)
Jutta Erika Helga Köhler
2013-01-01
Full Text Available Four highly ordered hydrogen-bonded models of β-cyclodextrin (β-CD and its inclusion complex with benzene were investigated by three different theoretical methods: classical quantum mechanics (QM on AM1 and on the BP/TZVP-DISP3 level of approximation, and thirdly by classical molecular dynamics simulations (MD at different temperatures (120 K and 273 to 300 K. The hydrogen bonds at the larger O2/O3 rim of empty β-CDs prefer the right-hand orientation, e.g., O3-H…O2-H in the same glucose unit and bifurcated towards …O4 and O3 of the next glucose unit on the right side. On AM1 level the complex energy was −2.75 kcal mol−1 when the benzene molecule was located parallel inside the β-CD cavity and −2.46 kcal mol−1 when it was positioned vertically. The AM1 HOMO/LUMO gap of the empty β-CD with about 12 eV is lowered to about 10 eV in the complex, in agreement with data from the literature. AM1 IR spectra displayed a splitting of the O–H frequencies of cyclodextrin upon complex formation. At the BP/TZVP-DISP3 level the parallel and vertical positions from the starting structures converged to a structure where benzene assumes a more oblique position (−20.16 kcal mol−1 and −20.22 kcal mol−1, resp. as was reported in the literature. The character of the COSMO-RS σ-surface of β-CD was much more hydrophobic on its O6 rim than on its O2/O3 side when all hydrogen bonds were arranged in a concerted mode.This static QM picture of the β-CD/benzene complex at 0 K was extended by MD simulations. At 120 K benzene was mobile but always stayed inside the cavity of β-CD. The trajectories at 273, 280, 290 and 300 K certainly no longer displayed the highly ordered hydrogen bonds of β-CD and benzene occupied many different positions inside the cavity, before it left the β-CD finally at its O2/O3 side.
Studies in quantum field theory
Energy Technology Data Exchange (ETDEWEB)
Bender, C.M.; Mandula, J.E.; Shrauner, J.E.
1982-03-05
Washington University is currently conducting research in many areas of high energy theoretical and mathematical physics. These areas include: strong-coupling approximation; classical solutions of non-Abelian gauge theories; mean-field approximation in quantum field theory; path integral and coherent state representations in quantum field theory; lattice gauge calculations; the nature of perturbation theory in large orders; quark condensation in QCD; chiral symmetry breaking; the l/N expansion in quantum field theory; effective potential and action in quantum field theories, including QCD.
Theoretical study (ab initio and DFT methods) on acidic dissociation ...
African Journals Online (AJOL)
Analytical measurement of materials requires exact knowledge of their acid dissociation constant (pKa) values. In recent years, quantum mechanical calculations have been extensively used to study of acidities in the aqueous solutions and the results were compared with the experimental values. In this study, a theoretical ...
Theoretical Advanced Study Institute: 2014
Energy Technology Data Exchange (ETDEWEB)
DeGrand, Thomas [Univ. of Colorado, Boulder, CO (United States)
2016-08-17
The Theoretical Advanced Study Institute (TASI) was held at the University of Colorado, Boulder, during June 2-27, 2014. The topic was "Journeys through the Precision Frontier: Amplitudes for Colliders." The organizers were Professors Lance Dixon (SLAC) and Frank Petriello (Northwestern and Argonne). There were fifty-one students. Nineteen lecturers gave sixty seventy-five minute lectures. A Proceedings was published. This TASI was unique for its large emphasis on methods for calculating amplitudes. This was embedded in a program describing recent theoretical and phenomenological developments in particle physics. Topics included introductions to the Standard Model, to QCD (both in a collider context and on the lattice), effective field theories, Higgs physics, neutrino interactions, an introduction to experimental techniques, and cosmology.
A Quantum Theoretical Explanation for Probability Judgment Errors
Busemeyer, Jerome R.; Pothos, Emmanuel M.; Franco, Riccardo; Trueblood, Jennifer S.
2011-01-01
A quantum probability model is introduced and used to explain human probability judgment errors including the conjunction and disjunction fallacies, averaging effects, unpacking effects, and order effects on inference. On the one hand, quantum theory is similar to other categorization and memory models of cognition in that it relies on vector…
Theoretical studies of combustion dynamics
Energy Technology Data Exchange (ETDEWEB)
Bowman, J.M. [Emory Univ., Atlanta, GA (United States)
1993-12-01
The basic objectives of this research program are to develop and apply theoretical techniques to fundamental dynamical processes of importance in gas-phase combustion. There are two major areas currently supported by this grant. One is reactive scattering of diatom-diatom systems, and the other is the dynamics of complex formation and decay based on L{sup 2} methods. In all of these studies, the authors focus on systems that are of interest experimentally, and for which potential energy surfaces based, at least in part, on ab initio calculations are available.
Phase space picture of quantum mechanics group theoretical approach
Kim, Y S
1991-01-01
This book covers the theory and applications of the Wigner phase space distribution function and its symmetry properties. The book explains why the phase space picture of quantum mechanics is needed, in addition to the conventional Schrödinger or Heisenberg picture. It is shown that the uncertainty relation can be represented more accurately in this picture. In addition, the phase space picture is shown to be the natural representation of quantum mechanics for modern optics and relativistic quantum mechanics of extended objects.
A theoretical study on seasonality.
Schmal, Christoph; Myung, Jihwan; Herzel, Hanspeter; Bordyugov, Grigory
2015-01-01
In addition to being endogenous, a circadian system must be able to communicate with the outside world and align its rhythmicity to the environment. As a result of such alignment, external Zeitgebers can entrain the circadian system. Entrainment expresses itself in coinciding periods of the circadian oscillator and the Zeitgeber and a stationary phase difference between them. The range of period mismatches between the circadian system and the Zeitgeber that Zeitgeber can overcome to entrain the oscillator is called an entrainment range. The width of the entrainment range usually increases with increasing Zeitgeber strength, resulting in a wedge-like Arnold tongue. This classical view of entrainment does not account for the effects of photoperiod on entrainment. Zeitgebers with extremely small or large photoperiods are intuitively closer to constant environments than equinoctial Zeitgebers and hence are expected to produce a narrower entrainment range. In this paper, we present theoretical results on entrainment under different photoperiods. We find that in the photoperiod-detuning parameter plane, the entrainment zone is shaped in the form of a skewed onion. The bottom and upper points of the onion are given by the free-running periods in DD and LL, respectively. The widest entrainment range is found near photoperiods of 50%. Within the onion, we calculated the entrainment phase that varies over a range of 12 h. The results of our theoretical study explain the experimentally observed behavior of the entrainment phase in dependence on the photoperiod.
THEORETICAL ASPECTS OF FILMMUSIC STUDY
Directory of Open Access Journals (Sweden)
Egorova Tatiana K.
2014-04-01
Full Text Available In this article, author analyzes the theoretical aspects of the film music study taking into account with modern realities in the development of world film-process and attempts to its scientific understanding. Need for innovation in this area is long overdue, because the existing on this topic nonfiction no longer meets the new aesthetic and art-practical achievements and innovations in the film music development at the XXI century. Related to the phenomenon of music in screen arts a number of new terms and concepts require a certain adjustment as well. Their range of action is not yet fully defined. Author of the article offered her version of their content-semantic interpretation (largely experimental designed to promote new research methods for the film music study.
Quantum-chemical studies on porphyrins, fullerenes and carbon nanostructures
Loboda, Oleksandr
2014-01-01
This book presents theoretical studies of electronic structure, optical and spectroscopic properties of a number of compounds. It presents new, faster calculation methods for applications in quantum-chemical theory of electronic structures.
A measure theoretical approach to quantum stochastic processes
Energy Technology Data Exchange (ETDEWEB)
Waldenfels, Wilhelm von
2014-04-01
Authored by a leading researcher in the field. Self-contained presentation of the subject matter. Examines a number of worked examples in detail. This monograph takes as starting point that abstract quantum stochastic processes can be understood as a quantum field theory in one space and in one time coordinate. As a result it is appropriate to represent operators as power series of creation and annihilation operators in normal-ordered form, which can be achieved using classical measure theory. Considering in detail four basic examples (e.g. a two-level atom coupled to a heat bath of oscillators), in each case the Hamiltonian of the associated one-parameter strongly continuous group is determined and the spectral decomposition is explicitly calculated in the form of generalized eigen-vectors. Advanced topics include the theory of the Hudson-Parthasarathy equation and the amplified oscillator problem. To that end, a chapter on white noise calculus has also been included.
A measure theoretical approach to quantum stochastic processes
Von Waldenfels, Wilhelm
2014-01-01
This monograph takes as starting point that abstract quantum stochastic processes can be understood as a quantum field theory in one space and in one time coordinate. As a result it is appropriate to represent operators as power series of creation and annihilation operators in normal-ordered form, which can be achieved using classical measure theory. Considering in detail four basic examples (e.g. a two-level atom coupled to a heat bath of oscillators), in each case the Hamiltonian of the associated one-parameter strongly continuous group is determined and the spectral decomposition is explicitly calculated in the form of generalized eigen-vectors. Advanced topics include the theory of the Hudson-Parthasarathy equation and the amplified oscillator problem. To that end, a chapter on white noise calculus has also been included.
A quantum theoretical approach to information processing in neural networks
Barahona da Fonseca, José; Barahona da Fonseca, Isabel; Suarez Araujo, Carmen Paz; Simões da Fonseca, José
2000-05-01
A reinterpretation of experimental data on learning was used to formulate a law on data acquisition similar to the Hamiltonian of a mechanical system. A matrix of costs in decision making specifies values attributable to a barrier that opposed to hypothesis formation about decision making. The interpretation of the encoding costs as frequencies of oscillatory phenomena leads to a quantum paradigm based in the models of photoelectric effect as well as of a particle against a potential barrier. Cognitive processes are envisaged as complex phenomena represented by structures linked by valence bounds. This metaphor is used to find some prerequisites to certain types of conscious experience as well as to find an explanation for some pathological distortions of cognitive operations as they are represented in the context of the isolobal model. Those quantum phenomena are understood as representing an analogue programming for specific special purpose computations. The formation of complex chemical structures within the context of isolobal theory is understood as an analog quantum paradigm for complex cognitive computations.
Theoretical studies of molecular interactions
Energy Technology Data Exchange (ETDEWEB)
Lester, W.A. Jr. [Univ. of California, Berkeley (United States)
1993-12-01
This research program is directed at extending fundamental knowledge of atoms and molecules including their electronic structure, mutual interaction, collision dynamics, and interaction with radiation. The approach combines the use of ab initio methods--Hartree-Fock (HF) multiconfiguration HF, configuration interaction, and the recently developed quantum Monte Carlo (MC)--to describe electronic structure, intermolecular interactions, and other properties, with various methods of characterizing inelastic and reaction collision processes, and photodissociation dynamics. Present activity is focused on the development and application of the QMC method, surface catalyzed reactions, and reorientation cross sections.
Vibrational and theoretical study of selected diacetylenes.
Roman, Maciej; Baranska, Malgorzata
2013-11-01
Six commonly used disubstituted diacetylenes with short side-chains (RCCCCR, where R=CH2OH, CH2OPh, C(CH3)2OH, C(CH3)3, Si(CH3)3, and Ph) were analyzed using vibrational spectroscopy and quantum-chemical calculations to shed new light on structural and spectroscopic properties of these compounds. Prior to that the conformational analysis of diacetylenes was performed to search the Potential Energy Surface for low-energy minima. Theoretical investigations were followed by the potential energy distribution (PED) analysis to gain deeper insight into FT-Raman and FT-IR spectra that, in some cases, were recorded for the first time for the studied compounds. The analysis was focused mainly on spectral features of the diacetylene system sensitive to the substitution. Shifts of the characteristic bands and changes in bond lengths were observed when changing the substituent. Furthermore, Fermi resonance was observed in the vibrational spectra of some diacetylenes. FT-IR spectra were measured by using two methods, i.e. transmission (with KBr substrate) and Attenuated Total Reflection (ATR), showing the latter adequate and fast tool for IR measurements of diacetylenes. Additionally, Surface Enhanced Raman Spectroscopy (SERS) was applied for phenyl derivative for the first time to study its interaction with metallic nanoparticles that seems to be perpendicular. Copyright © 2013 Elsevier B.V. All rights reserved.
Theoretical investigation of moiré patterns in quantum images
Almeida, M. P.; Huguenin, J. A. O.; Souto Ribeiro, P. H.; Khoury, A. Z.
2006-05-01
Moiré patterns are produced when two periodic structures with different spatial frequencies are superposed. The transmission of the resulting structure gives rise to spatial beatings which are called moiré fringes. In classical optics, the interest in moiré fringes comes from the fact that the spatial beating given by the frequency difference gives information about details (high spatial frequency) of a given spatial structure. We show that moiré fringes can also arise in the spatial distribution of the coincidence count rate of twin photons from the parametric down-conversion, when spatial structures with different frequencies are placed in the path of each one of the twin beams. In other words, we demonstrate how moiré fringes can arise from quantum images.
Energy Technology Data Exchange (ETDEWEB)
Vetere, V
2002-09-15
This thesis is related to comparative studies of the chemical properties of molecular complexes containing lanthanide or actinide trivalent cations, in the context of the nuclear waste disposal. More precisely, our aim was a quantum chemical analysis of the metal-ligand bonding in such species. Various theoretical approaches were compared, for the inclusion of correlation (density functional theory, multiconfigurational methods) and of relativistic effects (relativistic scalar and 2-component Hamiltonians, relativistic pseudopotentials). The performance of these methods were checked by comparing computed structural properties to published experimental data, on small model systems: lanthanide and actinide tri-halides and on X{sub 3}M-L species (X=F, Cl; M=La, Nd, U; L = NH{sub 3}, acetonitrile, CO). We have thus shown the good performance of density functionals combined with a quasi-relativistic method, as well as of gradient-corrected functionals associated with relativistic pseudopotentials. In contrast, functionals including some part of exact exchange are less reliable to reproduce experimental trends, and we have given a possible explanation for this result . Then, a detailed analysis of the bonding has allowed us to interpret the discrepancies observed in the structural properties of uranium and lanthanides complexes, based on a covalent contribution to the bonding, in the case of uranium(III), which does not exist in the lanthanide(III) homologues. Finally, we have examined more sizeable systems, closer to experimental species, to analyse the influence of the coordination number, of the counter-ions and of the oxidation state of uranium, on the metal-ligand bonding. (author)
Physics in one dimension: theoretical concepts for quantum many-body systems.
Schönhammer, K
2013-01-09
Various sophisticated approximation methods exist for the description of quantum many-body systems. It was realized early on that the theoretical description can simplify considerably in one-dimensional systems and various exact solutions exist. The focus in this introductory paper is on fermionic systems and the emergence of the Luttinger liquid concept.
Quantum Wells, Wires and Dots Theoretical and Computational Physics of Semiconductor Nanostructures
Harrison, Paul
2011-01-01
Quantum Wells, Wires and Dots, 3rd Edition is aimed at providing all the essential information, both theoretical and computational, in order that the reader can, starting from essentially nothing, understand how the electronic, optical and transport properties of semiconductor heterostructures are calculated. Completely revised and updated, this text is designed to lead the reader through a series of simple theoretical and computational implementations, and slowly build from solid foundations, to a level where the reader can begin to initiate theoretical investigations or explanations of their
Quantum Phase Transitions in Quantum Dots
Rau, I. G.; Amasha, S.; Oreg, Y.; Goldhaber-Gordon, D.
2013-01-01
This review article describes theoretical and experimental advances in using quantum dots as a system for studying impurity quantum phase transitions and the non-Fermi liquid behavior at the quantum critical point.
Baumann, Gerd
2005-01-01
Mathematica for Theoretical Physics: Electrodynamics, Quantum Mechanics, General Relativity, and Fractals This second edition of Baumann's Mathematica® in Theoretical Physics shows readers how to solve physical problems and deal with their underlying theoretical concepts while using Mathematica® to derive numeric and symbolic solutions. Each example and calculation can be evaluated by the reader, and the reader can change the example calculations and adopt the given code to related or similar problems. The second edition has been completely revised and expanded into two volumes: The first volume covers classical mechanics and nonlinear dynamics. Both topics are the basis of a regular mechanics course. The second volume covers electrodynamics, quantum mechanics, relativity, and fractals and fractional calculus. New examples have been added and the representation has been reworked to provide a more interactive problem-solving presentation. This book can be used as a textbook or as a reference work, by student...
Theoretical studies of unconventional superconductors
Energy Technology Data Exchange (ETDEWEB)
Groensleth, Martin Sigurd
2008-07-01
This thesis presents four research papers. In the first three papers we have derived analytical results for the transport properties in unconventional superconductors and ferromagnetic systems with multiple broken symmetries. In Paper I and parts of Paper II we have studied tunneling transport between two non-unitary ferromagnetic spin-triplet superconductors, and found a novel interplay between ferromagnetism and superconductivity manifested in the Josephson effect as a spin- and charge-current in the absence of an applied voltage across the junction. The critical amplitudes of these currents can be adjusted by the relative magnetization direction on each side of the junction. Furthermore, in Paper II, we have found a way of controlling a spin-current between two ferromagnets with spin-orbit coupling. Paper III considers a junction consisting of a ferromagnet and a non-unitary ferromagnetic superconductor, and we show that the conductance spectra contains detailed information about the superconducting gaps and pairing symmetry of the Cooper-pairs. In the last paper we present a Monte Carlo study of an effective Hamiltonian describing orbital currents in the CuO2 layers of high-temperature superconductive cuprates. The model features two intrinsically anisotropic Ising models, coupled through an anisotropic next-nearest neighbor interaction, and an Ashkin-Teller nearest neighbor fourth order coupling. We have studied the specific heat anomaly, as well as the anomaly in the staggered magnetization associated with the orbital currents and its susceptibility. We have found that in a limited parameter regime, the specific heat anomaly is substantially suppressed, while the susceptibility has a non-analytical peak across the order-disorder transition. The model is therefore a candidate for describing the breakup of hidden order when crossing the pseudo-gap line on the under-doped side in the phase diagram of high-temperature superconductors. (Author) 64 refs., figs
Studies in quantum field theory. Progress report
Energy Technology Data Exchange (ETDEWEB)
Bender, C.M.; Shrauner, J.E.; Mandula, J.E.
The theoretical physics group at Washington University has been devoted to the solution of problems in theoretical and mathematical physics. All of the personnel on this task have a similar approach to their research in that they apply sophisticated analytical and numerical techniques to problems primarily in quantum field theory. Specifically, this group has worked on quantum chromodynamics, classical Yang-Mills fields, chiral symmetry breaking condensates, lattice field theory, strong-coupling approximations, perturbation theory in large order, nonlinear waves, l/N expansions, quantum solitons, phase transitions, and nuclear potentials. Progress is reported. (WHK)
Quantum entanglement of identical particles by standard information-theoretic notions.
Lo Franco, Rosario; Compagno, Giuseppe
2016-02-09
Quantum entanglement of identical particles is essential in quantum information theory. Yet, its correct determination remains an open issue hindering the general understanding and exploitation of many-particle systems. Operator-based methods have been developed that attempt to overcome the issue. Here we introduce a state-based method which, as second quantization, does not label identical particles and presents conceptual and technical advances compared to the previous ones. It establishes the quantitative role played by arbitrary wave function overlaps, local measurements and particle nature (bosons or fermions) in assessing entanglement by notions commonly used in quantum information theory for distinguishable particles, like partial trace. Our approach furthermore shows that bringing identical particles into the same spatial location functions as an entangling gate, providing fundamental theoretical support to recent experimental observations with ultracold atoms. These results pave the way to set and interpret experiments for utilizing quantum correlations in realistic scenarios where overlap of particles can count, as in Bose-Einstein condensates, quantum dots and biological molecular aggregates.
Theoretical study of electron transport throughout some molecular structures
Abbas, Mohammed A. A.; Hanoon, Falah H.; Al-Badry, Lafy F.
2017-11-01
The present work is a theoretical study of the electronic properties of some molecular structures. The system that takes into account in the study is left lead-donor-molecule-acceptor-right lead. The molecule, such as (phenyl, biphenyl, triphenyl, naphthalene, anthracene, and phenanthrene), is threaded by magnetic flux. This work contains two parts. First is computing density of states of the molecular structures as a closed system by density functional theory (DFT). Second is calculating the transmission probability and electric current of such molecular structures as an open system by steady-state theoretical model. Furthermore, the most important effects, taking into consideration are quantum interference, magnetic flux, and interface structure. Our results show that the connection of the molecule to the two leads, the number of rings, the magnetic flux, and the geometrical structure of the molecule play an important role in determining the energy gap of molecular structures.
Matsuoka, Takahide; Yabushita, Satoshi
2015-09-17
Some quantum interference effects are exposed directly in experiments, but others are not and remain just hidden and thus require thorough theoretical analysis to be exposed. In this respect, the second absorption bands of IX (X = Cl, Br) molecules show an interesting behavior in the photofragment anisotropy of the lowest I((2)P3/2)+X((2)P3/2) product channel; it changes from strongly parallel distribution on the shorter wavelength side to strongly perpendicular distribution on the longer wavelength side. Because the responsible perpendicular third Ω = 1 (1(III)) excited state correlating adiabatically to this product channel has only a weak absorption, the parallel component flux yielding the same products must be comparatively weak, even though the responsible parallel excitations to the 0(+)(III) and/or 0(+)(IV) excited states have strong absorptions. In the present theoretical study, the branching ratios and the anisotropy parameters have been obtained using the spin-orbit configuration interaction method combined with the quantum mechanical wavepacket and semiclassical approaches. Significant quantum interference effect between the two dissociative de Broglie waves on the 0(+)(III) and 0(+)(IV) potential curves has been found through the avoided crossing, and the weak parallel flux to the ground-state product channel has been explained by their destructive interference character. This interference effect has weak excitation energy dependence due to rather unique behavior of their almost parallel potential curves from the Franck-Condon to avoided crossing regions.
Nguyen, Quynh Nhu Ngoc
synthesized peptides, dynamic simulations were used to sample a large conformational space, generating diverse conformer libraries. Quantum mechanical calculations were then used to determine the relative energies between the conformers, and to compute theoretical NMR data, which were then compared to the experimental values, to determine the best match conformers. Hydropersulfides are commonly found among many mammalian systems, and has recently gained more interest due to their greater nucleophilicity and reducing capacity compared to the related thiols. A series of quantum mechanical calculations were performed for small sulfur-containing molecules in order to help understand these biological compounds. First part of this chapter explores the basics of chemical properties and reactivity of hydropersulfides. The later sections further discuss the redox component of RSSH in generation of the radical RSS, which was found to be unreactive in the presence of O 2 and NO. Modeling the formation of these natural products in the absence of the enzymes has many of its own limitation, but understanding the inherent reactivity of the substrates could be beneficial to future enzymatic studies. Density functional theory calculations of mechanism of caryolene featured one mechanism with a base-catalyzed deprotonation/reprotonation sequence, while the other higher-energy mechanism involved intramolecular proton transfer and a secondary carbocation minimum. This result suggested the role of the enzyme in helping to avoid the secondary carbocation. Both pathways bypassed the concerted suprafacial/suprafacial [2+2] cycloadditions, which were not in violation of orbital symmetry due to their asynchronicity. Quantum mechanical calculations were used to determine theoretical 1H and 13C chemical shifts, which were then compared to the experimental NMR data to assign relative configurations for isohirsut-1-ene, isohirsut-4-ene, and tsukubadiene, which were previously isolated from engineered
Quantum wells, wires and dots theoretical and computational physics of semiconductor nanostructures
Harrison, Paul
2016-01-01
Quantum Wells, Wires and Dots provides all the essential information, both theoretical and computational, to develop an understanding of the electronic, optical and transport properties of these semiconductor nanostructures. The book will lead the reader through comprehensive explanations and mathematical derivations to the point where they can design semiconductor nanostructures with the required electronic and optical properties for exploitation in these technologies. This fully revised and updated 4th edition features new sections that incorporate modern techniques and extensive new material including: - Properties of non-parabolic energy bands - Matrix solutions of the Poisson and Schrodinger equations - Critical thickness of strained materials - Carrier scattering by interface roughness, alloy disorder and impurities - Density matrix transport modelling -Thermal modelling Written by well-known authors in the field of semiconductor nanostructures and quantum optoelectronics, this user-friendly guide is pr...
Energy Technology Data Exchange (ETDEWEB)
Huneke, J; Kuhn, T [Institut fuer Festkoerpertheorie, Westfaelische Wilhelms-Universitaet Muenster, Wilhelm-Klemm-Strasse 10, 48149 Muenster (Germany); Axt, V M, E-mail: jan.huneke@uni-muenster.d [Institut fuer Theoretische Physik III, Universitaet Bayreuth, 95440 Bayreuth (Germany)
2010-02-01
The influence of strain waves traveling across a quantum dot structure on its optical response is studied for two different situations: First, a strain wave is created by the optical excitation of a single quantum dot near a surface which, after reflection at the surface, reenters the dot; second, a phonon wave packet is emitted by the excitation of a nearby second dot and then travels across the quantum dot. Pump-probe type excitations are simulated for quantum dots in the strong confinement limit. We show that the optical signals allow us to monitor crossing strain waves for both structures in the real-time response as well as in the corresponding pump-probe spectra. In the time-derivative of the phase of the polarization a distinct trace reflects the instantaneous shifts of the transition energy during the passage while in the spectra pronounced oscillations reveal the passage of the strain waves.
Quantum-chemical studies on porphyrins, fullerenes and carbon nanostructures
Energy Technology Data Exchange (ETDEWEB)
Loboda, Oleksandr [Institute of Colloid Chemistry and Chemistry of Water, Kiev (Ukraine)
2013-07-01
This book presents theoretical studies of electronic structure, optical and spectroscopic properties of a number of compounds such as porphyrins, fullerenes and heteroatomic single-wall nanotubes. The book presents new, faster calculation methods for application in quantum-chemical theory of electronic structures. It addresses issues of practical importance such as the development of materials for photosensitizers, organic LEDs and solar cells.
Theoretical and simulation studies of seeding methods
Energy Technology Data Exchange (ETDEWEB)
Pellegrini, Claudio [Univ. of California, Los Angeles, CA (United States)
2017-12-11
We report the theoretical and experimental studies done with the support of DOE-Grant DE-SC0009983 to increase an X-ray FEL peak power from the present level of 20 to 40 GW to one or more TW by seeding, undulator tapering and using the new concept of the Double Bunch FEL.
Synthesis, crystal structure, theoretical study and luminescence ...
Indian Academy of Sciences (India)
Synthesis, crystal structure, theoretical study and luminescence property of a butterfly-like W/Cu/S cluster with 1,10-phenanthroline. AI-HUA CHENa,b, SU-CI MENGc,d, JIN-FANG ZHANGb,c and CHI ZHANGb,c,∗. aSchool of Chemical & Chemical Engineering, Yancheng Institute of Technology, Yancheng 224051,.
EXPERIMENT AL AND THEORETICAL STUDY OF PRECAST ...
African Journals Online (AJOL)
EXPERIMENT AL AND THEORETICAL STUDY OF PRECAST BEAM-SLAB. CONSTRUCTION. Girma Zerayohannes and Adil Zekaria. Department of Civil Engineering. Addis Ababa University. ABSTRACT. The use of partially precast beam elements ivith shear connectors in slab construction relieves the requirement of ...
DEFF Research Database (Denmark)
Poel, Mike van der; Gehrig, Edeltraud; Hess, Ortwin
2005-01-01
Ultrafast gain dynamics in an optical amplifier with an active layer of self-organized quantum dots (QDs) emitting near 1.3$muhbox m$is characterized experimentally in a pump-probe experiment and modeled theoretically on the basis of QD Maxwell–Bloch equations. Experiment and theory are in good...... agreement and show ultrafast subpicoseconds gain recovery followed by a slower 5 ps recovery. This behavior is found to be mainly caused by longitudinal optical phonon scattering and strongly dependents on electronic structure and confinement energy of the dots. A low amplitude-phase coupling ($alpha$factor...
Theoretical Studies of Rare Gas Halide Systems
1988-11-01
The Journal of Chemical Physics , Vol...Mixtures of Hydrogen and Rare Gases." The Journal of Chemical Physics , Vol. 49, No. 12, pp. 5426-5437, December 1968. 6. Jacox, M.E., "Matrix Isolation...Xe+H." The Journal of Chemical Physics , Vol. 68, No. 11, pp. 4917-4929, June 1978. 8. Matcha, R.L., and Milleur, M.B., "Theoretical Studies
Theoretical study on high order interior tomography
Yang, Jiansheng; Cong, Wenxiang; Jiang, Ming; Wang, Ge
2013-01-01
In this paper, we study a new type of high order interior problems characterized by high order differential phase shift measurement. This problem is encountered in local x-ray phase-contrast tomography. Here we extend our previous theoretical framework from interior CT to interior differential phase-contrast tomography, and establish the solution uniqueness in this context. We employ the analytic continuation method and high order total variation minimization which we developed in our previous work for interior CT, and prove that an image in a region of interest (ROI) can be uniquely reconstructed from truncated high order differential projection data if the image is known a priori in a sub-region of the ROI or the image is piecewise polynomial in the ROI. Preliminary numerical experiments support the theoretical finding. PMID:23324783
Theoretical study on a water muffler
Du, T.; Chen, Y. W.; Miao, T. C.; Wu, D. Z.
2016-05-01
Theoretical computation on a previously studied water muffler is carried out in this article. Structure of the water muffler is composed of two main parts, namely, the Kevlar- reinforced rubber tube and the inner-noise-reduction structure. Rubber wall of the rubber tube is assumed to function as rigid wall lined with sound absorption material and is described by a complex radial wave number. Comparison among the results obtained from theoretical computation, FEM (finite element method) simulation and experiment of the rubber tube and that of the water muffler has been made. The theoretical results show a good accordance in general tendency with the FEM simulated and the measured results. After that, parametric study on the diameter of the inner structure and that of the rubber tube is conducted. Results show that the diameter of the left inner structure has the most significant effect on the SPL of the water muffler due to its location and its effect on the diameter ratio D2/D1.
Ramabhadran, Raghunath O; Raghavachari, Krishnan
2014-12-16
CONSPECTUS: Quantum chemistry and electronic structure theory have proven to be essential tools to the experimental chemist, in terms of both a priori predictions that pave the way for designing new experiments and rationalizing experimental observations a posteriori. Translating the well-established success of electronic structure theory in obtaining the structures and energies of small chemical systems to increasingly larger molecules is an exciting and ongoing central theme of research in quantum chemistry. However, the prohibitive computational scaling of highly accurate ab initio electronic structure methods poses a fundamental challenge to this research endeavor. This scenario necessitates an indirect fragment-based approach wherein a large molecule is divided into small fragments and is subsequently reassembled to compute its energy accurately. In our quest to further reduce the computational expense associated with the fragment-based methods and overall enhance the applicability of electronic structure methods to large molecules, we realized that the broad ideas involved in a different area, theoretical thermochemistry, are transferable to the area of fragment-based methods. This Account focuses on the effective merger of these two disparate frontiers in quantum chemistry and how new concepts inspired by theoretical thermochemistry significantly reduce the total number of electronic structure calculations needed to be performed as part of a fragment-based method without any appreciable loss of accuracy. Throughout, the generalized connectivity based hierarchy (CBH), which we developed to solve a long-standing problem in theoretical thermochemistry, serves as the linchpin in this merger. The accuracy of our method is based on two strong foundations: (a) the apt utilization of systematic and sophisticated error-canceling schemes via CBH that result in an optimal cutting scheme at any given level of fragmentation and (b) the use of a less expensive second
Theoretical and Experimental Study of Plasmonic Polymer Solar Cells
DEFF Research Database (Denmark)
Mirsafaei, Mina; Adam, Jost; Madsen, Morten
The organic bulk hetero-junction solar cell has remarkable advantages such as low cost, mechanical flexibility and simple process techniques. Recently, low-band gap photoactive materials have obtained a significant attention due to their potential to absorb a wider range of the solar spectrum...... to attain higher power conversion efficiencies. Many low-band gap photoactive materials, however, still show a relatively low external quantum efficiency of less than 60% [1]. One possible approach to improve the device performance is to increase the light absorption in the active layer. This may, amongst...... other approaches, be achieved by using nano- or micro-structures that trap light at specific wavelengths [2], or by using the localized surface plasmon resonance effect of metal nanoparticles in the devices. In this work, we theoretically studied planar polymer solar cell based on finite-difference time...
Theoretical study of the ground state of (EDO-TTF)(2)PF6
Linker, Gerrit-Jan; van Duijnen, Piet Th.; van Loosdrecht, Paul H.M.; Broer, Ria
2015-01-01
In this paper we present a theoretical study of the nature of the ground state of the (EDO-TTF)(2)PF6 charge transfer salt by using ab initio quantum chemical theory for clusters in vacuum, for embedded clusters and for the periodic system. Exemplary for other organic charge transfer systems, we
CO oxidation on gold nanoparticles: Theoretical studies
DEFF Research Database (Denmark)
Remediakis, Ioannis; Lopez, Nuria; Nørskov, Jens Kehlet
2005-01-01
We present a summary of our theoretical results regarding CO oxidation on both oxide-supported and isolated gold nanoparticles. Using Density Functional Theory we have studied the adsorption of molecules and the oxidation reaction of CO on gold clusters. Low-coordinated sites on the gold...... nanoparticles can adsorb small inorganic molecules such as O2 and CO, and the presence of these sites is the key factor for the catalytic properties of supported gold nanoclusters. Other contributions, induced by the presence of the support, can provide parallel channels for the reaction and modulate the final...
Quantum Humor: The Playful Side of Physics at Bohr's Institute for Theoretical Physics
Halpern, Paul
2012-09-01
From the 1930s to the 1950s, a period of pivotal developments in quantum, nuclear, and particle physics, physicists at Niels Bohr's Institute for Theoretical Physics in Copenhagen took time off from their research to write humorous articles, letters, and other works. Best known is the Blegdamsvej Faust, performed in April 1932 at the close of one of the Institute's annual conferences. I also focus on the Journal of Jocular Physics, a humorous tribute to Bohr published on the occasions of his 50th, 60th, and 70th birthdays in 1935, 1945, and 1955. Contributors included Léon Rosenfeld, Victor Weisskopf, George Gamow, Oskar Klein, and Hendrik Casimir. I examine their contributions along with letters and other writings to show that they offer a window into some issues in physics at the time, such as the interpretation of complementarity and the nature of the neutrino, as well as the politics of the period.
Hoi, Bui Dinh
2017-12-01
The magnetoresistivity (MR) in a parabolic quantum well (PQW), subjected to a crossed dc electric field and magnetic field, modulated by a terahertz field (TF), is theoretically calculated. The electron - acoustic phonon interaction is taken into account at low temperatures. In the case of absence of the TF, the Shubnikov - de Haas oscillations are observed. The temperature dependence of the relative amplitude of these oscillations is in good agreement with previous theories and experiments in some two-dimensional electron systems. In the presence of the TF, there exist the oscillations in the MR which are similar to those observed experimentally in some two-dimensional electron systems. The amplitude of these oscillations increases with increasing the TF amplitude (intensity).
Meixner, Uwe
2014-01-01
Quantum physics, unlike classical physics, suggests a non-physicalistic metaphysics. Whereas physicalism implies a reductive position in the philosophy of mind, quantum physics is compatible with non-reductionism, and actually seems to support it. The essays in this book explore, from various points of view, the possibilities of basing a non-reductive philosophy of mind on quantum physics.
Energy Technology Data Exchange (ETDEWEB)
Wu, Yunhu [College of Physical Science and Technology, Central China Normal University, Wuhan 430079 (China); Department of Physics, Kashi Normal College, Kashi 844006 (China); Zhang, Guoping, E-mail: gpzhang@phy.ccnu.edu.cn [College of Physical Science and Technology, Central China Normal University, Wuhan 430079 (China); Guo, Ling; Qi, Guoqun [Department of Physics, Kashi Normal College, Kashi 844006 (China); Li, Xiaoming [Wuhan National Laboratory for Optoelectronics, School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074 (China)
2014-06-14
Based on Auger scattering mechanism, carrier-carrier scattering dynamics between the two-dimensional carrier reservoir (also called wetting layer, i.e., WL) and the confined quantum dot ground and first excited state in quantum-dot semiconductor optical amplifiers (QD-SOAs) are investigated theoretically in this paper. The scattering rates for independent electron and hole densities are calculated. The results show an ultra-fast carrier capture (relaxation) rate up to 1 ps{sup −1}, and there is a complex dependence of the Coulomb scattering rates on the WL electron and hole densities. In addition, due to the different effective mass and the level distribution, the scattering rates for electron and hole are very different. Finally, in order to provide a direction to control (increase or decrease) the input current in realistic QD-SOA systems, a simple method is proposed to determine the trends of the carrier recovery rates with the WL carrier densities in the vicinity of the steady-state.
Theoretical studies of hadrons and nuclei
Energy Technology Data Exchange (ETDEWEB)
COTANCH, STEPHEN R
2007-03-20
This report details final research results obtained during the 9 year period from June 1, 1997 through July 15, 2006. The research project, entitled Theoretical Studies of Hadrons and Nuclei , was supported by grant DE-FG02-97ER41048 between North Carolina State University [NCSU] and the U. S. Department of Energy [DOE]. In compliance with grant requirements the Principal Investigator [PI], Professor Stephen R. Cotanch, conducted a theoretical research program investigating hadrons and nuclei and devoted to this program 50% of his time during the academic year and 100% of his time in the summer. Highlights of new, significant research results are briefly summarized in the following three sections corresponding to the respective sub-programs of this project (hadron structure, probing hadrons and hadron systems electromagnetically, and many-body studies). Recent progress is also discussed in a recent renewal/supplemental grant proposal submitted to DOE. Finally, full detailed descriptions of completed work can be found in the publications listed at the end of this report.
Study of correlations in molecular motion by multiple quantum NMR
Energy Technology Data Exchange (ETDEWEB)
Tang, J.H.
1981-11-01
Nuclear magnetic resonance is a very useful tool for characterizing molecular configurations through the measurement of transition frequencies and dipolar couplings. The measurement of spectral lineshapes, spin-lattice relaxation times, and transverse relaxation times also provide us with valuable information about correlations in molecular motion. The new technique of multiple quantum nuclear magnetic resonance has numerous advantages over the conventional single quantum NMR techniques in obtaining information about static and dynamic interactions of coupled spin systems. In the first two chapters, the theoretical background of spin Hamiltonians and the density matrix formalism of multiple quantum NMR is discussed. The creation and detection of multiple quantum coherence by multiple pulse sequence are discussed. Prototype multiple quantum spectra of oriented benzene are presented. Redfield relaxation theory and the application of multiple quantum NMR to the study of correlations in fluctuations are presented. A specific example of an oriented methyl group relaxed by paramagnetic impurities is studied in detail. The study of possible correlated motion between two coupled methyl groups by multiple quantum NMR is presented. For a six spin system it is shown that the four-quantum spectrum is sensitive to two-body correlations, and serves a ready test of correlated motion. The study of the spin-lattice dynamics of orienting or tunneling methyl groups (CH/sub 3/ and CD/sub 3/) at low temperatures is presented. The anisotropic spin-lattice relaxation of deuterated hexamethylbenzene, caused by the sixfold reorientation of the molecules, is investigated, and the NMR spectrometers and other experimental details are discussed.
Using a quantum computer to investigate quantum chaos
Schack, Ruediger
1997-01-01
We show that the quantum baker's map, a prototypical map invented for theoretical studies of quantum chaos, has a very simple realization in terms of quantum gates. Chaos in the quantum baker's map could be investigated experimentally on a quantum computer based on only 3 qubits.
Theoretical pluralism in psychoanalytic case studies
Willemsen, Jochem; Cornelis, Shana; Geerardyn, Filip M.; Desmet, Mattias; Meganck, Reitske; Inslegers, Ruth; Cauwe, Joachim M. B. D.
2015-01-01
The aim of this study is to provide an overview of the scientific activity of different psychoanalytic schools of thought in terms of the content and production of case studies published on ISI Web of Knowledge. Between March 2013 and November 2013, we contacted all case study authors included in the online archive of psychoanalytic and psychodynamic case studies (www.singlecasearchive.com) to inquire about their psychoanalytic orientation during their work with the patient. The response rate for this study was 45%. It appears that the two oldest psychoanalytic schools, Object-relations psychoanalysis and Ego psychology or “Classical psychoanalysis” dominate the literature of published case studies. However, most authors stated that they feel attached to two or more psychoanalytic schools of thought. This confirms that the theoretical pluralism in psychoanalysis stretches to the field of single case studies. The single case studies of each psychoanalytic school are described separately in terms of methodology, patient, therapist, or treatment features. We conclude that published case studies features are fairly similar across different psychoanalytic schools. The results of this study are not representative of all psychoanalytic schools, as some do not publish their work in ISI ranked journals. PMID:26483725
Theoretical pluralism in psychoanalytic case studies.
Willemsen, Jochem; Cornelis, Shana; Geerardyn, Filip M; Desmet, Mattias; Meganck, Reitske; Inslegers, Ruth; Cauwe, Joachim M B D
2015-01-01
The aim of this study is to provide an overview of the scientific activity of different psychoanalytic schools of thought in terms of the content and production of case studies published on ISI Web of Knowledge. Between March 2013 and November 2013, we contacted all case study authors included in the online archive of psychoanalytic and psychodynamic case studies (www.singlecasearchive.com) to inquire about their psychoanalytic orientation during their work with the patient. The response rate for this study was 45%. It appears that the two oldest psychoanalytic schools, Object-relations psychoanalysis and Ego psychology or "Classical psychoanalysis" dominate the literature of published case studies. However, most authors stated that they feel attached to two or more psychoanalytic schools of thought. This confirms that the theoretical pluralism in psychoanalysis stretches to the field of single case studies. The single case studies of each psychoanalytic school are described separately in terms of methodology, patient, therapist, or treatment features. We conclude that published case studies features are fairly similar across different psychoanalytic schools. The results of this study are not representative of all psychoanalytic schools, as some do not publish their work in ISI ranked journals.
Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.
2017-10-01
A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.
Theoretical studies on aerosol agglomeration processes
Energy Technology Data Exchange (ETDEWEB)
Lehtinen, K.E.J. [VTT Energy, Espoo (Finland). Energy Use
1997-12-31
In this thesis, theoretical modeling of certain aerosol systems has been presented. At first, the aerosol general dynamic equation is introduced, along with a discretization routine for its numerical solution. Of the various possible phenomena affecting aerosol behaviour, this work is mostly focused on aerosol agglomeration. The fundamentals of aerosol agglomeration theory are thus briefly reviewed. The two practical applications of agglomeration studied in this thesis are flue gas cleaning using an electrical agglomerator and nanomaterial synthesis with a free jet reactor. In an electrical agglomerator the aerosol particles are charged and brought into an alternating electric field. The aim is to remove submicron particles from flue gases by collisions with larger particles before conventional gas cleaning devices that have a clear penetration window in the problematic 0.1-1{mu}m size range. A mathematical model was constructed to find out the effects of the different system parameters on the agglomerator`s performance. A crucial part of this task was finding out the collision efficiencies of particles of varying size and charge. The original idea was to use unipolar charging of the particles, and a laboratory scale apparatus was constructed for this purpose. Both theory and experiments clearly show that significant removal of submicron particles can not be achieved by such an arrangement. The theoretical analysis further shows that if the submicron particles and the large collector particles were charged with opposite polarity, significant removal of the submicron particles could be obtained. The second application of agglomeration considered in this thesis is predicting/controlling nanoparticle size in the gas-to-particle aerosol route to material synthesis. In a typical material reactor, a precursor vapor reacts to form molecules of the desired material. In a cooling environment, a particulate phase forms, the dynamics of which are determined by the rates of
Quantum chromodynamics studies at LEP2
Indian Academy of Sciences (India)
swaban swaban
Quantum chromodynamics studies at LEP2. SUNANDA BANERJEE. Tata Institute of Fundamental ... Quantum chromodynamics; large electron positron collider. PACS Nos 12.20.-m; 12.38.Qk; 13.65.+i. 1. Introduction ..... QCD interference causes gluon exchange between 2 initial qq'. This will result a change in particle ...
NATO Advanced Study Institute on Quantum Magnetism
Barbara, Bernard; Sawatzky, G; Stamp, P. C. E
2008-01-01
This book is based on some of the lectures during the Pacific Institute of Theoretical Physics (PITP) summer school on "Quantum Magnetism", held during June 2006 in Les Houches, in the French Alps. The school was funded jointly by NATO, the CNRS, and PITP, and entirely organized by PITP. Magnetism is a somewhat peculiar research field. It clearly has a quantum-mechanical basis – the microsopic exchange interactions arise entirely from the exclusion principle, in conjunction with respulsive interactions between electrons. And yet until recently the vast majority of magnetism researchers and users of magnetic phenomena around the world paid no attention to these quantum-mechanical roots. Thus, eg., the huge ($400 billion per annum) industry which manufactures hard discs, and other components in the information technology sector, depends entirely on room-temperature properties of magnets - yet at the macroscopic or mesoscopic scales of interest to this industry, room-temperature magnets behave entirely classic...
THEORETICAL STUDY OF THE CATALYTIC DESULFURIZATION ...
African Journals Online (AJOL)
a
adsorption process on the catalytic site and the second, the breaking of the carbon-heteroatom bond leading to the heteroatom elimination. The adsorption process of thiiren have ... The calculation program is ICON 8 provided by the Quantum Chemistry. Program Exchange (QCPE 344) written by the Roald Hoffmann group.
Energy Technology Data Exchange (ETDEWEB)
Corradini, Antonella [Catholic Univ., Milan (Italy); Meixner, Uwe (ed.) [Augsburg Univ. (Germany)
2014-07-01
Quantum physics, in contrast to classical physics, allows non-locality and indeterminism in nature. Moreover, the role of the observer seems indispensable in quantum physics. In fact, quantum physics, unlike classical physics, suggests a metaphysics that is not physicalism (which is today's official metaphysical doctrine). As is well known, physicalism implies a reductive position in the philosophy of mind, specifically in its two core areas, the philosophy of consciousness and the philosophy of action. Quantum physics, in contrast, is compatible with psychological non-reductionism, and actually seems to support it. The essays in this book explore, from various points of view, the possibilities of basing a non-reductive philosophy of mind on quantum physics. In doing so, they not only engage with the ontological and epistemological aspects of the question but also with the neurophysiological ones.
Studies In Theoretical High Energy Particle Physics
Energy Technology Data Exchange (ETDEWEB)
Keung, Wai Yee [Univ. of Illinois, Chicago, IL (United States)
2017-07-01
This is a final technical report for grant no. DE-SC0007948 describing research activities in theoretical high energy physics at University of Illinois at Chicago for the whole grant period from July 1, 2012 to March 31, 2017.
Theoretical study of free electron laser physics
Energy Technology Data Exchange (ETDEWEB)
Yoo, Jae Gwon; Cho, Sung Oh; Jeong, Young Uk; Kim, Sun Kook; Lee, Byung Cheol; Cha, Byung Heon; Lee, Jong Min [Korea Atomic Energy Research Institute, Taejeon (Korea)
2000-04-01
A theoretical study of free electron laser physics is presented in this report. In particular, an analysis is given of the free electron laser with a linearly polarized magnetic wiggler. We describe the basic electron dynamics and gain mechanism in a free electron laser by solving the one-body classical Lorentz force equations in the presence of a periodic magnetic field and a plane electromagnetic wave. Phase space paths for electrons analogously related to those of a simple pendulum are used to describe the laser gain and saturation, and the evolution of the electron beam energy and position distributions. We present an analysis of the single-mode problem and a self-consistent nonlinear treatment of the finite transverse dimensional effects associated with the free electron laser in a steady state. Results computed by applying an external D.C. electric field to the system are discussed for investigating efficiency enhancement of the free electron lasers. Finally optical guiding effect in small signal regime is described to investigate the possibility of amplifying radiation fields in very long wigglers for large gain and high extraction efficiency. 14 refs., 45 figs. (Author)
Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate
Energy Technology Data Exchange (ETDEWEB)
Santos, Julio G.; Dutra, Jose Diogo L.; Costa Junior, Nivan B. da; Freire, Ricardo O., E-mail: rfreire@ufs.br [Universidade Federal de Sergipe (UFS), Sao Cristovao, SE (Brazil). Departamento de Quimica; Alves Junior, Severino; Sa, Gilberto F. de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Quimica Fundamental
2013-02-15
In this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water. (author)
Theoretical study of bone sialoprotein in bone biomineralization
CSIR Research Space (South Africa)
Yang
2011-05-01
Full Text Available -1 Cells Tissues Organs DOI: 10.1159/000324648 Theoretical Study of Bone Sialoprotein in Bone Biomineralization Yang Yanga Donald Mkhontoe Qiang Cuib Nita Sahaia, c, d a Department of Geoscience, b Department of Chemistry and Theoretical...
EXPERIMENTAL AND THEORETICAL NMR STUDY OF 4-(1 ...
African Journals Online (AJOL)
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experimental and theoretical data have showed that the molecular geometry and the ... 1D and 2D hetero- and homonuclear NMR methods enable to ... The essence of this study is briefly to report experimental and theoretical NMR features of.
Theoretical study of conjugated porphyrin polymers
DEFF Research Database (Denmark)
Pedersen, T.G.; Lynge, T.B.; Kristensen, P.K.
2005-01-01
for these applications. From a theoretical analysis of excitons in long metalloporphyrin chains, we demonstrate that the binding energy is much lower than in usual conjugated polymers. Our calculated absorption spectra are in good agreement with measurements. (c) 2004 Elsevier B.V. All rights reserved....
Theoretical Studies in Elementary Particle Physics
Energy Technology Data Exchange (ETDEWEB)
Collins, John C.; Roiban, Radu S
2013-04-01
This final report summarizes work at Penn State University from June 1, 1990 to April 30, 2012. The work was in theoretical elementary particle physics. Many new results in perturbative QCD, in string theory, and in related areas were obtained, with a substantial impact on the experimental program.
Theoretical study of the electron paramagnetic resonance ...
Indian Academy of Sciences (India)
Abstract. The electron paramagnetic resonance (EPR) parameters (the g factors, hy- perfine structure constants and the superhyperfine parameters) for the tetragonal Ir2+ centre in NaCl are theoretically investigated from the perturbation formulas of these parameters for a 5d7 ion in tetragonally elongated octahedra.
Some double resonance and multiple quantum NMR studies in solids
Energy Technology Data Exchange (ETDEWEB)
Wemmer, D.E.
1978-08-01
The first section of this work presents the theory and experimental applications to analysis of molecular motion of chemical shielding lineshapes obtained with high resolution double resonance NMR techniques. Analysis of /sup 13/C powder lineshapes in hexamethylbenzene (HMB) and decamethylferrocene (DMFe) show that these molecules reorient in a jumping manner about the symmetry axis. Analysis of proton chemical shielding lineshapes of residual protons in heavy ice (D/sub 2/O) show that protons are exchanged among the tetrahedral positions of neighboring oxygen atoms, consistent with motion expected from defect migration. The second section describes the application of Fourier Transform Double Quantum NMR to measurement of chemical shielding of deuterium in powder samples. Studies of partially deuterated benzene and ferrocene give equal shielding anisotropies, ..delta..sigma = -6.5 ppM. Theoretical predictions and experimental measurements of dipolar couplings between deuterons using FTDQ NMR are presented. Crystals of BaClO/sub 3/.D/sub 2/O, ..cap alpha..,..beta.. d-2 HMB and ..cap alpha..,..beta..,..gamma.. d-3 HMB were studied, as were powders of d-2 HMB and anisic acid. The third section discusses general multiple quantum spectroscopy in dipolar coupled spin systems. Theoretical description is made for creation and detection of coherences between states without quantum number selection rules ..delta..m = +-1. Descriptions of techniques for partial selectivity of order in preparation and detection of multiple quantum coherences are made. The effects on selectivity and resolution of echo pulses during multiple quantum experiments are discussed. Experimental observation of coherences up to order 6 have been made in a sample of benzene dissolved in a liquid crystal. Experimental verifications of order selection and echo generation have been made.
Theoretical issues in quantum computing: Graph isomorphism, PageRank, and Hamiltonian determination
Rudinger, Kenneth Michael
This thesis explores several theoretical questions pertaining to quantum computing. First we examine several questions regarding multi-particle quantum random walk-based algorithms for the graph isomorphism problem. We find that there exists a non-trivial difference between continuous-time walks of one and two non-interacting particles as compared to non-interacting walks of three or more particles, in that the latter are able to distinguish many strongly regular graphs (SRGs), a class of graphs with many graph pairs that are difficult to distinguish. We demonstrate analytically where this distinguishing power comes from, and we show numerically that three-particle and four-particle non-interacting continuous-time walks can distinguish many pairs of strongly regular graphs. We additionally show that this distinguishing power, while it grows with particle number, is bounded, so that no continuous-time non-interacting walk of fixed particle number can distinguish all strongly regular graphs. We then investigate the relationship between continuous-time and discrete-time walks, in the context of the graph isomorphism problem. While it has been previously demonstrated numerically that discrete-time walks of non-interacting particles can distinguish some SRGs, we demonstrate where this distinguishing power comes from. We also show that while no continuous-time non-interacting walk of fixed particle number can distinguish SRGs, it remains a possibility that such a discrete-time walk could, leaving open the possibility of a non-trivial difference between discrete-time and continuous-time walks. The last piece of our work on graph isomorphism examines limitations on certain kinds of continuous-time walk-based algorithms for distinguishing graphs. We show that a very general class of continuous-time walk algorithms, with a broad class of allowable interactions, cannot distinguish all graphs. We next consider a previously-proposed quantum adiabatic algorithm for computing the
Novae a theoretical and observational study
Soraisam, Monika D.
2016-02-01
In this thesis, we present studies relating to novae that include both theoretical and ob- servational aspects. Being hosted by accreting white dwarfs (WDs), they have drawn attention in the context of the supernova Ia (SN Ia) progenitor problem. In the case of the nova explosion, the WD host is not disrupted. Instead, it continues to supply energy, even after the optical outbust, via stable nuclear burning of the remnant hydrogen envelope that survived the outburst. Accordingly, nova emission progresses toward the harder part of the electromagnetic spectrum, where it lasts longer than in the optical regime. As a consequence, novae are found to constitute the majority of the observed supersoft X-ray sources (SSSs). This is particularly well established for the galaxy M31. For high mass accretion rates in the unstable nuclear burning regime (or nova regime), there is evidence that significant mass accumulation by the WD is possible. This paved the way for SN Ia progenitor models in the single degenerate (SD) scenario involving novae. Based on the statistics of novae in M31, which is the most frequently used target for nova surveys, we investigate the role that novae may play in producing SNe Ia. Using multicycle nova evolution models and the observationally inferred nova rate in M31, we estimate the maximal SN Ia rate that novae can produce, assuming that all of the involved WDs reach the Chandrasekhar mass. Comparing this rate to the observationally inferred SN Ia rate for M31 constrains the contribution of the nova channel to the SN Ia rate to 2-7%. Additionally, we demonstrate that a more powerful diagnostic can be obtained from statistics of fast novae, which are characterized by decline times t2 10 days. Most novae resulting from a typical SD SN Ia progenitor accreting in the nova regime are fast. Specifically, as the WD in the nova grows in mass, it produces novae more frequently and with decreasing decline times. We therefore investigate how efficiently fast
Directory of Open Access Journals (Sweden)
Alejandro Morales-Bayuelo
2014-01-01
Full Text Available A theoretical study on the molecular polarization of thiophene and furan under the action of an electric field using Local Quantum Similarity Indexes (LQSI was performed. This model is based on Hirshfeld partitioning of electron density within the framework of Density Functional Theory (DFT. Six local similarity indexes were used: overlap, overlap-interaction, coulomb, coulomb-interaction, Euclidian distances of overlap, and Euclidean distances of coulomb. In addition Topo-Geometrical Superposition Algorithm (TGSA was used as a method of alignment. This method provides a straightforward procedure to solve the problem of molecular relative orientation. It provides a tool to evaluate molecular quantum similarity, enabling the study of structural systems, which differ in only one atom such as thiophene and furan (point group C2v and cyclopentadienyl molecule (point group D5h. Additionally, this model can contribute to the interpretation of chemical bonds, and molecular interactions in the framework of the solvent effect theory.
Energy Technology Data Exchange (ETDEWEB)
Fang, Jingtian, E-mail: jingtian.fang@utdallas.edu; Vandenberghe, William G.; Fu, Bo; Fischetti, Massimo V. [Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, Texas 75080 (United States)
2016-01-21
We present a formalism to treat quantum electronic transport at the nanometer scale based on empirical pseudopotentials. This formalism offers explicit atomistic wavefunctions and an accurate band structure, enabling a detailed study of the characteristics of devices with a nanometer-scale channel and body. Assuming externally applied potentials that change slowly along the electron-transport direction, we invoke the envelope-wavefunction approximation to apply the open boundary conditions and to develop the transport equations. We construct the full-band open boundary conditions (self-energies of device contacts) from the complex band structure of the contacts. We solve the transport equations and present the expressions required to calculate the device characteristics, such as device current and charge density. We apply this formalism to study ballistic transport in a gate-all-around (GAA) silicon nanowire field-effect transistor with a body-size of 0.39 nm, a gate length of 6.52 nm, and an effective oxide thickness of 0.43 nm. Simulation results show that this device exhibits a subthreshold slope (SS) of ∼66 mV/decade and a drain-induced barrier-lowering of ∼2.5 mV/V. Our theoretical calculations predict that low-dimensionality channels in a 3D GAA architecture are able to meet the performance requirements of future devices in terms of SS swing and electrostatic control.
Energy Technology Data Exchange (ETDEWEB)
Rios R, C.H.; Romero R, M. [Universidad Autonoma Metropolitana-Azcapotzalco, Departamento de Materiales, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200 Mexico D.F. (Mexico); Ponce R, A.; Mendoza H, L.H. [Universidad Autonoma del Estado de Hidalgo, Centro de Investigaciones Quimicas, Carretera Pachuca-Tulancingo km. 4.5, 42181 Pachuca, Hidalgo (Mexico)]. e-mail: clara_hrr@yahoo.es
2008-07-01
In this work, it is shown a theoretical quantum study of the active sites distribution on a monocrystalline surface of Cu(100). The copper surface was modeled as finite clusters of 14, 23, 38 and 53 atoms. We performed Hartree-Fock and Density Functional Theory (B3LYP) ab initio calculations employing the pseudopotentials of Hay and Wadt (LANLlMB y LANL2DZ). From calculations, we found a work function value of 4.1 eV. The mapping of the HOMO and LUMO in the frozen core approximation, allowed us finding the electrophilic and nucleophilic active sites distribution, respectively. The results indicated that electrophilic sites on the Cu(100) surface were located on hollow position and its numerical density was 8.6 x 10{sup 16} sites cm{sup -2}. From the nucleophilic local softness study, it was found that the nucleophilic sites were formed by a group of atoms and it had a numerical density of 2.4x 10{sup 16} sitescm{sup -2} . Last results indicated that adsorptions with 2 x 2 and 3 x 3 distributions can be favored onto a Cu(100) surface for the electrophilic and nucleophilic cases, respectively. (Author)
Study of exciton transfer in dense quantum dot nanocomposites
Guzelturk, Burak; Hernandez-Martinez, Pedro Ludwig; Sharma, Vijay Kumar; Coskun, Yasemin; Ibrahimova, Vusala; Tuncel, Donus; Govorov, Alexander O.; Sun, Xiao Wei; Xiong, Qihua; Demir, Hilmi Volkan
2014-09-01
Nanocomposites of colloidal quantum dots (QDs) integrated into conjugated polymers (CPs) are key to hybrid optoelectronics, where engineering the excitonic interactions at the nanoscale is crucial. For such excitonic operation, it was believed that exciton diffusion is essential to realize nonradiative energy transfer from CPs to QDs. In this study, contrary to the previous literature, efficient exciton transfer is demonstrated in the nanocomposites of dense QDs, where exciton transfer can be as efficient as 80% without requiring the assistance of exciton diffusion. This is enabled by uniform dispersion of QDs at high density (up to ~70 wt%) in the nanocomposite while avoiding phase segregation. Theoretical modeling supports the experimental observation of weakly temperature dependent nonradiative energy transfer dynamics. This new finding provides the ability to design hybrid light-emitting diodes that show an order of magnitude enhanced external quantum efficiencies.Nanocomposites of colloidal quantum dots (QDs) integrated into conjugated polymers (CPs) are key to hybrid optoelectronics, where engineering the excitonic interactions at the nanoscale is crucial. For such excitonic operation, it was believed that exciton diffusion is essential to realize nonradiative energy transfer from CPs to QDs. In this study, contrary to the previous literature, efficient exciton transfer is demonstrated in the nanocomposites of dense QDs, where exciton transfer can be as efficient as 80% without requiring the assistance of exciton diffusion. This is enabled by uniform dispersion of QDs at high density (up to ~70 wt%) in the nanocomposite while avoiding phase segregation. Theoretical modeling supports the experimental observation of weakly temperature dependent nonradiative energy transfer dynamics. This new finding provides the ability to design hybrid light-emitting diodes that show an order of magnitude enhanced external quantum efficiencies. Electronic supplementary
Quantum Mechanical Studies of DNA and LNA
DEFF Research Database (Denmark)
Koch, Troels; Shim, Irene; Lindow, Morten
2014-01-01
Quantum mechanical (QM) methodology has been employed to study the structure activity relations of DNA and locked nucleic acid (LNA). The QM calculations provide the basis for construction of molecular structure and electrostatic surface potentials from molecular orbitals. The topologies of the e......Quantum mechanical (QM) methodology has been employed to study the structure activity relations of DNA and locked nucleic acid (LNA). The QM calculations provide the basis for construction of molecular structure and electrostatic surface potentials from molecular orbitals. The topologies...
Theoretical analysis of quantum dot amplifiers with high saturation power and low noise figure
DEFF Research Database (Denmark)
Berg, Tommy Winther; Mørk, Jesper
2002-01-01
Semiconductor quantum dot amplifiers are predicted to exhibit superior characteristics such as high gain, and output power and low noise. The analysis provides criteria and design guidelines for the realization of high quality amplifiers.......Semiconductor quantum dot amplifiers are predicted to exhibit superior characteristics such as high gain, and output power and low noise. The analysis provides criteria and design guidelines for the realization of high quality amplifiers....
Theoretical analysis of four wave mixing in quantum dot optical amplifiers
DEFF Research Database (Denmark)
Berg, Tommy Winther; Mørk, Jesper
2003-01-01
The four wave mixing properties of semiconductor quantum dot amplifiers have been investigated. The combination of strong non-equilibrium depletion of dot levels and a small linewidth enhancement factor results in efficient and symmetric four wave mixing.......The four wave mixing properties of semiconductor quantum dot amplifiers have been investigated. The combination of strong non-equilibrium depletion of dot levels and a small linewidth enhancement factor results in efficient and symmetric four wave mixing....
Experimental and theoretical study of horizontal-axis wind turbines
Anderson, Michael Broughton
1981-01-01
An experimental and theoretical study of horizontal-axis wind turbines is undertaken. The theoretical analyses cover the four major areas of aerodynamics, turbulence. aeroelasticity and blade optimisation. EXisting aerodynamic theories based on blade-element theory for predicting the loads on a wind turbine blade are reviewed and extended to include non-uniform flow, tip losses and the 'turbulent wake' state. A theoretical model based on a free vortex representation of a ...
Theoretical & Experimental Studies of Elementary Particles
Energy Technology Data Exchange (ETDEWEB)
McFarland, Kevin [Univ. of Rochester, NY (United States)
2012-10-04
Abstract High energy physics has been one of the signature research programs at the University of Rochester for over 60 years. The group has made leading contributions to experimental discoveries at accelerators and in cosmic rays and has played major roles in developing the theoretical framework that gives us our ``standard model'' of fundamental interactions today. This award from the Department of Energy funded a major portion of that research for more than 20 years. During this time, highlights of the supported work included the discovery of the top quark at the Fermilab Tevatron, the completion of a broad program of physics measurements that verified the electroweak unified theory, the measurement of three generations of neutrino flavor oscillations, and the first observation of a ``Higgs like'' boson at the Large Hadron Collider. The work has resulted in more than 2000 publications over the period of the grant. The principal investigators supported on this grant have been recognized as leaders in the field of elementary particle physics by their peers through numerous awards and leadership positions. Most notable among them is the APS W.K.H. Panofsky Prize awarded to Arie Bodek in 2004, the J.J. Sakurai Prizes awarded to Susumu Okubo and C. Richard Hagen in 2005 and 2010, respectively, the Wigner medal awarded to Susumu Okubo in 2006, and five principal investigators (Das, Demina, McFarland, Orr, Tipton) who received Department of Energy Outstanding Junior Investigator awards during the period of this grant. The University of Rochester Department of Physics and Astronomy, which houses the research group, provides primary salary support for the faculty and has waived most tuition costs for graduate students during the period of this grant. The group also benefits significantly from technical support and infrastructure available at the University which supports the work. The research work of the group has provided educational opportunities
Theoretical Studies of Hydrogen Storage Alloys.
Energy Technology Data Exchange (ETDEWEB)
Jonsson, Hannes
2012-03-22
Theoretical calculations were carried out to search for lightweight alloys that can be used to reversibly store hydrogen in mobile applications, such as automobiles. Our primary focus was on magnesium based alloys. While MgH{sub 2} is in many respects a promising hydrogen storage material, there are two serious problems which need to be solved in order to make it useful: (i) the binding energy of the hydrogen atoms in the hydride is too large, causing the release temperature to be too high, and (ii) the diffusion of hydrogen through the hydride is so slow that loading of hydrogen into the metal takes much too long. In the first year of the project, we found that the addition of ca. 15% of aluminum decreases the binding energy to the hydrogen to the target value of 0.25 eV which corresponds to release of 1 bar hydrogen gas at 100 degrees C. Also, the addition of ca. 15% of transition metal atoms, such as Ti or V, reduces the formation energy of interstitial H-atoms making the diffusion of H-atoms through the hydride more than ten orders of magnitude faster at room temperature. In the second year of the project, several calculations of alloys of magnesium with various other transition metals were carried out and systematic trends in stability, hydrogen binding energy and diffusivity established. Some calculations of ternary alloys and their hydrides were also carried out, for example of Mg{sub 6}AlTiH{sub 16}. It was found that the binding energy reduction due to the addition of aluminum and increased diffusivity due to the addition of a transition metal are both effective at the same time. This material would in principle work well for hydrogen storage but it is, unfortunately, unstable with respect to phase separation. A search was made for a ternary alloy of this type where both the alloy and the corresponding hydride are stable. Promising results were obtained by including Zn in the alloy.
Electrochemical, surface analytical and quantum chemical studies ...
Indian Academy of Sciences (India)
Home; Journals; Bulletin of Materials Science; Volume 34; Issue 6. Electrochemical, surface analytical and quantum chemical studies on Schiff bases of 4-amino-4H-1, 2, 4-triazole-3,5-dimethanol (ATD) in corrosion protection of aluminium in 1N HNO3. Sam John K Mohammad Ali Abraham Joseph. Volume 34 Issue 6 ...
Surface Traps in Colloidal Quantum Dots: A Combined Experimental and Theoretical Perspective.
Giansante, Carlo; Infante, Ivan
2017-10-19
Surface traps are ubiquitous to nanoscopic semiconductor materials. Understanding their atomistic origin and manipulating them chemically have capital importance to design defect-free colloidal quantum dots and make a leap forward in the development of efficient optoelectronic devices. Recent advances in computing power established computational chemistry as a powerful tool to describe accurately complex chemical species and nowadays it became conceivable to model colloidal quantum dots with realistic sizes and shapes. In this Perspective, we combine the knowledge gathered in recent experimental findings with the computation of quantum dot electronic structures. We analyze three different systems: namely, CdSe, PbS, and CsPbI3 as benchmark semiconductor nanocrystals showing how different types of trap states can form at their surface. In addition, we suggest experimental healing of such traps according to their chemical origin and nanocrystal composition.
(Studies in quantum field theory: Progress report, April 1, 1991--March 31, 1992)
Energy Technology Data Exchange (ETDEWEB)
Bender, C M
1992-01-01
Professors Bender, Bernard, and Shrauner, Assistant Professors Ogilvie and Goltermann, Research Assistant Professors Visser and Petcher, and Research Associate Rivas are currently conducting research in many areas of high energy theoretical and mathematical physics. These areas include: lattice gauge calculations of masses and weak matrix elements; strong-coupling approximation; low-energy effective field theories; classical solutions of non-Abelian gauge theories; mean-field approximation in quantum field theory; path integral and coherent state representations in quantum field theory; the nature of perturbation theory in large order; quark condensation in QCD; chiral fermion theories on the lattice; the 1/N expansion in quantum field theory; effective potential and action in quantum field theories, including QCD; studies of the early universe and inflation; quantum gravity. This work is described in detail in the body of this proposal.
Theoretical Studies of Small-System Thermodynamics in Energetic Materials
2016-01-06
SECURITY CLASSIFICATION OF: This is a comprehensive theoretical research program to investigate the fundamental principles of small-system thermodynamics ...a.k.a. nanothermodynamics). The proposed work is motivated by our desire to better understand the fundamental dynamics and thermodynamics of...for Public Release; Distribution Unlimited Final Report: Theoretical Studies of Small-System Thermodynamics in Energetic Materials The views, opinions
Quantum Darwinism Requires an Extra-Theoretical Assumption of Encoding Redundancy
Fields, Chris
2010-10-01
Observers restricted to the observation of pointer states of apparatus cannot conclusively demonstrate that the pointer of an apparatus mathcal{A} registers the state of a system of interest S without perturbing S. Observers cannot, therefore, conclusively demonstrate that the states of a system S are redundantly encoded by pointer states of multiple independent apparatus without destroying the redundancy of encoding. The redundancy of encoding required by quantum Darwinism must, therefore, be assumed from outside the quantum-mechanical formalism and without the possibility of experimental demonstration.
Symbols, pictures, and quantum reality on the theoretical foundations of the physical universe
Schommers, Wolfram
1995-01-01
Information about the reality outside flow via our sense organs into the body, and the brain forms a picture of reality. It is argued that the symbols in the picture have in general no similarity with the objects in the outside world, and many facts support such a view. This conception is discussed in connection with quantum reality. In particular, the role of space and time within quantum theory is also investigated from the historical point of view, highlighting the original ideas. New aspects are covered in connection with the particle concept, particle-wave dualism, locality, the time oper
Theoretical Study of Semiconductor Laser under Modulation
Boukari, O.; Hassine, L.; Dherbecourt, P.; Latry, O.; Ketata, M.; Bouchriha, H.
2007-09-01
In this paper we present a description of the chirp induced in a direct modulated DFB laser. Our study is follows two different approaches. The first approach is based on a resolution of the rate equations of laser; the second, on a simulation of a heterodyne system with the Optisystem software. This study enables us to visualize the chirp in the RF field. We also characterize it according to the injection current i(t) parameters, such as the amplitude and the frequency of the modulation. The aim of our study is to choose the appropriate values of these parameters, in order to use the direct modulated DFB laser as an optical tunable source for Coherent Optical Frequency Domain Reflectometry technique (C-OFDR). We demonstrate that the optical frequency of these lasers can be controlled via the injection current i(t) and it can be linearly swept (chirped) over some tens of gigahertz.
Theoretical Studies Of Small Boson Clusters
Chen, Y
2005-01-01
This work uses the DVR method to study the vibrational states of small boson clusters. With the adiabatic hyperspherical approximation, the lower and upper bounds of the bound states of the helium trimer are calculated. The first fully converged 3-dimensional basis set variational calculation for this system is carried out using Pekeris coordinates and the Laguerre basis functions. Two bound states are found for the system, as well as a third state which might be an Efimov state. The same method is used to study the bound states and resonance states of the neon trimer using a realistic potential, and proved to be efficient and accurate.
THEORETICAL STUDY OF CATALYTIC HYDROGENATION OF ...
African Journals Online (AJOL)
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Hydrogen. (H2). Figure 1. Drawings of molecules contained in the chemical systems studied. During the hydrogenation process of each molecule, one atom of the hydrogen molecule is turned to the oxygen atom O of the adsorbed molecule. At the beginning of process, the distance of OH between those both atoms was 10 ...
Synthesis, Crystal Structure, Theoretical Study, The
Indian Academy of Sciences (India)
Supramolecular Isomerism in Nonmolecular Solids? A case study of Copper Pyridazine Halides J. Chem. Sci. 128 1687. 15. Chen C, Ma J F, Liu B, Yang J and Liu Y Y 2011 Two. Unusual 3D Copper(II) Coordination Polymers Con- structed by p-Sulfonated Calixarenes and Bis(triazolyl). Ligands Cryst. Growth Des. 11 4491.
THEORETICAL STUDY ON ELECTRONIC STRUCTURES AND ...
African Journals Online (AJOL)
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Luminescent materials [1, 2] have extensive applications in medical diagnostics, molecular biology, aviation, and material science. The incorporation of boron atoms into extended organic π-systems is widely studied due to intriguing electronic and photophysical properties. These properties are commonly arisen from the ...
Global Leadership Study: A Theoretical Framework
Perkins, Anne W.
2009-01-01
Traditional leadership theory and research courses do not adequately prepare students for cross-cultural leadership. This article notes six premises of Western theories and demonstrates the limitations of these premises in non-Western settings. A framework for the study of cross-cultural leadership, The Global Leadership-Learning Pyramid, is…
Theoretical Frameworks for Studying Female Marriage Migrants
Merali, Noorfarah
2008-01-01
Transnational marriages account for a significant proportion of family-based immigration to North America. An increasing number of immigrant men are choosing to marry women from their countries of origin, and an increasing number of nonimmigrant men are choosing to marry women from other countries. Existing studies on the experiences of foreign…
Chudnovsky, A.; Wu, S.
1992-06-01
The report summarizes a closely coupled experimental and theoretical investigation of various stages of Fracture Process: (1) accumulation of 'damage' on submicroscopical and microscopical scales leading to crack initiation; (2) slow (subcritical) crack growth and an evolution of the damage zone; (3) transition to dynamic crack growth and the catastrophic failure. The experimental part of the program is focused on the observation and quantitative characterization of damage preceding and accompanying crack initiation and growth. A special experimental setup for studying the fracture process under variable stress field is reported in Chapter 2. A leading role of crack-damage interaction in fracture process is well documented. A new formalism for solution of crack-microcrack array interaction problem and its successful implementation in the evaluation of crack layer driving forces is presented in Chapter 3. A new model of the process zone, which generalizes the well-known Dagdale-Barenblatt model is presented in Chapter 4. A new measure for material toughness and the prediction of R-curve behavior illustrate the practical application of our model. Experimental examinations of our model under various test conditions are reported in Chapters 4, 5 and 6. The development of the constitutive equations for Crack Layer evolution and their experimental examinations under stress relaxation, fatigue and creep conditions are reported in Chapters 5 and 6. An accelerated test procedure and the formulation of crack layer instability criteria as a substitution for the conventional fracture toughness parameters are also discussed in Chapter 6.
Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole
Faraji, S.; Vazdar, M.; Reddy, V. Sivaranjana; Eckert-Maksic, M.; Lischka, H.; Koeppel, H.
2011-01-01
There has been a substantial amount of theoretical investigations on the photodynamics of pyrrole, often relying on surface hopping techniques or, if fully quantal, confining the study to the lowest two or three singlet states. In this study we extend ab initio based quantum dynamical investigations
Theoretical Studies in Chemical Kinetics - Annual Report, 1970.
Karplus, Martin
1970-10-01
The research performed includes (a) Alkali-Halide, Alkali-Halide (MX, M’X’) Exchange Reactions; (b) Inversion Problem; (c) Quantum Mechanics of Scattering Processes, (d) Transition State Analysis of Classical Trajectories, (e) Differential Cross Sections from Classical Trajectories; and (f) Other Studies.
Derivation of the Rules of Quantum Mechanics from Information-Theoretic Axioms
Fivel, Daniel I.
2012-02-01
Conventional quantum mechanics with a complex Hilbert space and the Born Rule is derived from five axioms describing experimentally observable properties of probability distributions for the outcome of measurements. Axioms I, II, III are common to quantum mechanics and hidden variable theories. Axiom IV recognizes a phenomenon, first noted by von Neumann (in Mathematical Foundations of Quantum Mechanics, Princeton University Press, Princeton, 1955) and independently by Turing (Teuscher and Hofstadter, Alan Turing: Life and Legacy of a Great Thinker, Springer, Berlin, 2004), in which the increase in entropy resulting from a measurement is reduced by a suitable intermediate measurement. This is shown to be impossible for local hidden variable theories. Axiom IV, together with the first three, almost suffice to deduce the conventional rules but allow some exotic, alternatives such as real or quaternionic quantum mechanics. Axiom V recognizes a property of the distribution of outcomes of random measurements on qubits which holds only in the complex Hilbert space model. It is then shown that the five axioms also imply the conventional rules for any finite dimension.
Theoretical study of a molecular turbine.
Perez-Carrasco, R; Sancho, J M
2013-10-01
We present an analytic and stochastic simulation study of a molecular engine working with a flux of particles as a turbine. We focus on the physical observables of velocity, flux, power, and efficiency. The control parameters are the external conservative force and the particle densities. We revise a simpler previous study by using a more realistic model containing multiple equidistant vanes complemented by stochastic simulations of the particles and the turbine. Here we show that the effect of the thermal fluctuations into the flux and the efficiency of these nanometric devices are relevant to the working scale of the system. The stochastic simulations of the Brownian motion of the particles and turbine support the simplified analytical calculations performed.
Theoretical Study of White Dwarf Double Stars
Hira, Ajit; Koetter, Ted; Rivera, Ruben; Diaz, Juan
2015-04-01
We continue our interest in the computational simulation of the astrophysical phenomena with a study of gravitationally-bound binary stars, composed of at least one white dwarf star. Of particular interest to astrophysicists are the conditions inside a white dwarf star in the time frame leading up to its explosive end as a Type Ia supernova, for an understanding of the massive stellar explosions. In addition, the studies of the evolution of white dwarfs could serve as promising probes of theories of gravitation. We developed FORTRAN computer programs to implement our models for white dwarfs and other stars. These codes allow for different sizes and masses of stars. Simulations were done in the mass interval from 0.1 to 2.0 solar masses. Our goal was to obtain both atmospheric and orbital parameters. The computational results thus obtained are compared with relevant observational data. The data are further analyzed to identify trends in terms of sizes and masses of stars. We hope to extend our computational studies to blue giant stars in the future. Research Supported by National Science Foundation.
Braun, Daniel; Giraud, Olivier; Braun, Peter A.
2010-03-01
We introduce and study a measure of ``quantumness'' of a quantum state based on its Hilbert-Schmidt distance from the set of classical states. ``Classical states'' were defined earlier as states for which a positive P-function exists, i.e. they are mixtures of coherent states [1]. We study invariance properties of the measure, upper bounds, and its relation to entanglement measures. We evaluate the quantumness of a number of physically interesting states and show that for any physical system in thermal equilibrium there is a finite critical temperature above which quantumness vanishes. We then use the measure for identifying the ``most quantum'' states. Such states are expected to be potentially most useful for quantum information theoretical applications. We find these states explicitly for low-dimensional spin-systems, and show that they possess beautiful, highly symmetric Majorana representations. [4pt] [1] Classicality of spin states, Olivier Giraud, Petr Braun, and Daniel Braun, Phys. Rev. A 78, 042112 (2008)
Experimental and theoretical study of reflux condensation
Energy Technology Data Exchange (ETDEWEB)
Bakke, Knut
1997-12-31
This thesis studies the separation of gas mixtures in a reflux condenser. also called a dephlegmator. Reflux condensation is separation of a gas mixture, in reflux flow with condensing liquid, under continuous heat removal. A numerical model of a dephlegmator for binary mixtures was developed. The model may readily be extended to multi-component mixtures, as the solution method is based on a matrix solver. Separation of a binary mixture in a reflux condenser test rig is demonstrated. The test facility contains a single-tube test section that was designed and built as part of the project. Test mixtures of propane and n-butane were used, and a total of 15 experiments are reported. Limited degree of separation was achieved due to limited heat transfer area and narrow boiling point range of the test mixture. The numerical model reproduces the experimental data within reasonable accuracy. Deviation between calculated and measured properties is less than 6% of the measured temperature and less than 5% of the measured flow rate. The model is based on mechanistic models of physical processes and is not calibrated or tuned to fit the experimental data. The numerical model is applied to a number of separation processes. These case studies show that the required heat transfer area increases rapidly with increments in top product composition (light component). Flooding limits the amount of reflux liquid. The dephlegmator is suitable for separation of feed mixtures that are rich in light components. The gliding temperature in the dephlegmation process enables utilization of top product as refrigerant, with subsequent energy saving as a result. 61 refs., 50 figs., 34 tabs.
Theoretical Studies of Strong Correlations in Cuprates
Mistark, Peter
This thesis presents work that has been done to describe the high temperature superconducting cuprates by going beyond first principles calculations using the Hubbard model with (pi,pi) antiferromagnetic and BCS superconducting order. The unique approach here is to fit the Hubbard model to either first principles or experimental band structure and obtain electronic structure properties by self consisting the antiferromagnetic and superconducting gaps as well as self consistently computing self energy corrections. The self energy corrections are determined through the QPGW model which correctly describes the cuprates as having intermediate coupling of electrons. These methods of modeling cuprates are used to describe the experimental results of spectroscopies such as photoemission and scanning tunneling spectroscopy. The first topic presented here studies the one, three, and four band versions of the Hubbard model. It is shown that, in the three and four band model, by fitting the tight binding parameters to first principles calculations and the antiferromagnetic gap to experimental gap measurements, cuprates should be described as charge transfer insulators instead of Mott insulators which is predicted by one band models. The one, three, and four band models with parameters fit to experiment predict a negative electronic compressibility. This phenomenon is shown to be due to a dramatic decrease in the Hubbard U with increased electron doping away from half filling. Switching focus to hole doped cuprates, the addition of superconducting order reveals a property known as Fermi surface free superconductivity. Fermi surface free superconductivity drives a topological transition from open to closed Fermi surfaces in the hole doped cuprates. STM measurements of the local density of states on hole doped cuprates show a gap filling rather than a gap closing with increased doping. A model of nanoscale phase separation in conjunction with a Coulomb gap which describes stripe
Theoretical studies of the marine sulfur cycle
Toon, Owen B.; Kasting, James B.; Liu, May S.
1985-01-01
Several reduced sulfur compounds are produced by marine organisms and then enter the atmosphere, where they are oxidized and ultimately returned to the ocean or the land. The oceanic dimethyl sulfide (DMS) flux, in particular, represents a significant fraction of the annual global sulfur input to the atmosphere. In the atmosphere, this gas is converted to sulfur dioxide (SO2), methane sulfonic acid, and other organic acids which are relatively stable and about which little is known. SO2 is a short lived gas which, in turn, is converted to sulfuric acid and other sulfate compounds which contribute significantly to acid rain. Because of the complexity of the sulfur system, it is not well understood even in the unperturbed atmosphere. However, a number of new observations and experiments have led to a significant increase in the understanding of this system. A number of one dimensional model experiments were conducted on the gas phase part of the marine sulfur cycle. The results indicate the measured concentration of DMS and the amplitude of its diurnal cycle are in agreement with estimates of its global flux. It was also found that DMS can make a large contribution to the background SO2 concentration in the free troposphere. Estimates of CS2 concentrations in the atmosphere are inconsistent with estimated fluxes; however, measured reaction rates are consistent with the observed steep tropospheric gradient in CS2. Observations of CS2 are extremely sparse. Further study is planned.
Theoretical studies of homogeneous catalysts mimicking nitrogenase.
Sgrignani, Jacopo; Franco, Duvan; Magistrato, Alessandra
2011-01-10
The conversion of molecular nitrogen to ammonia is a key biological and chemical process and represents one of the most challenging topics in chemistry and biology. In Nature the Mo-containing nitrogenase enzymes perform nitrogen 'fixation' via an iron molybdenum cofactor (FeMo-co) under ambient conditions. In contrast, industrially, the Haber-Bosch process reduces molecular nitrogen and hydrogen to ammonia with a heterogeneous iron catalyst under drastic conditions of temperature and pressure. This process accounts for the production of millions of tons of nitrogen compounds used for agricultural and industrial purposes, but the high temperature and pressure required result in a large energy loss, leading to several economic and environmental issues. During the last 40 years many attempts have been made to synthesize simple homogeneous catalysts that can activate dinitrogen under the same mild conditions of the nitrogenase enzymes. Several compounds, almost all containing transition metals, have been shown to bind and activate N₂ to various degrees. However, to date Mo(N₂)(HIPTN)₃N with (HIPTN)₃N= hexaisopropyl-terphenyl-triamidoamine is the only compound performing this process catalytically. In this review we describe how Density Functional Theory calculations have been of help in elucidating the reaction mechanisms of the inorganic compounds that activate or fix N₂. These studies provided important insights that rationalize and complement the experimental findings about the reaction mechanisms of known catalysts, predicting the reactivity of new potential catalysts and helping in tailoring new efficient catalytic compounds.
Theoretical Studies of Homogeneous Catalysts Mimicking Nitrogenase
Directory of Open Access Journals (Sweden)
Alessandra Magistrato
2011-01-01
Full Text Available The conversion of molecular nitrogen to ammonia is a key biological and chemical process and represents one of the most challenging topics in chemistry and biology. In Nature the Mo-containing nitrogenase enzymes perform nitrogen ‘fixation’ via an iron molybdenum cofactor (FeMo-co under ambient conditions. In contrast, industrially, the Haber-Bosch process reduces molecular nitrogen and hydrogen to ammonia with a heterogeneous iron catalyst under drastic conditions of temperature and pressure. This process accounts for the production of millions of tons of nitrogen compounds used for agricultural and industrial purposes, but the high temperature and pressure required result in a large energy loss, leading to several economic and environmental issues. During the last 40 years many attempts have been made to synthesize simple homogeneous catalysts that can activate dinitrogen under the same mild conditions of the nitrogenase enzymes. Several compounds, almost all containing transition metals, have been shown to bind and activate N2 to various degrees. However, to date Mo(N2(HIPTN3N with (HIPTN3N= hexaisopropyl-terphenyl-triamidoamine is the only compound performing this process catalytically. In this review we describe how Density Functional Theory calculations have been of help in elucidating the reaction mechanisms of the inorganic compounds that activate or fix N2. These studies provided important insights that rationalize and complement the experimental findings about the reaction mechanisms of known catalysts, predicting the reactivity of new potential catalysts and helping in tailoring new efficient catalytic compounds.
Theoretical study of cisplatin adsorption on silica
Energy Technology Data Exchange (ETDEWEB)
Simonetti, S., E-mail: ssimonet@uns.edu.ar [Departamento de Fisica and IFISUR, Universidad Nacional del Sur-CONICET, Av. Alem 1253, 8000 Bahia Blanca (Argentina); Departamentos de Ciencias Basicas e Ingenieria Mecanica, Universidad Tecnologica Nacional, 11 de Abril 461, 8000 Bahia Blanca (Argentina); Company, A. Diaz; Brizuela, G.; Juan, A. [Departamento de Fisica and IFISUR, Universidad Nacional del Sur-CONICET, Av. Alem 1253, 8000 Bahia Blanca (Argentina)
2011-11-15
The adsorption of cisplatin and its complexes, cis-[PtCl(NH{sub 3}){sub 2}]{sup +} and cis-[Pt(NH{sub 3}){sub 2}]{sup 2+}, on a SiO{sub 2}(1 1 1) hydrated surface has been studied by the Atom Superposition and Electron Delocalization method. The adiabatic energy curves for the adsorption of the drug and its products on the delivery system were considered. The electronic structure and bonding analysis were also performed. The molecule-surface interactions are formed at expenses of the OH surface bonds. The more important interactions are the Cl-H bond for cis-[PtCl{sub 2}(NH{sub 3}){sub 2}] and cis-[PtCl(NH{sub 3}){sub 2}]{sup +} adsorptions, and the Pt-O interaction for cis-[Pt(NH{sub 3}){sub 2}]{sup 2+} adsorption. The Cl p orbitals and Pt s, p y d orbitals of the molecule and its complexes, and the s H orbital and, the s and p orbitals of the O atoms of the hydrated surface are the main contribution to the surface bonds.
Theoretical and Experimental Studies in Accelerator Physics
Energy Technology Data Exchange (ETDEWEB)
Rosenzweig, James [Univ. of California, Los Angeles, CA (United States). Dept. of Physics and Astronomy
2017-03-08
. We note also that PBPL graduates remain as close elaborators for the program after leaving UCLA. The UCLA PBPL program is a foremost developer of on-campus facilities, such as the Neptune and Pegasus Laboratories, providing a uniquely strong environment for student-based research. In addition, the PBPL is a strong user of off-campus national lab facilities, such as SLAC FACET and NLCTA, and the BNL ATF. UCLA has also vigorously participated in the development of these facilities. The dual emphases on off- and on-campus opportunities permit the PBPL to address in an agile way a wide selection of cutting-edge research topics. The topics embraced by this proposal illustrate this program aspect well. These include: GV/m dielectric wakefield acceleration/coherent Cerenkov radiation experiments at FACET (E-201) and the ATF; synergistic laser-excited dielectric accelerator and light source development; plasma wakefield (PWFA) experiments on “Trojan horse” ionization injection (FACET E-210), quasi-nonlinear PWFA at BNL and the production at Neptune high transformer ratio plasma wakes; the inauguration of a new type of RF photoinjector termed “hybrid” at UCLA, and application to PWFA; space-charge dominated beam and cathode/near cathode physics; the study of advanced IFEL systems, for very high energy gain and utilization of novel OAM modes; the physcis of inverse Compton scattering (ICS), with applications to e+ production and γγ colliders; electron diffraction; and advanced beam diagnostics using coherent imaging techniques. These subjects are addressed under the leadership of PBPL director Prof. James Rosenzweig in Task A, and Prof. Pietro Musumeci in Task J, which was initiated following his OHEP Outstanding Junior Investigator award.
Theoretical Advanced Study Institute in Elementary Particle Physics
2017-01-01
The program will consist of a pedagogical series of lectures and seminars. Lectures will be given over a four-week period, three or four lectures per day, Monday through Friday. The audience will be composed primarily of advanced theoretical graduate students. Experimentalists with a strong background in theory are also encouraged to apply. Some post-doctoral fellows will be admitted, but preference will be given to applicants who will not have received their Ph.D. before 2017. The minimum background needed to get full benefit of TASI is a knowledge of quantum field theory (including RGEs) and familiarity with the Standard Model. Some familiarity with SUSY would be helpful. We hope to provide some subsidy, but students will need partial support from other sources. Rooms, meals, and access to all facilities will be provided at reasonable rates in beautifully located dormitories at the University of Colorado.
Theoretical Advanced Study Institute in Elementary Particle Physics
2006-01-01
This book contains write-ups of lectures from a summer school for advanced graduate students in elementary particle physics. In the first lecture, Scott Willenbrock gives an overview of the standard model of particle physics. This is followed by reviews of specific areas of standard model physics: precision electroweak analysis by James Wells, quantum chromodynamics and jets by George Sterman, and heavy quark effective field by Matthias Neubert. Developments in neutrino physics are discussed by André de Gouvea and the theory behind the Higgs boson is addressed by Laura Reina. Collider phenomenology from both experimental and theoretical perspectives are highlighted by Heidi Schellman and Tao Han. A brief survey of dynamical electroweak symmetry breaking is provided by R Sekhar Chivukula and Elizabeth H Simmons. Martin Schmaltz covers the recent proposals for “little” Higgs theories. Markus Luty describes what is needed to make supersymmetric theories realistic by breaking supersymmetry. There is an entir...
Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions
Energy Technology Data Exchange (ETDEWEB)
Allen, Wesley D. [Univ. of Georgia, Athens, GA (United States). Dept. of Chemistry. Center for Computational Quantum Chemistry; Schaefer, III, Henry F. [Univ. of Georgia, Athens, GA (United States). Dept. of Chemistry. Center for Computational Quantum Chemistry
2015-11-14
This is the final report of the theoretical studies of elementary hydrocarbon species and their reactions. Part A has a bibliography of publications supported by DOE from 2010 to 2016 and Part B goes into recent research highlights.
Busch, Paul; Pellonpää, Juha-Pekka; Ylinen, Kari
2016-01-01
This is a book about the Hilbert space formulation of quantum mechanics and its measurement theory. It contains a synopsis of what became of the Mathematical Foundations of Quantum Mechanics since von Neumann’s classic treatise with this title. Fundamental non-classical features of quantum mechanics—indeterminacy and incompatibility of observables, unavoidable measurement disturbance, entanglement, nonlocality—are explicated and analysed using the tools of operational quantum theory. The book is divided into four parts: 1. Mathematics provides a systematic exposition of the Hilbert space and operator theoretic tools and relevant measure and integration theory leading to the Naimark and Stinespring dilation theorems; 2. Elements develops the basic concepts of quantum mechanics and measurement theory with a focus on the notion of approximate joint measurability; 3. Realisations offers in-depth studies of the fundamental observables of quantum mechanics and some of their measurement implementations; and 4....
Sýkora, Rudolf; Novotný, Tomáš
2017-05-07
We present a method based on graph theory for the evaluation of the inelastic propensity rules for molecules exhibiting complete destructive quantum interference in their elastic transmission. The method uses an extended adjacency matrix corresponding to the structural graph of the molecule for calculating Green's function between the sites with attached electrodes and consequently states the corresponding conditions the electron-vibration coupling matrix must meet for the observation of an inelastic signal between the terminals. The method can be fully automated and we provide a functional website running a code using Wolfram Mathematica, which returns a graphical depiction of destructive quantum interference configurations together with the associated inelastic propensity rules for a wide class of molecules.
Sýkora, Rudolf; Novotný, Tomáš
2017-05-01
We present a method based on graph theory for the evaluation of the inelastic propensity rules for molecules exhibiting complete destructive quantum interference in their elastic transmission. The method uses an extended adjacency matrix corresponding to the structural graph of the molecule for calculating Green's function between the sites with attached electrodes and consequently states the corresponding conditions the electron-vibration coupling matrix must meet for the observation of an inelastic signal between the terminals. The method can be fully automated and we provide a functional website running a code using Wolfram Mathematica, which returns a graphical depiction of destructive quantum interference configurations together with the associated inelastic propensity rules for a wide class of molecules.
Theoretical observation of two state lasing from InAs/InP quantum-dash lasers
Khan, Mohammed Zahed Mustafa
2011-09-01
The effect of cavity length on the lasing wavelength of InAs/InP quantum dash (Qdash) laser is examined using the carrier-photon rate equation model including the carrier relaxation process from the Qdash ground state and excited state. Both, homogeneous and inhomogeneous broadening has been incorporated in the model. We show that ground state lasing occurs with longer cavity lasers and excited state lasing occurs from relatively short cavity lasers. © 2011 IEEE.
Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors
Directory of Open Access Journals (Sweden)
Omnia A. A. El-Shamy
2017-01-01
Full Text Available The efficiency of 1,3-benzodioxole derivatives as corrosion inhibitors is theoretically studied using quantum chemical calculation and Quantitative Structure Activity Relationship (QSAR. Different semiempirical methods (AM1, PM3, MNDO, MINDO/3, and INDO are applied in order to determine the relationship between molecular structure and their corrosion protection efficiencies. Different quantum parameters are obtained as the energy of highest occupied molecular orbital EHOMO, the energy of the lowest unoccupied molecular orbital ELUMO, energy gap ΔEg, dipole moment μ, and Mulliken charge on the atom. QSAR approach is applied to elucidate some important parameters as the hydrophobicity (Log P, surface area (S.A, polarization (P, and hydration energy (EHyd.
A theoretical and experimental study of coplanar waveguide shunt stubs
Dib, Nihad I.; Ponchak, George E.; Katehi, Linda P. B.
1993-01-01
A comprehensive theoretical and experimental study of straight and bent coplanar waveguide (CPW) shunt stubs is presented. In the theoretical analysis, the CPW is assumed to be inside a cavity while, the experiments are performed on open structures. For the analysis of CPW discontinuities with air-bridges, a hybrid technique was developed which was validated through extensive theoretical and experimental comparisons. The effect of the cavity resonances on the behavior of the stubs with and without air-bridges is investigated. In addition, the encountered radiation loss due to the discontinuities is evaluated experimentally.
Computational Studies of Strongly Correlated Quantum Matter
Shi, Hao
The study of strongly correlated quantum many-body systems is an outstanding challenge. Highly accurate results are needed for the understanding of practical and fundamental problems in condensed-matter physics, high energy physics, material science, quantum chemistry and so on. Our familiar mean-field or perturbative methods tend to be ineffective. Numerical simulations provide a promising approach for studying such systems. The fundamental difficulty of numerical simulation is that the dimension of the Hilbert space needed to describe interacting systems increases exponentially with the system size. Quantum Monte Carlo (QMC) methods are one of the best approaches to tackle the problem of enormous Hilbert space. They have been highly successful for boson systems and unfrustrated spin models. For systems with fermions, the exchange symmetry in general causes the infamous sign problem, making the statistical noise in the computed results grow exponentially with the system size. This hinders our understanding of interesting physics such as high-temperature superconductivity, metal-insulator phase transition. In this thesis, we present a variety of new developments in the auxiliary-field quantum Monte Carlo (AFQMC) methods, including the incorporation of symmetry in both the trial wave function and the projector, developing the constraint release method, using the force-bias to drastically improve the efficiency in Metropolis framework, identifying and solving the infinite variance problem, and sampling Hartree-Fock-Bogoliubov wave function. With these developments, some of the most challenging many-electron problems are now under control. We obtain an exact numerical solution of two-dimensional strongly interacting Fermi atomic gas, determine the ground state properties of the 2D Fermi gas with Rashba spin-orbit coupling, provide benchmark results for the ground state of the two-dimensional Hubbard model, and establish that the Hubbard model has a stripe order in the
Energy Technology Data Exchange (ETDEWEB)
Nolting, Wolfgang [Humboldt-Universitaet, Berlin (Germany)
2015-07-01
The basic course theoretical physics, quantum mechanics covers the following issues: quantum theory of angular momentum: orbital angular momentum, spin, relativistic theory of the electron, addition of momentum; central potential: fundamentals, coulomb potential, spherical symmetric potential well, the free particle; approximation procedures: variational method, time independent perturbation theory, time dependent (Dirac) perturbation theory, quasi-classical approximation (WKB method); many-particle systems: identical particles, second quantization, applications; scattering theory: fundamentals, partial waves method, integral equations for scattering problems, formal scattering theory.
Directory of Open Access Journals (Sweden)
Debashis De
2011-07-01
Full Text Available The photoemission from quantum wires and dots of effective mass superlattices of optoelectronic materials was investigated on the basis of newly formulated electron energy spectra, in the presence of external light waves, which controls the transport properties of ultra-small electronic devices under intense radiation. The effect of magnetic quantization on the photoemission from the aforementioned superlattices, together with quantum well superlattices under magnetic quantization, has also been investigated in this regard. It appears, taking HgTe/Hg1−xCdxTe and InxGa1−xAs/InP effective mass superlattices, that the photoemission from these quantized structures is enhanced with increasing photon energy in quantized steps and shows oscillatory dependences with the increasing carrier concentration. In addition, the photoemission decreases with increasing light intensity and wavelength as well as with increasing thickness exhibiting oscillatory spikes. The strong dependence of the photoemission on the light intensity reflects the direct signature of light waves on the carrier energy spectra. The content of this paper finds six different applications in the fields of low dimensional systems in general.
Comparison studies of infrared photodetectors with a quantum-dot and a quantum-wire base
El Tokhy, M. S.; Mahmoud, I. I.; Konber, H. A.
2011-12-01
This paper mainly presents a theoretical analysis for the characteristics of quantum dot infrared photodetectors (QDIPs) and quantum wire infrared photodetectors (QRIPs). The paper introduces a unique mathematical model of solving Poisson's equations with the usage of Lambert W functions for infrared detectors' structures based on quantum effects. Even though QRIPs and QDIPs have been the subject of extensive researches and development during the past decade, it is still essential to implement theoretical models allowing to estimate the ultimate performance of those detectors such as photocurrent and its figure-of-merit detectivity vs. various parameter conditions such as applied voltage, number of quantum wire layers, quantum dot layers, lateral characteristic size, doping density, operation temperature, and structural parameters of the quantum dots (QDs), and quantum wires (QRs). A comparison is made between the computed results of the implemented models and fine agreements are observed. It is concluded from the obtained results that the total detectivity of QDIPs can be significantly lower than that in the QRIPs and main features of the QRIPs such as large gap between the induced photocurrent and dark current of QRIP which allows for overcoming the problems in the QDIPs. This confirms what is evaluated before in the literature. It is evident that by increasing the QD/QR absorption volume in QDIPs/QRIPs as well as by separating the dark current and photocurrents, the specific detectivity can be improved and consequently the devices can operate at higher temperatures. It is an interesting result and it may be benefit to the development of QDIP and QRIP for infrared sensing applications.
Theoretical and experimental studies of 3β-acetoxy-5α-cholestan-6-one oxime
Khan, Azhar U.; Avecillia, Fernando; Malik, Nazia; Khan, Md. Shahzad; Khan, Mohd Shahid; Mushtaque, Md.
2016-10-01
Steroidal oxime (3β-acetoxy-5α-cholestan- 6-one oxime) has been synthesized using microwave-induced reaction in 3.5 min using saturated steroidal ketone and aqueous hydroxylamine hydrochloride in ethanol. The structure of the compound was elucidated by UV, IR, 1H NMR and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV analysis were performed by density functional theory (DFT) at Becke-3-Lee-Yang-Parr(B3LYP) exchange-correlation functional in combination with 6-31++G(d,p) basis sets. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with experimental values. Theoretical wavelength at 214.88 cm-1 correspond to the experimental value 214.0 cm-1. The nature of this transition is n → π*. The theoretical results are in good agreement with experiment results.
Nguyen, Thanh Lam; Stanton, John F.
2017-10-01
Hydrogen abstraction from NH3 by OH to produce H2O and NH2—an important reaction in combustion of NH3 fuel—was studied with a theoretical approach that combines high level quantum chemistry and advanced chemical kinetics methods. Thermal rate constants calculated from first principles agree well (within 5%-20%) with available experimental data over a temperature range that extends from 200 to 2500 K. Quantum mechanical tunneling effects were found to be important; they lead to a decided curvature and non-Arrhenius behavior for the rate constant.
Lee, Wentao; He, Haixiang; Chen, Maodu
2017-03-01
Employing the state-to-state time-dependent quantum wave packet method, the Au++H2 reactive scattering with initial states v = 0, j = 0 and 1 were investigated. Total reaction probabilities, product state-resolved integral cross-sections (ICSs) and differential cross-sections (DCSs) were calculated up to collision energy of 4.5 eV. The numerical results show that total reaction probabilities and ICSs increase with increasing collision energies, and there is little effect to the reactive scattering processes from the rotational excitation of H2 molecule. Below collision energy of around 3.0 eV, the role of the potential well in the entrance channel is significant and the reactive scattering proceeds dominantly by an indirect process, which leads to a nearly symmetric shape of the DCSs. With collision energy higher than 4.0 eV, the reactive scattering proceeds through a direct process, which leads to a forward biased DCSs, and also a hotter rotational distributions of the products. Total ICS agrees with the results by the quasi-classical trajectories theory very well, which suggests that the quantum effects in this reactive process are not obvious. However, the agreement between the experimental total cross-section and our theoretical result is not so good. This may be due to the uncertainty of the experiment or/and the inaccuracy of the potential energy surface.
Energy Technology Data Exchange (ETDEWEB)
Svelle, Stian
2004-07-01
The primary objective of the present work is to obtain new insight into the reaction mechanism of the zeolite catalyzed methanol-to-hydrocarbons (MTH) reaction. It was decided to use both experimental and computational techniques to reach this goal. An investigation of the n-butene + methanol system was therefore initiated. Over time, it became apparent that it was possible to determine the rate for the methylation of n-butene by methanol. The ethene and propene systems were therefore reexamined in order to collect kinetic information also for those cases. With the development of user-friendly quantum chemistry programs such as the Gaussian suite of programs, the possibility of applying quantum chemical methods to many types of problems has become readily available even for non-experts. When performing mechanistic studies, there is quite often a considerable synergy effect when combining experimental and computational approaches. The methylation reactions mentioned above turned out to be an issue well suited for quantum chemical investigations. The incentive for examining the halomethane reactivity was the clear analogy to the MTH reaction system. Alkene dimerization was also a reaction readily examined with quantum chemistry. As discussed in the introduction of this thesis, polymethylbenzenes, or their cationic counterparts, are suspected to be key intermediates in the MTH reaction. It was therefore decided to investigate the intrinsic reactivity of these species in the gas-phase by employing sophisticated mass spectrometric (MS) techniques in collaboration with the MS group at the Department of Chemistry, University of Oslo The data thus obtained will also be compared with results from an ongoing computational study on gas phase polymethylbenzenium reactivity. 6 papers presenting various studies are included. The titles are: 1) A Theoretical Investigation of the Methylation of Alkenes with Methanol over Acidic Zeolites. 2) A Theoretical Investigation of the
Controlling Quantum Information
Landahl, A J
2002-01-01
Quantum information science explores ways in which quantum physical laws can be harnessed to control the acquisition, transmission, protection, and processing of information. This field has seen explosive growth in the past several years from progress on both theoretical and experimental fronts. Essential to this endeavor are methods for controlling quantum information. In this thesis, I present three new approaches for controlling quantum information. First, I present a new protocol for continuously protecting unknown quantum states from noise. This protocol combines and expands ideas from the theories of quantum error correction and quantum feedback control. The result can outperform either approach by itself. I generalize this protocol to all known quantum stabilizer codes, and study its application to the three-qubit repetition code in detail via Monte Carlo simulations. Next, I present several new protocols for controlling quantum information that are fault-tolerant. These protocols require only local qu...
He, Fu-yuan; Deng, Kai-wen; Huang, Sheng; Liu, Wen-long; Shi, Ji-lian
2013-09-01
The paper aims to elucidate and establish a new mathematic model: the total quantum statistical moment standard similarity (TQSMSS) on the base of the original total quantum statistical moment model and to illustrate the application of the model to medical theoretical research. The model was established combined with the statistical moment principle and the normal distribution probability density function properties, then validated and illustrated by the pharmacokinetics of three ingredients in Buyanghuanwu decoction and of three data analytical method for them, and by analysis of chromatographic fingerprint for various extracts with different solubility parameter solvents dissolving the Buyanghanwu-decoction extract. The established model consists of four mainly parameters: (1) total quantum statistical moment similarity as ST, an overlapped area by two normal distribution probability density curves in conversion of the two TQSM parameters; (2) total variability as DT, a confidence limit of standard normal accumulation probability which is equal to the absolute difference value between the two normal accumulation probabilities within integration of their curve nodical; (3) total variable probability as 1-Ss, standard normal distribution probability within interval of D(T); (4) total variable probability (1-beta)alpha and (5) stable confident probability beta(1-alpha): the correct probability to make positive and negative conclusions under confident coefficient alpha. With the model, we had analyzed the TQSMS similarities of pharmacokinetics of three ingredients in Buyanghuanwu decoction and of three data analytical methods for them were at range of 0.3852-0.9875 that illuminated different pharmacokinetic behaviors of each other; and the TQSMS similarities (ST) of chromatographic fingerprint for various extracts with different solubility parameter solvents dissolving Buyanghuanwu-decoction-extract were at range of 0.6842-0.999 2 that showed different constituents
An Activity Theoretical Approach to Social Interaction during Study Abroad
Shively, Rachel L.
2016-01-01
This case study examines how one study abroad student oriented to social interaction during a semester in Spain. Using an activity theoretical approach, the findings indicate that the student not only viewed social interaction with his Spanish host family and an expert-Spanish-speaking age peer as an opportunity for second language (L2) learning,…
Diffusion in liquids a theoretical and experimental study
Tyrrell, H J V
1984-01-01
Diffusion in Liquids: A Theoretical and Experimental Study aims to discuss the principles, applications, and advances in the field of diffusion, thermal diffusion, and thermal conduction in liquid systems. The book covers topics such as the principles of non-equilibrium thermodynamics; diffusion in binary and multicompetent systems; and experimental methods of studying diffusion processes in liquids. Also covered in the book are topics such as the theoretical interpretations of diffusion coefficients; hydrodynamic and kinetic theories; and diffusion in electrolyte systems. The text is recommen
Reversible and quantum circuits optimization and complexity analysis
Abdessaied, Nabila
2016-01-01
This book presents a new optimization flow for quantum circuits realization. At the reversible level, optimization algorithms are presented to reduce the quantum cost. Then, new mapping approaches to decompose reversible circuits to quantum circuits using different quantum libraries are described. Finally, optimization techniques to reduce the quantum cost or the delay are applied to the resulting quantum circuits. Furthermore, this book studies the complexity of reversible circuits and quantum circuits from a theoretical perspective.
Kłosińska-Szmurło, E.; Pluciński, F. A.; Grudzień, M.; Betlejewska-Kielak, K.; Biernacka, J.; Mazurek, A. P.
2014-01-01
The aim of this investigation is to identify, by in silico and in vitro methods, the molecular determinants, e.g., solubility in an aqueous medium and lipophilic properties, which have an effect on the bioavailability of five selected fluoroquinolones. These properties were estimated by analysis of the electrostatic potential pattern and values of free energy of solvation as well as the partition coefficients of the studied compounds. The study is based on theoretical quantum-chemical methods...
Theoretical and Methodological Perspectives on Designing Video Studies of Interaction
Directory of Open Access Journals (Sweden)
Anna-Lena Rostvall
2005-12-01
Full Text Available In this article the authors discuss the theoretical basis for the methodological decisions made during the course of a Swedish research project on interaction and learning. The purpose is to discuss how different theories are applied at separate levels of the study. The study is structured on three levels, with separate sets of research questions and theoretical concepts. The levels reflect a close-up description, a systematic analysis, and an interpretation of how teachers and students act and interact. The data consist of 12 hours of video-recorded and transcribed music lessons from high school and college. Through a multidisciplinary theoretical framework, the general understanding of teaching and learning in terms of interaction can be widened. The authors also present a software tool developed to facilitate the processes of transcription and analysis of the video data.
Energy Technology Data Exchange (ETDEWEB)
Kober, Martin
2010-07-01
The specific content of the present thesis is presented in the following way. First the most important contents of quantum theory and general relativity theory are presented. In connection with the general relativity theory the mathematical property of the diffeomorphism invariance plays the deciding role, while concerning the quantum theory starting from the Copenhagen interpretation first the measurement problem is treated, before basing on the analysis of concrete phenomena and the mathematical apparatus of quantum theory the nonlocality is brought into focus as an important property. This means that both theories suggest a relationalistic view of the nature of the space. This analysis of the theoretical foundations of quantum theory and general relativity theory in relation to the nature of the space obtains only under inclusion of Kant's philosophy and his analysis of the terms space and time as fundamental forms of perception its full persuasive power. Then von Weizsaeckers quantum theory of the ur-alternatives is presented. Finally attempts are made to apply the obtained knowledge to the question of the quantum-theoretical formulation of general relativity theory.
Quantum information and computation
Bub, Jeffrey
2005-01-01
This article deals with theoretical developments in the subject of quantum information and quantum computation, and includes an overview of classical information and some relevant quantum mechanics. The discussion covers topics in quantum communication, quantum cryptography, and quantum computation, and concludes by considering whether a perspective in terms of quantum information sheds new light on the conceptual problems of quantum mechanics.
Study of metallothionein-quantum dots interactions.
Tmejova, Katerina; Hynek, David; Kopel, Pavel; Krizkova, Sona; Blazkova, Iva; Trnkova, Libuse; Adam, Vojtech; Kizek, Rene
2014-05-01
Nanoparticles have gained increasing interest in medical and in vivo applications. Metallothionein (MT) is well known as a maintainer of metal ions balance in intracellular space. This is due to high affinity of this protein to any reactive species including metals and reactive oxygen species. The purpose of this study was to determine the metallothionein-quantum dots interactions that were investigated by spectral and electrochemical techniques. CuS, CdS, PbS, and CdTe quantum dots (QDs) were analysed. The highest intensity was shown for CdTe, than for CdS measured by fluorescence. These results were supported by statistical analysis and considered as significant. Further, these interactions were analysed using gel electrophoresis, where MT aggregates forming after interactions with QDs were detected. Using differential pulse voltammetry Brdicka reaction, QDs and MT were studied. This method allowed us to confirm spectral results and, moreover, to observe the changes in MT structure causing new voltammetric peaks called X and Y, which enhanced with the prolonged time of interaction up to 6 h. Copyright © 2014 Elsevier B.V. All rights reserved.
Computational security of quantum encryption
Alagic, G.; Broadbent, A.; Fefferman, B.; Gagliardoni, T.; Schaffner, C.; St. Jules, M.; Nascimento, A.C.A.; Barreto, P.
2016-01-01
Quantum-mechanical devices have the potential to transform cryptography. Most research in this area has focused either on the information-theoretic advantages of quantum protocols or on the security of classical cryptographic schemes against quantum attacks. In this work, we initiate the study of
Theoretical studies of the spin-Hamiltonian parameters for the ...
Indian Academy of Sciences (India)
Home; Journals; Pramana – Journal of Physics; Volume 70; Issue 4. Theoretical studies of the spin-Hamiltonian parameters for the orthorhombic Pr4+ centers in Sr2CeO4 ... Author Affiliations. Wen-Lin Feng1. Department of Applied Physics, Chongqing Institute of Technology, Chongqing 400050, People Republic of China ...
A theoretical study on interaction of proline with gold cluster
Indian Academy of Sciences (India)
Author for correspondence (harjinder.singh@iiit.ac.in) small gold clusters with xDNA base pairs (Sharma et al. 2009) have motivated us to carry out a theoretical study on interaction of proline with gold nanoparticles. Proline is unique among the natural amino acids as its side chain is cyclized to the backbone, which gives ...
Trends In The Study Of Language Variation:Theoretical And ...
African Journals Online (AJOL)
Register study, stylistics, sociolinguistics, discourse analysis, and English for specific purposes all deal with language variation. This can be gleaned from several perspectives. In this paper, however, we have tried to look at the issue of variation from two main perspectives namely: the theoretical and the taxonomic.
An experimental and theoretical study of oligo- and polyelectrolyte adsorption
Schee, van der H.A.
1984-01-01
The purpose of this study is the description of the behaviour of a model polyelectrolyte near a model interface.
Chapter 1 gives a general background and the outline of the investigations.
The chapters 2 and 3 comprise the theoretical parts. Chapter 2 considers the applicability of
THEORETICAL STUDY (AB INITIO AND DFT METHODS) ON ...
African Journals Online (AJOL)
Theoretical study on acidic dissociation constant of xylenol orange in aqueous solution. Bull. Chem. Soc. Ethiop. 2017, 31(1). 129 modeled. Hartree-Fock ab initio and density functional geometry optimizations were performed with the Gaussian 09 program. The optimizations were done using HF/6-31+G(d) method. The.
Theoretical study of catalytic hydrogenation of oxirane and its methyl ...
African Journals Online (AJOL)
C3H6O) is its methyl derivative. Theoretical studies on catalytic hydrogenation of both compounds, in presence of aluminium chloride (AlCl3) catalyst, are carried out. The products of reactions are ethanol and propan-1-ol from oxirane and ...
Theoretical study on the molecular and crystal structures of nitrogen ...
Indian Academy of Sciences (India)
mainly contributed by the p orbital of N atom and the valence band (HOCO) from the p orbital of F atom. Keywords. Molecular; crystal; structure; property; theoretical study. 1. Introduction ... the global search was confined to these groups only. By analyzing the simulation trajectory of molecular packing within seven space ...
Piezoelectricity in quasicrystals: A group-theoretical study
Indian Academy of Sciences (India)
and tabulated employing a compact notation. The results of this group-theoretical study are briefly discussed. Keywords. Quasicrystals; pentagonal and icosahedral point groups; piezoelectricity; non-vanishing and independent tensor coefficients; irreducible representations; compo- sition series. PACS Nos 62.40+i; 77.60+v.
Synthesis, experimental and theoretical studies of two cocrystals in 1 ...
Indian Academy of Sciences (India)
Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 11. Synthesis, experimental and theoretical studies of two cocrystals in 1:1 stoichiometric ratio from 4,4'-bithiazole-2,2'-diamine with two hydrogen acceptor molecules. Zohreh Rashidi Ranjbar Ali Morsali. Articles Volume 127 Issue 11 November 2015 pp ...
Theoretical study on the optical properties of polyvinylidene fluoride crystal
Duan Chun Gang; Yin Wei Guo; Liu Jian Jun; Hardy, J R; Bai Meng Jun; Ducharme, S
2003-01-01
We report our first-principles studies on the linear and non-linear optical properties of ferroelectric polyvinylidene fluoride crystal. Calculated values of the refractive indices agree well with experiments. As regards the second-harmonic-generation coefficients, theoretical values are larger than experimental ones. Possible reasons for the discrepancy are discussed.
Theoretical study on mechanism, kinetics, and thermochemistry of ...
Indian Academy of Sciences (India)
Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 6. Theoretical study on mechanism, kinetics, and thermochemistry of the gas phase reaction of 2,2,2-trifluoroethyl butyrate with OH radicals at 298 K. Nand Kishor Gour Bhupesh Kumar Mishra Hari Ji Singh. Regular Articles Volume 127 Issue 6 June 2015 ...
Theoretical Prediction of Hydrogen-Bond Basicity pKBHX Using Quantum Chemical Topology Descriptors
2014-01-01
Hydrogen bonding plays an important role in the interaction of biological molecules and their local environment. Hydrogen-bond strengths have been described in terms of basicities by several different scales. The pKBHX scale has been developed with the interests of medicinal chemists in mind. The scale uses equilibrium constants of acid···base complexes to describe basicity and is therefore linked to Gibbs free energy. Site specific data for polyfunctional bases are also available. The pKBHX scale applies to all hydrogen-bond donors (HBDs) where the HBD functional group is either OH, NH, or NH+. It has been found that pKBHX can be described in terms of a descriptor defined by quantum chemical topology, ΔE(H), which is the change in atomic energy of the hydrogen atom upon complexation. Essentially the computed energy of the HBD hydrogen atom correlates with a set of 41 HBAs for five common HBDs, water (r2 = 0.96), methanol (r2 = 0.95), 4-fluorophenol (r2 = 0.91), serine (r2 = 0.93), and methylamine (r2 = 0.97). The connection between experiment and computation was strengthened with the finding that there is no relationship between ΔE(H) and pKBHX when hydrogen fluoride was used as the HBD. Using the methanol model, pKBHX predictions were made for an external set of bases yielding r2 = 0.90. Furthermore, the basicities of polyfunctional bases correlate with ΔE(H), giving r2 = 0.93. This model is promising for the future of computation in fragment-based drug design. Not only has a model been established that links computation to experiment, but the model may also be extrapolated to predict external experimental pKBHX values. PMID:24460383
2018-01-01
"Modern physics is rife with provocative and fascinating ideas, from quantum mechanics to the multiverse. But as interesting as these concepts are, they are also easy to understand. This book, written with deft hands by true experts in the field, helps to illuminate some of the most important and game-changing ideas in physics today." Sean M. Carroll "The Multiversal book series is equally unique, providing book-length extensions of the lectures with enough additional depth for those who truly want to explore these fields, while also providing the kind of clarity that is appropriate for interested lay people to grasp the general principles involved. " Lawrence M. Krauss Th...
Theoretical study of a twin-tube magnetorheological damper concept
Gołdasz, Janusz
2017-01-01
In this study, the author presents a theoretical model of a semi-active magnetorheological (MR) twin-tube damper concept. The model relies on geometric variables and material properties and can be used in engineering and research studies on damper structures. Other non-linear characteristics, namely, the fluid chamber compressibility, fluid inertia, cylinder elasticity, friction, one-way check valves are included into the model as well. The author studies the performance of the damper model a...
Theoretical studies of the spin-Hamiltonian parameters for the ...
Indian Academy of Sciences (India)
Theoretical studies of spin-Hamiltonian (SH) parameters associated with. Pr4+ in Sr2CeO4 single crystals have been made by ... other is the perturbation theory method (PTM) [7,8]. As suggested in previous studies [7–10], the PTM ... k (θj,φj) can be obtained from the local lattice struc- tural parameters of the studied system.
Theoretical study of the AlO blue-green (B2Sigma + - X2Sigma +) band system
Partridge, H.; Langhoff, S. R.; Lengsfield, B. H., III; Liu, B.
1983-01-01
Two independent, extensive theoretical calculations are reported for the relative band strengths of the AlO (B2Sigma + - X2Sigma +) blue-green system and for the radiative lifetimes of the lowest few vibrational levels of the B2Sigma(+) state. The theoretical lifetimes, which include a small (less than -.5 percent) contribution from bound-bound transitions into the A2Pi state, are in excellent agreement with laser fluorescence studies. The theoretical lifetimes increase monotonically and very slowly with increasing vibrational quantum number. The relative band strengths for the blue-green system derived from the two theoretical calculations are in excellent agreement, but differ systematically from the relative band strengths of Linton and Nicholls (1969). The present results suggest that their self-absorption corrections are not large enough, resulting in relative intensities that are too large, especially for the weak bands with r centroids less than 1.5 A.
Drug and Alcohol Studies (Volume 2: Theoretical Studies)
MacGregor, S.; Thom, B
2014-01-01
VOLUME TWO: THEORETICAL PERSPECTIVES Excerpt from Drug, Set and Setting: The Basis for Controlled Intoxicant Use N. Zinberg Sociocultural Anthropology and Alcohol and Drug Research Geoffrey Hunt and Judith Barker Towards a Unified Theory Addiction Is a Brain Disease and It Matters Alan Leshner Drug Dependence A. Thomas McLellan et al A Chronic Mental Illness Alcohol Dependence Griffith Edwards and Milton Gross Provisional Description of a Clinical Syndrome Illicit Drugs and the Rise of Epidem...
Quantum information processing in nanostructures Quantum optics; Quantum computing
Reina-Estupinan, J H
2002-01-01
Since information has been regarded os a physical entity, the field of quantum information theory has blossomed. This brings novel applications, such as quantum computation. This field has attracted the attention of numerous researchers with backgrounds ranging from computer science, mathematics and engineering, to the physical sciences. Thus, we now have an interdisciplinary field where great efforts are being made in order to build devices that should allow for the processing of information at a quantum level, and also in the understanding of the complex structure of some physical processes at a more basic level. This thesis is devoted to the theoretical study of structures at the nanometer-scale, 'nanostructures', through physical processes that mainly involve the solid-state and quantum optics, in order to propose reliable schemes for the processing of quantum information. Initially, the main results of quantum information theory and quantum computation are briefly reviewed. Next, the state-of-the-art of ...
Theoretical study of fractal growth and stability on surface
DEFF Research Database (Denmark)
Dick, Veronika V.; Solov'yov, Ilia; Solov'yov, Andrey V.
2009-01-01
We perform a theoretical study of the fractal growing process on surface by using the deposition, diffusion, aggregation method. We present a detailed analysis of the post-growth processes occurring in a nanofractal on surface. For this study we developed a method which describes the internal dyn...... dynamics of particles in a fractal and accounts for their diffusion and detachment. We demonstrate that these kinetic processes are responsible for the formation of the final shape of the islands on surface after the post-growth relaxation.......We perform a theoretical study of the fractal growing process on surface by using the deposition, diffusion, aggregation method. We present a detailed analysis of the post-growth processes occurring in a nanofractal on surface. For this study we developed a method which describes the internal...
Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications
Ma, Q.; Boulet, C.; Tipping, R. H.
2015-01-01
The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS (Energy-Corrected Sudden) and IOS (Infinite-Order Sudden) models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on
Theoretical studies on the reaction pathways of electronically excited DAAF
Energy Technology Data Exchange (ETDEWEB)
Quenneville, Jason M [Los Alamos National Laboratory; Moore, David S [Los Alamos National Laboratory
2009-01-01
an explosive compound. Here we describe high level quantum chemistry calculations aimed at mapping the electronic states involved in excitation of 3,3{prime}-Diamino-4,4{prime}-azoxyfurazan (DAAF) with 400-nm light. DAAF is a high-nitrogen high explosive that is of interest for its relative insensitivity to shock compression. The goal of the theoretical work described here is to determine the competing pathways for radiative and non-radiative electronic state quenching in an effort to help guide spectroscopic experiments being conducted in tandem.
Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications
Ma, Q.
2015-12-01
The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS and IOS models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on interaction potentials between molecular absorber and
Theoretical Study of Structure and Synthesis Mechanism of Superheavy Nuclei
Zhou, Shan-Gui
The study of superheavy nuclei (SHN) is on the frontier of modern nuclear physics. In recent years, we have carried out theoretical investigations of both the structure properties and the synthesis mechanism of SHN. In this contribution, we briefly review these progresses and focus on the study of potential energy surfaces and fission barriers of actinide nuclei by using the MDC-RMF model and that of the fusion mechanism by using the ImQMD model.
Optical studies of capped quantum dots
Wuister, S.F.
2005-01-01
This thesis describes the synthesis and spectroscopy of CdSe and CdTe semiconductor quantum dots (QDs). The first chapter gives an introduction into the unique size dependent properties of semiconductor quantum dots. Highly luminescent QDs of CdSe and CdTe were prepared via a high temperature method
Department of Theoretical Physics
Energy Technology Data Exchange (ETDEWEB)
Kwiecinski, J. [Institute of Nuclear Physics, Cracow (Poland)
1994-12-31
The research done at the Department of Theoretical Physics of the Niewodniczanski Institute of Nuclear Physics in 1993 is presented. The research program includes: - the role of Galilean relativity principle in quantum mechanics, dense and/or hot hadronic matter and the structure of hadrons studied in particle and nuclear interactions.
Department of Theoretical Physics
Energy Technology Data Exchange (ETDEWEB)
Kwiecinski, J. [Institute of Nuclear Physics, Cracow (Poland)
1992-12-31
The research done at the Department of Theoretical Physics of the Niewodniczanski Institute of Nuclear Physics in 1991 are presented. The research program includes: the role of Galilean relativity principle in quantum mechanics, dense and/or hot hadronic matter and the structure of hadrons studied in particle and nuclear interactions.
Information Theoretic Studies and Assessment of Space Object Identification
2014-03-24
AFRL-OSR-VA-TR-2014-0119 INFORMATION THEORETIC STUDIES AND ASSESMENTS OF SPACE-OBJECT IDENTIFICATION Sudhakar Prasad UNIVERSITY OF NEW MEXICO Final... computational -imaging approach to encoding the field depth of a target using the rotation of a point-spread function based on the orbital angular momentum (OAM... Computing the statistical entropy and associated MI requires the evaluation of statistical averages of logarithms of PDs and their ratios, as we have
Mizutani, Akihiro; Sasaki, Toshihiko; Kato, Go; Takeuchi, Yuki; Tamaki, Kiyoshi
2018-01-01
We prove the information-theoretic security of the differential-phase-shift (DPS) quantum key distribution (QKD) protocol in the asymptotic regime based on the complementarity approach (arXiv:0704.3661 (2007)). Our security proof provides a slightly better key generation rate compared to the one derived in the previous security proof in (arXiv:1208.1995 (2012)) that is based on the Shor–Preskill approach (Shor and Preskill 2000 Phys. Rev. Lett. 85 441). This improvement is obtained because the complementarity approach can employ more detailed information on Alice’s sending state in estimating the leaked information to an eavesdropper. Moreover, we remove the necessity of the numerical calculation that was needed in the previous analysis to estimate the leaked information. This leads to an advantage that our security proof enables us to evaluate the security of the DPS protocol with any block size. This paper highlights one of the fundamental differences between the Shor–Preskill and the complementarity approaches.
Experimental and theoretical study on the electrospinning nanoporous fibers process
Energy Technology Data Exchange (ETDEWEB)
Zhao, Jianghui; Si, Na [National Engineering Laboratory for Modern Silk, College of Textile and Clothing Engineering, Soochow University, Suzhou (China); Xu, Lan, E-mail: lanxu@suda.edu.cn [National Engineering Laboratory for Modern Silk, College of Textile and Clothing Engineering, Soochow University, Suzhou (China); Nantong Textile Institute of Soochow University, Nantong (China); Tang, Xiaopeng; Song, Yanhua; Sun, Zhaoyang [National Engineering Laboratory for Modern Silk, College of Textile and Clothing Engineering, Soochow University, Suzhou (China)
2016-02-15
Porous materials can be prepared by sol–gel method, hydrothermal synthesis method, electrospinning and other methods. In this paper, electrospun porous nanofibers were prepared by adjusting electrospinning parameters. And the properties of obtained porous nanofiber mats were investigated. Theoretical analysis and experiment research were carried out to research mechanical mechanism of electrospun porous nanofibers, and could be used to optimize and control the porous structure. The theoretical analysis results were further verified according to the experimental data. In addition, Bernoulli equation was used to study the electrospinning “splaying” process. We found the ratio of pore width to pore length was varied along with the variation of the internal pressure of the jet, and the internal pressure of the jet increases with the velocity of the charged jet decreases. - Highlights: • Mechanical mechanism of electrospun porous nanofibers process was studied. • A simplifying gas–liquid two-phase flow model was established. • Bernoulli equation was used to study the electrospinning “splaying” process. • The theoretical results were in good agreement with the experimental data. • The electrospinning parameters affected the surface morphology of charged jet.
Sociomateriality: a theoretical framework for studying distributed medical education.
MacLeod, Anna; Kits, Olga; Whelan, Emma; Fournier, Cathy; Wilson, Keith; Power, Gregory; Mann, Karen; Tummons, Jonathan; Brown, Peggy Alexiadis
2015-11-01
Distributed medical education (DME) is a type of distance learning in which students participate in medical education from diverse geographic locations using Web conferencing, videoconferencing, e-learning, and similar tools. DME is becoming increasingly widespread in North America and around the world.Although relatively new to medical education, distance learning has a long history in the broader field of education and a related body of literature that speaks to the importance of engaging in rigorous and theoretically informed studies of distance learning. The existing DME literature is helpful, but it has been largely descriptive and lacks a critical "lens"-that is, a theoretical perspective from which to rigorously conceptualize and interrogate DME's social (relationships, people) and material (technologies, tools) aspects.The authors describe DME and theories about distance learning and show that such theories focus on social, pedagogical, and cognitive considerations without adequately taking into account material factors. They address this gap by proposing sociomateriality as a theoretical framework allowing researchers and educators to study DME and (1) understand and consider previously obscured actors, infrastructure, and other factors that, on the surface, seem unrelated and even unimportant; (2) see clearly how the social and material components of learning are intertwined in fluid, messy, and often uncertain ways; and (3) perhaps think differently, even in ways that disrupt traditional approaches, as they explore DME. The authors conclude that DME brings with it substantial investments of social and material resources, and therefore needs careful study, using approaches that embrace its complexity.
Interacting sources for high-precision atom interferometry - a theoretical study
Posso Trujillo, Katerine; Ahlers, Holger; Schubert, Christian; Ertmer, Wolfgang; Rasel, Ernst; Gaaloul, Naceur
2014-05-01
We theoretically study the possibilities to use binary quantum mixtures as sources for high-precision atom interferometers with interferometry times ranging over several seconds. Such schemes are of timely interest in the context of inertial navigation or fundamental physics laws tests. The mixture expansion dynamics are solved by integrating a set of two coupled Gross-Pitaevskii equations. In order to satisfy the severe requirements of a precise differential interferometer, a common delta-kick cooling stage is applied to the two ensembles simultaneously to induce ultra-slow expansion (~ 50 pk regime). Other systematic effects are analysed and mitigation strategies identified. To illustrate this study, we consider the case of three mixtures of 87Rb/85Rb, 87Rb/39Kand87Rb/41K widely used in atom interferometry measurements. The advantages and drawbacks of every pair are highlighted and discussed. K. Posso-Trujillo. thanks the German Academic Exchange Service - DAAD (research grant No. A/10/74250).
Quantum Monte Carlo study of circular quantum dots in presence of Rashba interaction
Ambrosetti, A.; Pederiva, F.; Lipparini, E.
2011-04-01
We performed a quantum Monte Carlo study of a quasi-two-dimensional quantum dot built on a semiconductor quantum well, including the effects of structure inversion asymmetry (SIA) modeled by a Rashba interaction. The quantum dot is in turn modeled as a system of N interacting electrons confined by a parabolic potential of strength ω0. We studied the interplay between the strength of the Rashba interaction and ω0 in determining the addition energies of the system. We also analyzed the SIA effects on the one-body density and spin-density both for the case of a closed-shell and open-shell dot. In the last case we confirm the prediction of the formation of spin textures.
Al-Khalili, Jim
2003-01-01
In this lively look at quantum science, a physicist takes you on an entertaining and enlightening journey through the basics of subatomic physics. Along the way, he examines the paradox of quantum mechanics--beautifully mathematical in theory but confoundingly unpredictable in the real world. Marvel at the Dual Slit experiment as a tiny atom passes through two separate openings at the same time. Ponder the peculiar communication of quantum particles, which can remain in touch no matter how far apart. Join the genius jewel thief as he carries out a quantum measurement on a diamond without ever touching the object in question. Baffle yourself with the bizzareness of quantum tunneling, the equivalent of traveling partway up a hill, only to disappear then reappear traveling down the opposite side. With its clean, colorful layout and conversational tone, this text will hook you into the conundrum that is quantum mechanics.
Studies of Novel Quantum Phenomena in Ruthenates
Energy Technology Data Exchange (ETDEWEB)
Mao, Zhiqiang
2011-04-08
Strongly correlated oxides have been the subject of intense study in contemporary condensed matter physics, and perovskite ruthenates (Sr,Ca)n+1RunO3n+1 have become a new focus in this field. One of important characteristics of ruthenates is that both lattice and orbital degrees of freedom are active and are strongly coupled to charge and spin degrees of freedom. Such a complex interplay of multiple degrees of freedom causes the properties of ruthenates to exhibit a gigantic response to external stimuli under certain circumstances. Magnetic field, pressure, and chemical composition all have been demonstrated to be effective in inducing electronic/magnetic phase transitions in ruthenates. Therefore, ruthenates are ideal candidates for searching for novel quantum phenomena through controlling external parameters. The objective of this project is to search for novel quantum phenomena in ruthenate materials using high-quality single crystals grown by the floating-zone technique, and investigate the underlying physics. The following summarizes our accomplishments. We have focused on trilayered Sr4Ru3O10 and bilayered (Ca1-xSrx)3Ru2O7. We have succeeded in growing high-quality single crystals of these materials using the floating-zone technique and performed systematic studies on their electronic and magnetic properties through a variety of measurements, including resistivity, Hall coefficient, angle-resolved magnetoresistivity, Hall probe microscopy, and specific heat. We have also studied microscopic magnetic properties for some of these materials using neutron scattering in collaboration with Los Alamos National Laboratory. We have observed a number of unusual exotic quantum phenomena through these studies, such as an orbital selective metamagnetic transition, bulk spin valve effect, and a heavy-mass nearly ferromagnetic state with a surprisingly large Wilson ratio. Our work has also revealed underlying physics of these exotic phenomena. Exotic phenomena of correlated
Theoretical study for solar air pretreatment collector/regenerator
Energy Technology Data Exchange (ETDEWEB)
Peng Donggen; Zhang Xiaosong; Yin Yonggao [School of Energy and Environment, Southeast Univ., Nanjing (China)
2008-07-01
A new liquid regeneration equipment - solar air pretreatment collector/regenerator for liquid desiccant cooling system is put forward in this paper, which is preferable to solution regeneration in hot and moist climate in South China. The equipment can achieve liquid regeneration in lower temperature. When the solution and the air are in ''match'' state in collector/ regenerator, a match air to salt mass ratio ASMR* is found by theoretical study in which there is the largest theoretical storage capacity SC{sub max}. After two new concepts of the effective solution proportion (EPS) and the effective storage capacity (ESC) are defined, it is found by theoretical calculation that when ESP drops from 100% to 67%, ESC raises lowly, not drops and liquid outlet concentration C{sub str} {sub sol} increases from 40% to 49% in which its increment totals to 90%. All these data explain fully that air pretreatment liquid regeneration equipment enables to improve the performance of liquid desiccant cooling system. (orig.)
Quantum dots for quantum information technologies
2017-01-01
This book highlights the most recent developments in quantum dot spin physics and the generation of deterministic superior non-classical light states with quantum dots. In particular, it addresses single quantum dot spin manipulation, spin-photon entanglement and the generation of single-photon and entangled photon pair states with nearly ideal properties. The role of semiconductor microcavities, nanophotonic interfaces as well as quantum photonic integrated circuits is emphasized. The latest theoretical and experimental studies of phonon-dressed light matter interaction, single-dot lasing and resonance fluorescence in QD cavity systems are also provided. The book is written by the leading experts in the field.
Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil
Energy Technology Data Exchange (ETDEWEB)
Rudyk, Roxana; Ramos, María E.; Checa, María A.; Brandán, Silvia A. [Cátedra de Química General, Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471,(4000), San Miguel de Tucumán, Tucum and #x00E1 (Argentina); Chamorro, Eduardo E. [Facultad de Ciencias Exactas, Universidad Andrés Bello, Avda. República 275, 8370146, Santiago (Chile)
2014-10-06
In the present work, a comparative study on the structural and vibrational properties of the 5-trifluoromethyluracil (TFMU) derivative with those corresponding to uracil in gas and aqueous solution phases was performed combining the available H{sup 1}-NMR, C{sup 13}-NMR, F{sup 19}-NMR and FTIR spectra with Density Functional Theory (DFT) calculations. Three stable conformers were theoretically determined in both media by using the hybrid B3LYP/6-31G* method. The solvent effects were simulated by means of the self-consistent reaction field (SCRF) method employing the integral equation formalism variant (IEFPCM). Complete assignments of the vibrational spectra in both phases were performed combining the internal coordinates analysis and the DFT calculations with the Scaled Quantum Mechanics Force Field (SQMFF) methodology. The atomic charges, bond orders, solvation energies, dipole moments, molecular electrostatic potentials and force constants parameters were calculated for the three conformers of TFMU in gas phase and aqueous solution.
Energy Technology Data Exchange (ETDEWEB)
Woellert, Anton
2016-07-27
Pair production of electron-positron pairs in ultra-intense laser fields is considered in this work. Two regimes are investigated separately. The first regime is the so-called tunnel regime of pair production. The existing tunneling picture which is applicable in this regime will be enhanced by the effects of a magnetic field and an additional, perturbatively treated photon. Both effects are incorporated by the semi-classical approximation. In contrast, no straightforward approach exists so far for the second regime of pair production. Therefore, numerical calculations will be carried out by applying the framework of the in/out-formalism in external fields. These simulations show non-trivial effects that are be expected in this regime. Specifically, the influence of the electromagnetic fields' polarization upon the produced pair spectra is investigated. Furthermore, multi-pair states are studied.
Energy Technology Data Exchange (ETDEWEB)
Nolting, Wolfgang [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik
2012-07-01
The favourite basic course theoretical physics covers in seven volumes all for the diploma and bachelor/master curricula decisive fields. Each volume mediates well considerably the theoretic-physical knowledge necessary in each semester. Numerous exercise problems with extended solutions serve for the deepening of the matter. The second part of the fifth volume deals with application and the extension of the concept of quantum mechanics developed in the first part. The present new edition contains some new problems, was worked out, and supplemented. It makes by the two-colour presentation a very distinct and fast access to the subject of teaching.
Mixing Categories and Modal Logics in the Quantum Setting
Cinà, G.; Aerts, D.; de Ronde, C.; Freytes, H.; Giuntini, R.
2016-01-01
The study of the foundations of Quantum Mechanics, especially after the advent of Quantum Computation and Information, has benefited from the application of category-theoretic tools and modal logics to the analysis of Quantum processes: we witness a wealth of theoretical frameworks casted in either
Energy Technology Data Exchange (ETDEWEB)
Zurek, Wojciech H [Los Alamos National Laboratory
2008-01-01
Quantum Darwinism - proliferation, in the environment, of multiple records of selected states of the system (its information-theoretic progeny) - explains how quantum fragility of individual state can lead to classical robustness of their multitude.
Theoretical studies of the electronic structure of small metal clusters
Jordan, K. D.
1982-01-01
Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.
Theoretical Study of the Diastereofacial Isomers of Aldrin and Dieldrin
Directory of Open Access Journals (Sweden)
Zoran Zdravkovski
2006-02-01
Full Text Available The Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene givesaldrin but theoretically three other diastereofacial isomers are possible. On oxidation theseisomers can generate eight adducts one of which is known as dieldrin. All these, as well asthe corresponding reactions with hexafluorocyclopenadiene were studied by semiempirical(AM1 and PM3 and hybrid density functional (B3LYP methods. Besides the energy levels,the transition states were calculated for the reactions leading to the diastereofacial isomers ofaldrin, which indicate that aldrin is the favored product of the reaction both fromthermodynamic and kinetic point of view.
Theoretical studies of ionic conductivity of crosslinked chitosan membranes
Energy Technology Data Exchange (ETDEWEB)
Chavez, Ernesto Lopez [Programa de Ingenieria Molecular y Nuevos Materiales, Universidad Autonoma de la Ciudad de Mexico, Fray Servando Teresa de Mier 92, 1er. Piso, Col Centro, Mexico D.F. CP 06080 (Mexico); Oviedo-Roa, R.; Contreras-Perez, Gustavo; Martinez-Magadan, Jose Manuel [Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas Norte 152, Col. San Bartolo Atepehuacan, CP 07730 Mexico D.F. (Mexico); Castillo-Alvarado, F.L. [Escuela Superior de Fisica y Matematicas del Instituto Politecnico Nacional, Edificio 9 de la UPALM, Colonia Lindavista, Mexico D.F. CP 07738 (Mexico)
2010-11-15
Ionic conductivity of crosslinked chitosan membranes was studied using techniques of molecular modeling and simulation. The COMPASS force field was used. The simulation allows the description of the mechanism of ionic conductivity along the polymer matrix. The theoretical results obtained are compared with experimental results for chitosan membranes. The analysis suggests that the conduction mechanism is portrayed by the overlapping large Polaron tunneling model. In addition, when the chitosan membrane was crosslinked with an appropriate degree of crosslinking its ionic conductivity, at room temperature, was increased by about one order of magnitude. The chitosan membranes can be used as electrolytes in solid state batteries, electric double layer capacitors and fuel cells. (author)
Theoretical luminescence spectra in p-type quantum wells and superlattices based on InGaAsN
Energy Technology Data Exchange (ETDEWEB)
Oliveira, Thiago Freire de; Rodrigues, Sara Cristina Pinto [Universidade Federal Rural de Pernambuco (UFRPE), Recife, PE (Brazil). Dept. de Fisica; Silva Junior, Eronides Felisberto da [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Fisica; Sipahi, Guilherme Matos [Universidade de Sao Paulo (IFSC/USP), Sao Carlos, SP (Brazil). Inst. de Fisica; Scolfaro, Luisa Maria Ribeiro [Texas State University, San Marcos, TX (United States), Dept. of Physics
2012-07-01
Full text: In the past few years, the dilute nitride system, InGaAsN, is proposed as a good candidate for several device applications. InGaAsN is considered a promising material for laser devices working at 1:3 or 1:5{mu}m and high-efficiency multijunction solar cells. Incorporation of In and N into GaAs result in a strong redshift of the emission wavelength. Besides, the strain can be minimized since the opposite effect of In and N on the lattice constant enables lattice matching of InGaAsN on GaAs. However, despite their great potential for applications, the understanding of their physical properties is rather incomplete. In particular, the dominant mechanisms of light emission in these alloys and their dependence on the nitrogen composition are not well established. Such information is crucial not only for a better understanding of the optical properties of the nitrogen containing III-V alloys, but also for a better technological control of alloy formation and optimization light emission efficiency. Another point concerns to investigation in p-type doping in InGaAsN. This is of great importance since, for example, can improve the transport in HBT (Heterojunction Bipolar Transistors) devices. In this work we report on theoretical luminescence spectra calculations for p-doped GaAs/InGaAsN quantum wells and superlattices. The calculations are performed within the k-vector.p-vector method by solving the full 8 x 8 Kane Hamiltonian, generalized to treat different materials. Strain effects due the lattice mismatch between InGaAsN and GaAs are taken into account. By varying the acceptor concentration we analyze the effect of exchange-correlation, which plays an important role in profile potential and electronic transition. These results can explain several important aspects about optical properties in these systems. (author)
Collisions of energetic particles with atoms, molecules & solids: A theoretical study
Quashie, Edwin Exam
The detailed knowledge of the accurate ion-solid interaction is at the heart of many technological applications such as nuclear safety, applied material science, medical physics and fusion and fission applications. Its accurate evaluation poses an enormous challenge due to the need of incorporating electronic structure, bound states, size effects, basis sets, and the quantum classical aspects of the problem. Most recent approaches relying on the fitting to experimental data or phenomenological model, fail to describe the ion-solid interaction properly (see [S. N. Markin, D. Primetzhofer, M. Spitz, and P. Bauer, Phys. Rev. B 80 (2009)]) for slow ions. A general Time-Dependent Density Functional Theory (TDDFT) is used in this thesis to evaluate electron-dynamics easily. For the first time a unified theory is proposed to describe the ion-solid interaction accurately over several orders of magnitude in the ion velocities, unveiling different regimes that before were only partially seen by separate experiments and rarely by any level of existing theory. We identified an electronic stopping which in the band-regime produces a quantum friction that is nonlinear with a power-law with an exponent ˜1.5. At low velocity this nonlinear effect will provide a new impetus for experimental investigations and an improve microscopic models of electron-ion dissipative dynamics. Our study will potentially impact both the experimental and theoretical research in condensed matter. We have applied our developed theory to study stopping of H+ in Cu. The target Cu comprises complicated band structure and this system will help to understand radiation of matter, both in its experimental understanding and also in the modeling of the process, for example in the context of damped molecular dynamics for the simulation of radiation cascades. At this present stage in the field of ion-solid interactions and quantum dissipative dynamics, our findings remain very significant. The same techniques are
Theoretical and Experimental Study of Bimetal-Pipe Hydroforming.
Dezhi, Zeng; Kuanhai, Deng; Taihe, Shi; Yuanhua, Lin; Hongjun, Zhu; Tianlei, Li; Yongxing, Sun
2014-12-01
The corrosion of oil country tubular goods (OCTG) gets more and more serious especially in the acidic environment. So, it is very important to develop a perfect anticorrosion technology for exploring sour oil and gas fields economically and safely. Analysis indicates that the bimetal-pipe (BP) which consists of the base layer of low carbon steel and a corrosion resistant alloy (CRA) cladding layer is an economic and reliable anticorrosion technology and has broad application prospects in the transportation of acid medium. However, theoretical study of hydraulic expansion mechanism for BP is not enough. In this paper, the deformation compatibility condition of BP was obtained by studying the deformation rule of the (CRA) liner and the outer pipe of carbon steel in the forming process; the mechanical model which can compute the hydroforming pressure of BP has been established based on the nonlinear kinematic hardening characteristics of material; furthermore, based on the stress strain curve of inner pipe simultaneously, the calculation method of the plastic hardening stress has been proposed. Thus, the accurate method for computing the forming pressure was obtained. The experimental data show that results are consistent with results of the proposed model. It indicates that the model can be used to provide theoretical guidance for the design and production as well as use of BP.
Theoretical studies of GaInNAs for optoelectronic device applications
Alexandropoulos, D
2003-01-01
This thesis focuses on the theoretical analysis of GalnNAs alloys for use in optoelectronic devices. We develop reliable theoretical models that describe the properties of GaInNAs alloys and apply these to establish design rules. We develop a k centre dot p model for the band structure of GaInNAs-based Quantum Wells (QW) that accounts for valence band mixing effects, strain effects and the N induced coupling of the conduction band states of GaInNAs alloys. We implement the model to study the effect of N on the conduction and valence bands. The optical properties of GaInNAs structures are studied and design rules that ensure optimal performance are derived for 1.3 mu m emission. It is established that high N content decreases the differential gain and the Momentum Matrix Element (MME) for TE polarisation while it increases the transparency concentration and the MME for TM polarisation. The material gain and linewidth enhancement factor are found to have comparable values to InGaAsP structures. The effect of al...
Theoretical Studies of the Surface Tension of Liquid Metal System
Stroud, D. G.; Shih, W. H.
1985-01-01
A major goal of this project is to understand the surface tension and other thermophysical properties of liquid metals and alloys from a fundamental viewpoint. The approach is to calculate these quantities by a first principles technique which combines the statistical-mechanical theory of the liquid state with an electronic pseudopotential theory of electrons in metals. The inhomogeneity of the surface is treated using an ionic-density-functional formalism developed with the support of NASA. Of particular interest are the variation of surface tension with temperature and impurity concentration: such variations strongly influence the types of convection which make take place in a low-gravity environment. Some progress has already been achieved in computing the reduction of surface tension due to the presence of low-surface-tension impurities, and the corresponding surface segregation of such impurities. In the coming year, it is planned to concentrate on the surface properties of materials of particular interest to the MSA program: Si, Ga and GaSn alloys. An additional goal is to gain some theoretical understanding of the high temperature thermophysical properties of liquid metals, particularly high melting point materials which have not been studied extensively from a theoretical viewpoint.
THEORETICAL ANALYSIS STUDY OF FORMATION OF FUTURE LEGAL LAWYERS
Directory of Open Access Journals (Sweden)
Eugene Stepanovich Shevlakov
2015-09-01
Full Text Available The article deals with topical issues of formation of legal consciousness of future lawyers in high school. Obtained kinds of legal consciousness of future lawyers, determined its structure. Dedicated components of justice are mutually reinforcing, and provide an opportunity for further development of the personality of the future specialist, their personal growth.The purpose: to carry out theoretical analysis of the problem of formation of legal consciousness of future lawyers.The novelty is based. On the analysis of theoretical appro-aches of pedagogy, psychology, law, the notion of «lawfulness of the future of the law student», which is regarded as a form of social consciousness, which is a set of legal views and feelings, expressing the attitude to the law and legal phenomena that have regulatory in character and which includes know-ledge of legal phenomena and their evaluation from the point of view of fairness and justice, formed in the process of studying in the University.Results: this article analyzes different approaches to understanding the content and essence of the concept of legal consciousness of the legal profession. Define the types and structure of legal consciousness of future lawyers.
Quantum chemical studies of estrogenic compounds
Quantum chemical methods are potent tools to provide information on the chemical structure and electronic properties of organic molecules. Modern computational chemistry methods have provided a great deal of insight into the binding of estrogenic compounds to estrogenic receptors (ER), an important ...
A theoretical study on vomitoxin and its tautomers
Energy Technology Data Exchange (ETDEWEB)
Tuerker, Lemi [Middle East Technical University, Department of Chemistry, 06531 Ankara (Turkey)], E-mail: lturker@metu.edu.tr; Guemues, Selcuk [Middle East Technical University, Department of Chemistry, 06531 Ankara (Turkey); Yuezuencue Yil Universitesi, Kimya Boeluemue, 65080 Kampues, Van (Turkey)
2009-04-15
In the present work, the structural and electronic properties of vomitoxin (deoxynivalenol, a mycotoxin) and all of its possible tautomers have been investigated by the application of B3LYP/6-31G(d,p) type quantum chemical calculations. According to the results of the calculations, tautomer V{sub 4} has been found to be the most stable one among all the structures both in the gas and aqueous phases. The calculations also indicated that, vomitoxin and V{sub 2} possess the deepest and the highest lying HOMO levels, respectively. Hence, V{sub 2} is to be more susceptible to oxidations than the others. On the other hand, V{sub 5}(S) and vomitoxin have the lowest and the next lowest LUMO energies, respectively. Whereas, V{sub 1} and V{sub 2} possess quite highly lying (within the group) LUMO energy levels which result in comparatively unfavorable reduction potentials. Some important geometrical and physicochemical properties and the calculated IR spectra of the systems have also been reported in the study.
Quantum Distinction: Quantum Distinctiones!
Zeps, Dainis
2009-01-01
10 pages; How many distinctions, in Latin, quantum distinctiones. We suggest approach of anthropic principle based on anthropic reference system which should be applied equally both in theoretical physics and in mathematics. We come to principle that within reference system of life subject of mathematics (that of thinking) should be equated with subject of physics (that of nature). For this reason we enter notions of series of distinctions, quantum distinction, and argue that quantum distinct...
Photoluminescence studies of single InGaAs quantum dots
DEFF Research Database (Denmark)
Leosson, Kristjan; Jensen, Jacob Riis; Hvam, Jørn Märcher
1999-01-01
Semiconductor quantum dots are considered a promising material system for future optical devices and quantum computers. We have studied the low-temperature photoluminescence properties of single InGaAs quantum dots embedded in GaAs. The high spatial resolution required for resolving single dots...... is obtained by exciting and detecting the photoluminescence through a microscope objective which is located inside the cryostat. Furthermore, e-beam lithography and mesa etching have been used to reduce the size of the detection area to a few hundred nanometers in diameter. These techniques allow us...
A Theoretical Study of Microwave Beam Absorption by a Rectenna
Ott, J. H.; Rice, J. S.; Thorn, D. C.
1981-01-01
The theoretical operational parameters for the workable satellite power system were examined. The system requirements for efficient transmission and reception of an environmentally benign microwave beam were determined.
Experimental and theoretical study of metal combustion in oxygen flows
El-Rabii, Hazem; Muller, Maryse
2016-01-01
The effects of oxygen flow speed and pressure on the iron and mild steel combustion are investigated experimentally and theoretically. The studied specimens are vertical cylindrical rods subjected to an axial oxygen flow and ignited at the upper end by laser irradiation. Three main stages of the combustion process have been identified experimentally: (1) Induction period, during which the rod is heated until an intensive metal oxidation begins at its upper end; (2) Static combustion, during which a laminar liquid "cap" slowly grows on the upper rod end; and, after the liquid cap detachment from the sample, (3) Dynamic combustion, which is characterized by a rapid metal consumption and turbulent liquid motions. An analytical description of these stages is given. In particular, a model of the dynamic combustion is constructed based on the turbulent oxygen transport through the liquid metal-oxide flow. This model yields a simple expression for the fraction of metal burned in the process, and allows one to calcul...
Theoretical study of disorder induced magnetoresistance in graphene
Adam, Shaffique; Ping, Jinglei; Yudhistira, Indra; Ramakrishnan, Navneeth; Cho, Sungjae; Fuhrer, Michael S.
2014-03-01
In this work we predict theoretically that carrier density inhomogeneity provides a new mechanism for classical magnetoresistance. For concreteness, we study the case of graphene where density inhomogeneity and carrier scattering is dominated by charged impurities, although the mechanism itself is quite general and applies to other systems in which there are large spatial fluctuations of the carrier density. Calculations using an effective medium approximation show that low-field magnetoresistance becomes a universal function of the ratio between the average carrier density and the fluctuations of the carrier density, and scales as a power-law when this ratio is large. Our finding is in excellent agreement with recent experimental results. This work is supported by the Singapore National Research Foundation NRF-NRFF2012-01.
Theoretical study on alkaline hydrolysis of trinitrotoluene: later steps
Directory of Open Access Journals (Sweden)
Liudmyla K. Sviatenko
2015-10-01
Full Text Available Alkaline hydrolysis is an effective method to destroy such the pollutant as 2,4,6-trinitrotoluene (TNT in solution and in well-mixed soil. The mechanism of hydrolytic transformation of polynegative complex, which is one of the products of early stages of TNT hydrolysis, was theoretically investigated at the SMD(Pauling/M06-2X/6-31+G(d,p level under alkali condition. The studied process consists of more than twenty steps and includes a six-membered cycle cleavage and sequenced [1,3]-hydrogen migration and C-C bond rupture. The highest energy barrier is observed for interaction of nitromethanide with hydroxide. The most exothermic steps are C–C bonds breaking. As a result final products such as formate, acetate, ammonium, and nitrogen are formed.
Mechanical properties of jennite: A theoretical and experimental study
Energy Technology Data Exchange (ETDEWEB)
Moon, Juhyuk, E-mail: juhyuk.moon@stonybrook.edu [Civil Engineering Program, Department of Mechanical Engineering, Stony Brook University, NY 11794 (United States); Yoon, Seyoon [School of Engineering, Kings College, University of Aberdeen, Aberdeen AB24 3UE (United Kingdom); Monteiro, Paulo J.M. [Department of Civil and Environmental Engineering, University of California, Berkeley, CA 94720 (United States)
2015-05-15
The objective of this study is to determine the mechanical properties of jennite. To date, several hypotheses have been proposed to predict the structural properties of jennite. For the first time as reported herein, the isothermal bulk modulus of jennite was measured experimentally. Synchrotron-based high-pressure x-ray diffraction experiments were performed to observe the variation of lattice parameters under pressure. First-principles calculations were applied to compare with the experimental results and predict additional structural properties. Accurately measured isothermal bulk modulus herein (K{sub 0} = 64(2) GPa) and the statistical assessment on experimental and theoretical results suggest reliable mechanical properties of shear and Young's modulus, Poisson's ratio, and elastic tensor coefficients. Determination of these fundamental structural properties is the first step toward greater understanding of calcium–silicate–hydrate, as well as provides a sound foundation for forthcoming atomic level simulations.
Theoretical study of irradiation effects in close binaries
Directory of Open Access Journals (Sweden)
Srinivasa Rao M.
2009-01-01
Full Text Available The effect of irradiation is studied in a close binary system assuming that the secondary component is a point source, moving in a circular orbit. The irradiation effects are calculated on the atmosphere of the primary component in a 3-dimensional Cartesian coordinate geometry. In treating the reflection effect theoretically, the total radiation (ST is obtained as the sum of the radiation of 1 the effect of irradiation on the primary component which is calculated by using one dimensional rod model (Sr and 2 the self radiation of the primary component which is calculated by using the solution of radiative transfer equation in spherical symmetry (Ss. The radiation field is estimated along the line of sight of the observer at infinity. It is shown how the radiation field changes depending on the position of the secondary component.
Theoretical Study of Irradiation Effects in Close Binaries
Directory of Open Access Journals (Sweden)
Srinivasa Rao, M.
2009-06-01
Full Text Available The effect of irradiation is studied in a close binary systemassuming that the secondary component is a point source, moving in a circularorbit. The irradiation effects are calculatedon the atmosphere of the primary component in a 3-dimensional Cartesiancoordinate geometry. In treating the reflection effect theoretically, the totalradiation $(S_mathrm{T}$ is obtained as the sum of the radiation of 1 the effect ofirradiation on the primary component which is calculated by using onedimensional rod model $(S_mathrm{r}$ and 2 the self radiation of the primarycomponent which is calculated by using the solution of radiative transferequation in spherical symmetry $(S_mathrm{s}$. The radiation field is estimated alongthe line of sight of the observer at infinity. It is shown how the radiationfield changes depending on the position of the secondary component.
Theoretical and experimental study of 15N NMR protonation shifts.
Semenov, Valentin A; Samultsev, Dmitry O; Krivdin, Leonid B
2015-06-01
A combined theoretical and experimental study revealed that the nature of the upfield (shielding) protonation effect in 15N NMR originates in the change of the contribution of the sp(2)-hybridized nitrogen lone pair on protonation resulting in a marked shielding of nitrogen of about 100 ppm. On the contrary, for amine-type nitrogen, protonation of the nitrogen lone pair results in the deshielding protonation effect of about 25 ppm, so that the total deshielding protonation effect of about 10 ppm is due to the interplay of the contributions of adjacent natural bond orbitals. A versatile computational scheme for the calculation of 15N NMR chemical shifts of protonated nitrogen species and their neutral precursors is proposed at the density functional theory level taking into account solvent effects within the supermolecule solvation model. Copyright © 2015 John Wiley & Sons, Ltd.
Theoretical study of diaquamalonatozinc (II) single crystal for ...
Indian Academy of Sciences (India)
The aim of the present paper is to employ theoretical methods to investigate the zero field splitting (ZFS) parameter and to investigate the position of the dopant in the host. These theoretical calculations have been compared with the empirical results. The superposition model (SPM)with themicroscopic spin-Hamiltonian ...
Liu, Y.; Gao, B.; Gong, M.
2017-06-01
In this paper, we proposed to use step heterojunctions emitter spacer (SHES) and InGaN sub-quantum well in AlGaN/GaN/AlGaN double barrier resonant tunnelling diodes (RTDs). Theoretical analysis of RTD with SHES and InGaN sub-quantum well was presented, which indicated that the negative differential resistance (NDR) characteristic was improved. And the simulation results, peak current density JP=82.67 mA/μm2, the peak-to-valley current ratio PVCR=3.38, and intrinsic negative differential resistance RN=-0.147Ω at room temperature, verified the improvement of NDR characteristic brought about by SHES and InGaN sub-quantum well. Both the theoretical analysis and simulation results showed that the device performance, especially the average oscillator output power presented great improvement and reached 2.77mW/μm2 magnitude. And the resistive cut-off frequency would benefit a lot from the relatively small RN as well. Our works provide an important alternative to the current approaches in designing new structure GaN based RTD for practical high frequency and high power applications.
Solvothermal synthesis and theoretical study of a polypyridium ...
Indian Academy of Sciences (India)
... 1 was isolated from solvothermal synthesis of 4'-(4-pyridyl)-2,2':6',2'-terpyridine (pytpy) and trimesic acid (1,3,5-benzenetricarboxylic acid, H3BTC). It was characterized by element analysis, IR, TGA, XRD, X-ray single-crystal diffraction, and spectroscopy properties, together with quantum chemistry calculation of spectrum ...
Kompaneyets, A S
1962-01-01
Rigorous, systematic study by renowned physicist offers advanced students a thorough background in mechanics, electrodynamics, quantum mechanics, and statistical mechanics. Numerous exercises, many with complete solutions. 1961 edition.
Quantum State-Resolved Studies of Chemisorption Reactions.
Chadwick, Helen; Beck, Rainer D
2017-05-05
Chemical reactions at the gas-surface interface are ubiquitous in the chemical industry as well as in nature. Investigating these processes at a microscopic, quantum state-resolved level helps develop a predictive understanding of this important class of reactions. In this review, we present an overview of the field of quantum state-resolved gas-surface reactivity measurements that explore the role of the initial quantum state on the dissociative chemisorption of a gas-phase reactant incident on a solid surface. Using molecular beams and either quantum state-specific reactant preparation or product detection by laser excitation, these studies have observed mode specificity and bond selectivity as well as steric effects in chemisorption reactions, highlighting the nonstatistical and complex nature of gas-surface reaction dynamics.
Theoretical studies on the solar cell parameters of n-C/p-Si heterojunction
Energy Technology Data Exchange (ETDEWEB)
Gupta, B.; Shishodia, P.K.; Kapoor, A.; Mehra, R.M. [Department of Electronic Science, University of Delhi, South Campus, Benito Juarez Road, 110021 New Delhi (India); Krishna, K.M.; Umeno, M. [Research Center for Microstructure Devices, Nagoya Institute of Technology, 466 8555 Nagoya (Japan); Soga, T.; Jimbo, T. [Department of Environmental Technology and Urban Planning, Nagoya Institute of Technology, 466 8555 Nagoya (Japan)
2002-01-01
Amorphous carbon (a-C) is a potential material for the development of low cost solar cells. The heterojunction n-C/p-Si solar cell has been recently developed by Krishna et al. It has been shown that the maximum quantum efficiency (25%) appears at wavelength {lambda} (600 nm). In the present work, theoretical quantum efficiency has been calculated taking into account the contribution of hole photocurrent density, electron photocurrent density and the photocurrent within the depletion region. The variation of quantum efficiency with wavelength is found to be qualitatively similar to the experimentally observed variation. The solar cell parameters namely V{sub oc}, I{sub sc}, FF and efficiency have also been calculated and compared with the experimental values.
Theoretical study on the reactivity of sulfate species with hydrocarbons
Ma, Q.; Ellis, G.S.; Amrani, A.; Zhang, T.; Tang, Y.
2008-01-01
The abiotic, thermochemically controlled reduction of sulfate to hydrogen sulfide coupled with the oxidation of hydrocarbons, is termed thermochemical sulfate reduction (TSR), and is an important alteration process that affects petroleum accumulations in nature. Although TSR is commonly observed in high-temperature carbonate reservoirs, it has proven difficult to simulate in the laboratory under conditions resembling nature. The present study was designed to evaluate the relative reactivities of various sulfate species in order to provide greater insight into the mechanism of TSR and potentially to fill the gap between laboratory experimental data and geological observations. Accordingly, quantum mechanics density functional theory (DFT) was used to determine the activation energy required to reach a potential transition state for various aqueous systems involving simple hydrocarbons and different sulfate species. The entire reaction process that results in the reduction of sulfate to sulfide is far too complex to be modeled entirely; therefore, we examined what is believed to be the rate limiting step, namely, the reduction of sulfate S(VI) to sulfite S(IV). The results of the study show that water-solvated sulfate anions SO42 - are very stable due to their symmetrical molecular structure and spherical electronic distributions. Consequently, in the absence of catalysis, the reactivity of SO42 - is expected to be extremely low. However, both the protonation of sulfate to form bisulfate anions (HSO4-) and the formation of metal-sulfate contact ion-pairs could effectively destabilize the sulfate molecular structure, thereby making it more reactive. Previous reports of experimental simulations of TSR generally have involved the use of acidic solutions that contain elevated concentrations of HSO4- relative to SO42 -. However, in formation waters typically encountered in petroleum reservoirs, the concentration of HSO4- is likely to be significantly lower than the levels
Theoretical studies of a hydrogen abstraction tool for nanotechnology
Musgrave, Charles B.; Perry, Jason K.; Merkle, Ralph C.; Goddard, William A.
1991-01-01
In the design of a nanoscale, site-specific hydrogen abstraction tool, the authors suggest the use of an alkynyl radical tip. Using ab initio quantum-chemistry techniques including electron correlation they model the abstraction of hydrogen from dihydrogen, methane, acetylene, benzene and isobutane by the acetylene radical. By conservative estimates, the abstraction barrier is small (less than 7.7 kcal mol^-1) in all cases except for acetylene and zero in the case of isobutane. Thermal vibrat...
A Observational and Theoretical Study of Squall Line Evolution
Rasmussen, Erik Nels
By utilizing a number of Doppler radar observations of ten squall lines, a certain class of squall lines is documented that is quasi-two-dimensional and has a solid leading edge at some time during the life cycle. It is found that the kinematic structure of these systems can be described as being due to a sloping zone of negative horizontal vorticity which extends across the entire squall line. Further, the evolution of these systems can be characterized by the sloping of this vorticity zone from erect to more horizontal orientations. The existence of the vorticity zone appears to be due to buoyancy gradients extending across the system. The primary difference between the systems studied is the rate at which tilting occurs. Motivated by the observations, a new theory is developed for squall line evolution. The theory allows for an environment with two layers characterized by differing shear values, and the squall line is characterized by a sloping region with a specified average vorticity. Using a circulation tendency approach, the rate of change of squall line slope is predicted based on environmental shear and cold pool strength. The predictions of the theory compare well with observations, and previously published theoretical and modelling results.
Strategic Step for Environmental Rescue: A Theoretical Legal Studies
Directory of Open Access Journals (Sweden)
Bambang Sutrisno
2014-01-01
Full Text Available Indonesia is among the developing countries that are struggling to develop in the field of industrial development. The logical consequence of any development process, especially industrial development is the emergence of associated impacts that greatly affect the durability and sustainability of the environment. Developing the equitable industry in order to create public welfare is important. However, maintaining the security and preservation of the environment is also very important, because it is only with the availability of a good environment and healthy living that human beings can perform daily living. The availability of good and healthy environment is the constitutional responsibility of the government, as well as part of the human rights of all citizens which must be given by the State. Efforts to create a good environment and healthy living will be effective if controlled by State government and institutions who understand the objective conditions on the ground. In this regard, the granting of the authority on environmental control to regional government autonomously is the right, very smart policy choice. How To Cite: Sutrisno, B. (2016. Strategic Step for Environmental Rescue: A Theoretical Legal Studies. Rechtsidee, 1(1, 27-58. doi:http://dx.doi.org/10.21070/jihr.v1i1.98
Theoretical studies of potential energy surfaces and computational methods
Energy Technology Data Exchange (ETDEWEB)
Shepard, R. [Argonne National Laboratory, IL (United States)
1993-12-01
This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.
Experimental and theoretical NMR study of selected oxocarboxylic acid oximes.
Malek, Kamilla; Vala, Martin; Kozłowski, Henryk; Proniewicz, Leonard M
2004-01-01
1H and 13C NMR spectra of the oxocarboxylic acid oximes 2-hydroxyiminopropanoic acid (1), 2-(4-methylthiazol-2-yl)-2-(hydroxyimino)acetic acid (2) and 2-cyano-2-(hydroxyimino)acetic acid (3) were measured in DMSO-d6, D2O and acetone-d6 solutions. The data indicate the presence of hydrogen bonding in 1 and 2 and a strong electron-withdrawing effect due to the cyano group in 3. The effect of intra- and intermolecular hydrogen bonding on the hydrogen and carbon chemical shifts in these molecules was studied theoretically. Total energy calculations of the stability of various hydrogen-bonded species, in addition to equilibrium parameters and chemical shifts, were calculated using ab initio methods (RHF, MP2) and density functional theory (B3LYP), implemented in the Gaussian 98 software package. The gauge-including atomic orbital (GIAO) method was used to predict magnetic shielding constants. Chemical shift calculations for the most stable species agree fairly well with the observed data, especially for the hydroxyl protons. Substituents adjacent to the alpha-carbon show some influence of the oximic and carboxyl groups on the 13C chemical shifts, as expected for groups with different polar and anisotropic character. Copyright 2003 John Wiley & Sons, Ltd.
Directory of Open Access Journals (Sweden)
Masanori Tachikawa
2013-05-01
Full Text Available We have theoretically analyzed the nuclear quantum effect on the nuclear magnetic shieldings for the intramolecular hydrogen-bonded systems of σ-hydroxy acyl aromatic species using the gauge-including atomic orbital technique combined with our multi-component density functional theory. The effect of H/D quantum nature for geometry and nuclear magnetic shielding changes are analyzed. Our study clearly demonstrated that the geometrical changes of hydrogen-bonds induced by H/D isotope effect (called geometrical isotope effect: GIE is the dominant factor of deuterium isotope effect on 13C chemical shift.
Quantum chemical studies of protein structure
Oldfield, Eric
2004-01-01
Quantum chemical methods now permit the prediction of many spectroscopic observables in proteins and related model systems, in addition to electrostatic properties, which are found to be in excellent accord with those determined from experiment. I discuss the developments over the past decade in these areas, including predictions of nuclear magnetic resonance chemical shifts, chemical shielding tensors, scalar couplings and hyperfine (contact) shifts, the isomer shifts and quadrupole splittings in Mössbauer spectroscopy, molecular energies and conformations, as well as a range of electrostatic properties, such as charge densities, the curvatures, Laplacians and Hessians of the charge density, electrostatic potentials, electric field gradients and electrostatic field effects. The availability of structure/spectroscopic correlations from quantum chemistry provides a basis for using numerous spectroscopic observables in determining aspects of protein structure, in determining electrostatic properties which are not readily accessible from experiment, as well as giving additional confidence in the use of these techniques to investigate questions about chemical bonding and chemical reactions. PMID:16147526
Quantum Mechanical Study of Nanoscale MOSFET
Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan
2001-01-01
The steady state characteristics of MOSFETS that are of practical Interest are the drive current, off-current, dope of drain current versus drain voltage, and threshold voltage. In this section, we show that quantum mechanical simulations yield significantly different results from drift-diffusion based methods. These differences arise because of the following quantum mechanical features: (I) polysilicon gate depletion in a manner opposite to the classical case (II) dependence of the resonant levels in the channel on the gate voltage, (III) tunneling of charge across the gate oxide and from source to drain, (IV) quasi-ballistic flow of electrons. Conclusions dI/dV versus V does not increase in a manner commensurate with the increase in number of subbands. - The increase in dI/dV with bias is much smaller then the increase in the number of subbands - a consequence of bragg reflection. Our calculations show an increase in transmission with length of contact, as seen in experiments. It is desirable for molecular electronics applications to have a small contact area, yet large coupling. In this case, the circumferential dependence of the nanotube wave function dictates: - Transmission in armchair tubes saturates around unity - Transmission in zigzag tubes saturates at two.
A theoretical study of the isotropic cut sphere fluids
Chamoux, Antoine; Perera, Aurélien
1998-05-01
The cut sphere fluid is studied in the isotropic phase by the Percus Yevick (PY) and the Hypernetted Chain (HNC) integral equation techniques, as well as by the theory recently proposed which is based on a geometrical interpretation of the direct correlation function. Fluids of cut spheres with thicknesses L* ranging from 0 to 0.7 have been studied, and detailed results for L*=0.1, 0.2, and 0.3 are reported. The L*=0 case is also examined. A new simplified version of the numerical implementation of the PY and HNC closures is proposed here. The results for pressures and structural properties are compared with the available simulations results and the recent theoretical results from the authors. The important feature of the present work is to show the ability of the HNC theory to predict the cubatic phase observed in the computer simulations for thicknesses around 0.2. The nematic phase is also predicted by the HNC theory for thicknesses smaller than L*=0.12. In agreement with previously obtained results, the detailed analysis of the PY theory results show that this approximation is unable to predict an instability toward any of the orientationally ordered fluid phases. The geometrical approach shows the correct trend for an isotropic to nematic transition, but exhibits an instability toward the cubatic phase only for thicknesses above L*=0.5, thus providing an illustration of the inability of standard density functional type theories to fully describe complex fluids. This study also sheds some light on the major differences between the three approaches in the treatment of many body density correlations.
Jitrik, Oliverio; Lanzagorta, Marco; Uhlmann, Jeffrey; Venegas-Andraca, Salvador E.
2017-05-01
The study of plate tectonic motion is important to generate theoretical models of the structure and dynamics of the Earth. In turn, understanding tectonic motion provides insight to develop sophisticated models that can be used for earthquake early warning systems and for nuclear forensics. Tectonic geodesy uses the position of a network of points on the surface of earth to determine the motion of tectonic plates and the deformation of the earths crust. GPS and interferometric synthetic aperture radar are commonly used techniques used in tectonic geodesy. In this paper we will describe the feasibility of interferometric synthetic aperture quantum radar and its theoretical performance for tectonic geodesy.
Theoretical study of incoherent {phi} photoproduction on a deuteron target
Energy Technology Data Exchange (ETDEWEB)
Sekihara, T. [Kyoto University, Department of Physics, Graduate School of Science, Kyoto (Japan); Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan); Martinez Torres, A.; Jido, D. [Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan); Oset, E. [Institutos de Investigacion de Paterna, Departamento de Fisica Teorica and IFIC, Centro Mixto Universidad de Valencia-CSIC, Valencia (Spain)
2012-01-15
We study the photoproduction of {phi} mesons in deuteron, paying attention to the modification of the cross-section from bound protons to the free ones. For this purpose we take into account Fermi motion in single scattering and rescattering of {phi} to account for {phi} absorption on a second nucleon as well as the rescattering of the proton on the neutron. We find that the contribution of the double scattering for {phi} is much smaller than the typical cross-section of {gamma}p{yields}{phi}p in free space, which implies a very small screening of the {phi} production in deuteron. The contribution from the proton rescattering, on the other hand, is found to be not negligible compared to the cross-section of {gamma}p{yields}{phi}p in free space, and leads to a moderate reduction of the {phi} photoproduction cross-section on a deuteron at forward angles if the LEPS set-up is taken into account. The Fermi motion allows contribution of the single scattering in regions forbidden by phase-space in the free case. In particular, we find that for momentum transfer squared close to the maximum value, the Fermi motion changes drastically the shape of d{sigma}/dt, to the point that the ratio of this cross-section to the free one becomes very sensitive to the precise value of t chosen, or the size of the bin used in an experimental analysis. Hence, this particular region of t does not seem to be the most indicated to find effects of a possible {phi} absorption in the deuteron. This reaction is studied theoretically as a function of t and the results are contrasted with recent experiments at LEPS and Jefferson Lab. The effect of the experimental angular cuts at LEPS is also discussed, providing guidelines for future experimental analyses of the reaction. (orig.)
In vitro drug interaction of levocetirizine and diclofenac: Theoretical and spectroscopic studies.
Abo Dena, Ahmed S; Abdel Gaber, Sara A
2017-06-15
Levocetirizine dihydrochloride is known to interact with some anti-inflammatory drugs. We report here a comprehensive integrated theoretical and experimental study for the in vitro drug interaction between levocetirizine dihydrochloride (LEV) and diclofenac sodium (DIC). The interaction of the two drugs was confirmed by the molecular ion peak obtained from the mass spectrum of the product. Moreover, FTIR and 1 HNMR spectra of the individual drugs and their interaction product were inspected to allocate the possible sites of interaction. In addition, quantum mechanical DFT calculations were performed to search for the interaction sites and to verify the types of interactions deduced from the spectroscopic studies such as charge-transfer and non-bonding π-π interactions. It was found that the studied drugs interact with each other in aqueous solution via four types of interactions, namely, ion-pair formation, three weak hydrogen bonds, non-bonding π-π interactions and charge-transfer from DIC to LEV. Copyright © 2017 Elsevier B.V. All rights reserved.
Spatially Resolved Study of Backscattering in the Quantum Spin Hall State
Directory of Open Access Journals (Sweden)
Markus König
2013-04-01
Full Text Available The discovery of the quantum spin Hall (QSH state, and topological insulators in general, has sparked strong experimental efforts. Transport studies of the quantum spin Hall state have confirmed the presence of edge states, showed ballistic edge transport in micron-sized samples, and demonstrated the spin polarization of the helical edge states. While these experiments have confirmed the broad theoretical model, the properties of the QSH edge states have not yet been investigated on a local scale. Using scanning gate microscopy to perturb the QSH edge states on a submicron scale, we identify well-localized scattering sites which likely limit the expected nondissipative transport in the helical edge channels. In the micron-sized regions between the scattering sites, the edge states appear to propagate unperturbed, as expected for an ideal QSH system, and are found to be robust against weak induced potential fluctuations.
Studying stellar rotation and convection theoretical background and seismic diagnostics
Belkacem, Kévin; Neiner, Coralie; Lignières, Francois; Green, John
2013-01-01
This volume synthesizes the results of work carried out by several international teams of the SIROCO (Seismology for Rotation and Convection) collaboration. It provides the theoretical background required to interpret the huge quantity of high-quality observational data recently provided by space experiments such as CoRoT and Kepler. Asteroseismology allows astrophysicists to test, to model and to understand stellar structure and evolution as never before. The chapters in this book address the two groups of topics summarized as "Stellar Rotation and Associated Seismology" as well as "Stellar Convection and Associated Seismology". The book offers the reader solid theoretical background knowledge and adapted seismic diagnostic techniques.
Theoretical Study of the Compound Parabolic Trough Solar Collector
Directory of Open Access Journals (Sweden)
Dr. Subhi S. Mahammed
2012-06-01
Full Text Available Theoretical design of compound parabolic trough solar collector (CPC without tracking is presented in this work. The thermal efficiency is obtained by using FORTRAN 90 program. The thermal efficiency is between (60-67% at mass flow rate between (0.02-0.03 kg/s at concentration ratio of (3.8 without need to tracking system.The total and diffused radiation is calculated for Tikrit city by using theoretical equations. Good agreement between present work and the previous work.
Theoretical study of the double Compton effect with twisted photons
Sherwin, J. A.
2017-05-01
Double Compton scattering of high-energy twisted photons is investigated within the framework of relativistic quantum electrodynamics. We investigate the dependence of the angular distributions of the scattered photons on the parameters of the incident photon beam, such as momentum cone opening angle and projection of orbital angular momentum. Numerical calculations of the angular distributions of the scattered photons are presented for incoming twisted photons and compared to the standard case of incident plane-wave photons. The dependence of the angular distributions of the double-Compton-scattered photons for initially twisted photons prepared in a superposition of two vortex states is also presented.
A theoretical study of carbohydrates as corrosion inhibitors of iron
Energy Technology Data Exchange (ETDEWEB)
Khalil, Salim M.; Ali, Nozha M. [Libyan Academy for Graduate Studies, Tripoli (Libyan Arab Jamahiriya). Chemistry Dept.; Ali-Shattle, Elbashir E. [Tripoli Univ. (Libyan Arab Jamahiriya). Chemistry Dept.
2013-08-15
The inhibitive effect of fructose, glucose, lactose, maltose, and sucrose against the iron corrosion is investigated using density functional theory at the B3LYP/6-31 G level (d) to search the relation between the molecular structure and corrosion inhibition. The electronic properties such as the energy of the highest occupied molecular orbital (HOMO), the energy of lowest unoccupied orbital (LUMO), the energy gap (LUMO-HOMO), quantum chemical parameters such as hardness, softness, the fraction of the electron transferred, and the electrophilicity index are reported. The inhibition efficiency of the investigated carbohydrates follows the trend: maltose < sucrose < lactose < fructose < glucose. (orig.)
THEORETICAL STUDY ON CORROSION INHIBITION PROPERTIES OF 2-ISOPROPYL-5-METHYLPHENOL
Directory of Open Access Journals (Sweden)
Saprizal Hadisaputra
2016-08-01
Full Text Available Corrosion inhibitors of 2-isopropyl-5-methylphenol and its derivatives has been elucidated by means of density functional theory at B3LYP/6-31G(d level of theory. Effect of electron donating and withdrawing groups such as NH2, SH, CHCH2, CH3, OH, CHO, COOH, F and NO2 on the corrosion inhibitor of 2-isopropyl-5-methylphenol derivatives also have been studied. The quantum chemical parameters such as the frontier orbital energies (EHOMO, ionization potential (I, electron affinity (A and electronegativity (χ are closely related to the corrosion inhibition efficiency (IE % of 2-isopropyl-5-methylphenol derivatives. The presence of electron donating groups increase IE % values meanwhile electron with drawing groups reduce IE % values. The enhancement of IE % follows NO2 < CHO < COOH < SH < F < CH3 < CHCH2 < OH < NH2. Electron donating NH2 group gives 96.38 % of IE %, pure 2-isopropyl-5-methylphenol IE % = 82.70 %. In contrast, electron withdrawing NO2 group gives IE % only 68.66 %. This theoretical study would have a significantly contribution for accelerating corrosion inhibitor experimental to gain optimum results.
Experimental and theoretical study of magnetohydrodynamic ship models.
Directory of Open Access Journals (Sweden)
David Cébron
Full Text Available Magnetohydrodynamic (MHD ships represent a clear demonstration of the Lorentz force in fluids, which explains the number of students practicals or exercises described on the web. However, the related literature is rather specific and no complete comparison between theory and typical small scale experiments is currently available. This work provides, in a self-consistent framework, a detailed presentation of the relevant theoretical equations for small MHD ships and experimental measurements for future benchmarks. Theoretical results of the literature are adapted to these simple battery/magnets powered ships moving on salt water. Comparison between theory and experiments are performed to validate each theoretical step such as the Tafel and the Kohlrausch laws, or the predicted ship speed. A successful agreement is obtained without any adjustable parameter. Finally, based on these results, an optimal design is then deduced from the theory. Therefore this work provides a solid theoretical and experimental ground for small scale MHD ships, by presenting in detail several approximations and how they affect the boat efficiency. Moreover, the theory is general enough to be adapted to other contexts, such as large scale ships or industrial flow measurement techniques.
Experimental and theoretical study of magnetohydrodynamic ship models.
Cébron, David; Viroulet, Sylvain; Vidal, Jérémie; Masson, Jean-Paul; Viroulet, Philippe
2017-01-01
Magnetohydrodynamic (MHD) ships represent a clear demonstration of the Lorentz force in fluids, which explains the number of students practicals or exercises described on the web. However, the related literature is rather specific and no complete comparison between theory and typical small scale experiments is currently available. This work provides, in a self-consistent framework, a detailed presentation of the relevant theoretical equations for small MHD ships and experimental measurements for future benchmarks. Theoretical results of the literature are adapted to these simple battery/magnets powered ships moving on salt water. Comparison between theory and experiments are performed to validate each theoretical step such as the Tafel and the Kohlrausch laws, or the predicted ship speed. A successful agreement is obtained without any adjustable parameter. Finally, based on these results, an optimal design is then deduced from the theory. Therefore this work provides a solid theoretical and experimental ground for small scale MHD ships, by presenting in detail several approximations and how they affect the boat efficiency. Moreover, the theory is general enough to be adapted to other contexts, such as large scale ships or industrial flow measurement techniques.
THEORETICAL STUDY (AB INITIO AND DFT METHODS) ON ...
African Journals Online (AJOL)
We considered several ionization reactions and equilibriums in water that constitute the indispensable theoretical ... of these indicators also have the typical properties of acid-base indicators and the color changes are the result of the ... acidic and basic properties of the XO molecule, which can form various complexes, the.
Theoretical studies of ethylnitrolic acid using Gaussian | Nikafshar ...
African Journals Online (AJOL)
The tautomerism of all possible forms of ethylnitrolic acid was investigated theoretically in various environment including gas phase, ethanol, dimethyl sulfoxide (DMSO) and water. The calculations were carried out at DFT/B3LYP and MP2 of theory singly. It was found that, form of B eythynitrolic acid is the most stable isomer ...
Experimental and theoretical study of precast beam-slab construction
African Journals Online (AJOL)
The use of partially precast beam elements with shear connectors in slab construction relieves the requirement of extensive use of soffit formwork and props and will have the advantage of faster construction. It also reduces adverse effects associated deforestation. Experimental and theoretical investigations were conducted ...
Theoretical studies of mutual diffusivities and surface properties in ...
Indian Academy of Sciences (India)
for phenomena such as gas absorption, nucleation of gas bubbles, nucleation and growth of nonmetallic inclusions and slag/metal reactions [7]. On the other ...... for the Theoretical Physics for financial support as associate member of the Centre. References. [1] R Novakovic, D Giuranno, E Ricci and T Lanata, Surface Sci.
Amino acids as corrosion inhibitors for copper in acidic medium: Experimental and theoretical study
Directory of Open Access Journals (Sweden)
Milošev Ingrid
2013-01-01
Full Text Available Experimental electrochemical methods combined with quantum chemical calculations and molecular dynamics simulations were used to investigate the possibility of use various amino acids as “green” corrosion inhibitors for copper in 0.5 M HCl solution. Among eleven amino acids studied, cysteine achieved the highest inhibitor effectiveness reaching 52% at 10 mM concentration. Other amino acids reached achieved effectiveness less than 25%, some of them even acted as corrosion accelerators. Based on the experimental results, theoretical calculations and simulations were focused on cysteine and alanine. The electronic and reactivity parameters of their protonated forms in electrical double layer were evaluated by density functional calculations. In addition, molecular dynamic simulations were introduced to follow the adsorption behaviour of these two amino acids at the Cu(111 surface in the electrolyte solution. The results indicate that the orientation of both molecules is nearly parallel to the surface except of ammonium group which is directed away from the surface. Therefore, as the orientation of the cysteine and alanine molecules at the surface is similar, thiol functional group is responsible for superior inhibition efficiency of cysteine.
Theoretical study of the dielectronic recombination process of Li-like Xe51+ ions
Dou, Lijun; Xie, Luyou; Zhang, Denghong; Dong, Chenzhong; Wen, Weiqiang; Huang, Zhongkui; Ma, Xinwen
2017-05-01
The dielectronic recombination of Li-like Xe51+ (2s) ions was studied using the flexible atomic code based on the relativistic configuration interaction method. The resonance energies, radiative and autoionization rates, and resonance strengths were calculated systematically for the doubly excited states (2p1/2nlj)J(n = 18-32) and (2p3/2n'lj)J(n' = 9-27) of Be-like Xe50+ ions. For the higher Rydberg resonance states with n ≥ 33 and n' ≥ 28, the resonance energies and strengths were obtained by extrapolation based on quantum defect theory. The theoretical rate coefficients, covering the center-of-mass energy range 0-505 eV, are in a better agreement with the experimental results measured at the heavy-ion storage ring ESR than the Multi-Configuration Dirac-Fock calculations, especially at the resonance energy range close to the series limits. Contribution to the Topical Issue: "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.
Grante, Ilze; Actins, Andris; Orola, Liana
2014-08-14
An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation. Copyright © 2014 Elsevier B.V. All rights reserved.
Spectroscopic Analysis of Neurotransmitters: A Theoretical and Experimental Raman Study
Alonzo, Matthew
Surface-enhanced Raman spectroscopy (SERS) was applied to investigate the feasibility in the detection and monitoring of the dopamine (DA) neurotransmitter adsorbed onto silver nanoparticles (Ag NPs) at 10-11 molar, a concentration far below physiological levels. In addition, density functional theory (DFT) calculations were obtained with the Gaussian-09 analytical suite software to generate the theoretical molecular configuration of DA in its neutral, cationic, anionic, and dopaminequinone states for the conversion of computer-simulated Raman spectra. Comparison of theoretical and experimental results show good agreement and imply the presence of dopamine in all of its molecular forms in the experimental setting. The dominant dopamine Raman bands at 750 cm-1 and 795 cm-1 suggest the adsorption of dopaminequinone onto the silver nanoparticle surface. The results of this experiment give good insight into the applicability of using Raman spectroscopy for the biodetection of neurotransmitters.
Theoretical Study of a Thermophysical Property of Molten Semiconductors
Directory of Open Access Journals (Sweden)
Fathi Aqra
2011-01-01
Full Text Available This paper deals with theoretical approach to surface tension of molten silicon and germanium, and contributes to this field, which is very important. A theoretical calculation for determining the surface tension of high-temperature semiconductor melts, such as molten silicon and germanium, in the temperature range 1687–1825 K and 1211–1400 K, respectively, is described. The calculated temperature-dependence surface tension data for both Si and Ge are expressed as =876−0.32(− and =571−0.074(− (mJ m−2, respectively. These values are in consistence with the reported experimental data (720–875 for Si and 560–632 mJ m−2 for Ge. The calculated surface tension for both elements decreases linearly with temperature.
Martian weathering processes: Terrestrial analog and theoretical modeling studies
McAdam, Amy Catherine
2008-06-01
Understanding the role of water in the Martian near-surface, and its implications for possible habitable environments, is among the highest priorities of NASA's Mars Exploration Program. Characterization of alteration signatures in surface materials provides the best opportunity to assess the role of water on Mars. This dissertation investigates Martian alteration processes through analyses of Antarctic analogs and numerical modeling of mineral-fluid interactions. Analog work involved studying an Antarctic diabase, and associated soils, as Mars analogs to understand weathering processes in cold, dry environments. The soils are dominated by primary basaltic minerals, but also contain phyllosilicates, salts, iron oxides/oxyhydroxides, and zeolites. Soil clay minerals and zeolites, formed primarily during deuteric or hydrothermal alteration of the parent rock, were subsequently transferred to the soil by physical rock weathering. Authigenic soil iron oxides/oxyhydroxides and small amounts of poorly-ordered secondary silicates indicate some contributions from low-temperature aqueous weathering. Soil sulfates, which exhibit a sulfate- aerosol-derived mass-independent oxygen isotope signature, suggest contributions from acid aerosol-rock interactions. The complex alteration history of the Antarctic materials resulted in several similarities to Martian materials. The processes that affected the analogs, including deuteric/ hydrothermal clay formation, may be important in producing Martian surface materials. Theoretical modeling focused on investigating the alteration of Martian rocks under acidic conditions and using modeling results to interpret Martian observations. Kinetic modeling of the dissolution of plagioclase-pyroxene mineral mixtures under acidic conditions suggested that surfaces with high plagioclase/pyroxene, such as several northern regions, could have experienced some preferential dissolution of pyroxenes at a pH less than approximately 3-4. Modeling of the
A theoretical study of ternary indole-cation-anion complexes.
Carrazana-García, Jorge A; Cabaleiro-Lago, Enrique M; Campo-Cacharrón, Alba; Rodríguez-Otero, Jesús
2014-12-07
The simultaneous interactions of an anion and a cation with a π system were investigated by MP2 and M06-2X theoretical calculations. Indole was chosen as a model π system for its relevance in biological environments. Two different orientations of the anion, interacting with the N-H and with the C-H groups of indole, were considered. The four cations (Na(+), NH4(+), C(NH2)3(+) and N(CH3)4(+)) and the four anions (Cl(-), NO3(-), HCOO(-) and BF4(-)) included in the study are of biological interest. The total interaction energy of the ternary complexes was calculated and separated into its two- and three-body components and all of them are further divided into their electrostatic, exchange, repulsion, polarization and dispersion contributions using the local molecular orbital-energy decomposition analysis (LMO-EDA) methodology. The binding energy of the indole-cation-anion complexes depends on both ions, with the cation having the strongest effect. The intense cation-anion attraction determines the geometric and energetic features in all ternary complexes. These structures, with both ions on the same side of the π system, show an anti-cooperative interaction. However, the interaction is not only determined by electrostatics, but also the polarization contribution is important. Specific interactions like the one established between the anion and the N-H group of indole or the proton transfer between an acidic cation and a basic anion play a significant role in the energetics and the structure of particular complexes. The presence of the polar solvent as modelled with the polarizable continuum model (PCM) does not seem to have a significant effect on the geometry of the ternary complexes, but drastically weakens the interaction energy. Also, the strength of the interaction is reduced at a faster rate when the anion is pushed away, compared to the results obtained in the gas phase. The combination of PCM with the addition of one water molecule indicates that the PCM
Quantum robots and quantum computers
Energy Technology Data Exchange (ETDEWEB)
Benioff, P.
1998-07-01
Validation of a presumably universal theory, such as quantum mechanics, requires a quantum mechanical description of systems that carry out theoretical calculations and systems that carry out experiments. The description of quantum computers is under active development. No description of systems to carry out experiments has been given. A small step in this direction is taken here by giving a description of quantum robots as mobile systems with on board quantum computers that interact with different environments. Some properties of these systems are discussed. A specific model based on the literature descriptions of quantum Turing machines is presented.
Rovibrational and temperature effects in theoretical studies of NMR parameters
DEFF Research Database (Denmark)
Faber, Rasmus; Kaminsky, Jakub; Sauer, Stephan P. A.
2016-01-01
The demand for high precision calculations of NMR shieldings (or their related values, chemical shifts δ) and spin-spin coupling constants facilitating and supporting detailed interpretations of NMR spectra increases hand in hand with the development of computational techniques and hardware...... resources. Highly sophisticated calculations including even relativistic effects are nowadays possible for these properties. However, NMR parameters depend not only on molecular structure and environment but also on molecular flexibility and temperature and the apparent success of theoretical predictions...
MULTIMEDIA LEARNING METHODS IN THE STUDY OF THEORETICAL MECHANICS
Directory of Open Access Journals (Sweden)
А.Р. Kudin
2013-03-01
Full Text Available This Article is dedicated to the development of the modern methodological foundation based on ICT to support the teaching process of theoretical mechanics in pedagogical universities in the "Mathematics" specialty. Proposed metodological system is based on methodological multimedia teaching complex, made of internet-capable software products. The Paper covers the methodological issues of using individual elements of the complex at various stages of the learning process.
Theoretical study of vanadium oxides interaction with Y-zeolite.
Arroyo, M; Sansores, L E; Salcedo, R; Montoya, J A
2008-12-01
A current problem about oils and feedstock in fluid catalytic cracking (FCC) is the continuous cumulative deposition of metal contaminants on the catalyst, resulting in important modifications of its properties. Vanadium plays a detrimental role on the catalyst components because enhances the destruction of the Y-zeolite structure during regeneration stage when it is exposed by steam and oxygen at high temperatures. Knowledge of the mechanism interaction of vanadium with the catalyst is important to improve FCC performance. Quantum Molecular Dynamics calculations were done introducing the VO, V2O3, VO2 or V2O5 molecules at the center of a Y-zeolite ring simulating regeneration conditions. The results indicate that the principal reaction is carried out among the zeolite and the vanadium atoms of molecules. This happens, when interaction is presented, since the loss of a hydrogen atom of the active place causes high degree of oxygen reactivity.
Quantum chemical study of mechanisms of dissociation and ...
Indian Academy of Sciences (India)
Quantum chemical study of mechanisms of dissociation and isomerization reactions in some molecules and radicals of astrophysical significance: Cyanides and related molecules. V P GUPTA∗ and ARCHNA SHARMA. Department of Physics, University of Jammu, Jammu-Tawi 180 006, India. ∗Corresponding author: ...
Quantum chemical studies of trace gas adsorption on ice nanoparticles
Schrems, Otto; Ignatov, Stanislav K.; Gadzhiev, Oleg B.; Masunov, Artem E.
2013-04-01
We have investigated the interaction of atmospheric trace gases with crystalline water ice particles of nanoscale size by modern quantum chemical methods. Small ice particles which can be formed in different altitudes play an important role in chemistry and physics of the Earth atmosphere. Knowledge about the uptake and incorporation of atmospheric trace gases in ice particles as well as their interactions with water molecules is very important for the understanding of processes at the air/ice interface. The interaction of the atmospheric trace gases with atmospheric ice nanoparticles is also an important issue for the development of modern physicochemical models. Usually, the interactions between trace gases and small particles considered theoretically apply small-size model complexes or the surface models representing only fragments of the ideal surface. Ice particles consisting of 48, 72, 216 and 270 water molecules with a distorted structure of hexagonal water ice Ih were studied using the new SCC-DFTBA method combining well the advantages of the DFT theory and semiempirical methods of quantum chemistry. The largest clusters correspond to the minimal nanoparticle size which are considered to be crystalline as determined experimentally. The clusters up to (H2O)72 were studied at the B3LYP/6-31++G(d,p) and B3LYP/6-311++G(2d,2p) levels. The larger clusters were studied using DFTBA and DFTB+ methods. Several adsorption complexes for the (H2O)270 water ice cluster were optimized at the RI-BLYP/6-31+G(d) theory level to verify the DFTB+ results. Trace gas molecules were coordinated on different sites of the nanoparticles corresponding to different ice Ih crystal planes: (0001), (10-10), (11-20). As atmospheric trace gases we have chosen CO, CO2, HCO*, HCOH*, HCHO, HCOOH and (HCO)2. which are the possible products and intermediates of the UV photolysis of organic molecules such as HCHCHO adsorbed on the ice surface. The structures of the corresponding coordination
An experimental and theoretical kinetic study of the reaction of OH radicals with tetrahydrofuran
Giri, Binod
2016-06-24
Tetrahydrofuran (CHO, THF) and its alkylated derivatives of the cyclic ether family are considered to be promising future biofuels. They appear as important intermediates during the low-temperature oxidation of conventional hydrocarbon fuels and of heavy biofuels such as long-chain fatty acid methyl esters. The reaction of tetrahydrofuran with OH radicals was investigated in a shock tube, over a temperature range of 800-1340 K and at pressures near 1.5 bar. Hydroxyl radicals were generated by the rapid thermal decomposition of tert-butyl hydroperoxide, and a UV laser absorption technique was used to monitor the mole fraction of OH radicals. High-level CCSD(T)/cc-pV(D,T)Z//MP2/aug-cc-pVDZ quantum chemical calculations were performed to explore the chemistry of the THF+OH reaction system. Our calculations reveal that the THF+OH (R1) reaction proceeds via either direct or indirect H-abstraction from various sites, leading to the formation of tetrahydrofuran-2-yl (THF-R2) or tetrahydrofuran-3-yl (THF-R3) radicals and water. Theoretical kinetic analysis revealed that both channels are important under conditions relevant to combustion. To our knowledge, this is the first direct experimental and theoretical kinetic study of the reaction of tetrahydrofuran with OH radicals at high temperatures. The following theoretical rate expressions (in units of cmmols) are recommended for combustion modeling in the temperature range 800-1350 K: . k1(T)=4.11×1040.16em0ex(TK)2.69exp(1316.80.16em0exKT)2.em0ex0.16em0ex(THF+OH→Products) . k2(T)=6.930.16em0ex×10110.16em0ex(TK)0.41exp(-106.80.16em0exKT)2.em0ex0.16em0ex(THF+OH→THF-R20.16em0ex+H2O) . k3(T)=4.120.16em0ex×1030.16em0ex(TK)3.02exp(456.90.16em0exKT)2.em0ex0.16em0ex(THF+OH→THF-R30.16em0ex+H2O) . .
Theoretical study of ferroelectric nanoparticles using phase reconstructed electron microscopy
DEFF Research Database (Denmark)
Phatak, C.; Petford-Long, A. K.; Beleggia, Marco
2014-01-01
Ferroelectric nanostructures are important for a variety of applications in electronic and electro-optical devices, including nonvolatile memories and thin-film capacitors. These applications involve stability and switching of polarization using external stimuli, such as electric fields. We present...... a theoretical model describing how the shape of a nanoparticle affects its polarization in the absence of screening charges, and quantify the electron-optical phase shift for detecting ferroelectric signals with phase-sensitive techniques in a transmission electron microscope. We provide an example phase shift...
Kohls, Emilija; Mishev, Anastas; Pejov, Ljupčo
2013-08-07
A hybrid, sequential statistical physics-quantum mechanical electronic-quantum mechanical nuclei approach has been applied to study the C-H stretching frequencies of bare fluoroform dissolved in liquid krypton under cryogenic conditions (at ~130 K), as well as upon blue shifting hydrogen bonding interactions with dimethylether in the same solvent. The structure of the liquid at 130 K was generated by Monte Carlo simulations of cryogenic Kr solutions containing either fluoroform or fluoroform and dimethylether molecules. Statistically uncorrelated configurations were appropriately chosen from the equilibrated MC runs and supermolecular clusters containing solute and solvent molecules (either standalone or embedded in the "bulk" part of the solvent treated as a polarizable continuum) were subjected to quantum mechanical electronic (QMel) and subsequent quantum mechanical nuclei (QMnuc) calculations. QMel calculations were implemented to generate the in-liquid 1D intramolecular C-H stretching vibrational potential of the fluoroform moiety and subsequently in the QMnuc phase the corresponding anharmonic C-H stretching frequency was computed by diagonalization techniques. Finally, the constructed vibrational density of states histograms were compared to the experimental Raman bands. The calculated anharmonic vibrational frequency shifts of the fluoroform C-H stretching mode upon interaction with dimethylether in liquid Kr are in very good agreement with the experimental data (20.3 at MP2 level vs. 16.6 cm(-1) experimentally). Most of this relatively large frequency blue shift is governed by configurations characterized by a direct C-H···O contact between monomers. The second population detected during MC simulations, characterized by reversed orientation of the monomers, has a minor contribution to the spectral appearance. The experimentally observed trend in the corresponding bandwidths is also correctly reproduced by our theoretical approach. Solvation of the
Protonation of caffeine: A theoretical and experimental study
Energy Technology Data Exchange (ETDEWEB)
Bahrami, Hamed [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Tabrizchi, Mahmoud, E-mail: m-tabriz@cc.iut.ac.ir [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Farrokhpour, Hossein [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of)
2013-03-29
Highlights: ► Protonation of caffeine was examined by ion mobility spectrometry equipped with two ionization sources. ► Experimental and theoretical evidence was collected to assign the observed peaks to caffeine related ionic species. ► A new concept of “internal proton affinity”, the protonation tendency for each atom in a molecule, was defined. - Abstract: Protonation of caffeine was examined by ion mobility spectrometry equipped with two ionization sources, corona discharge (CD) and UV photoionization. Three peaks were observed in ion mobility spectrum by simultaneously running the two ionization sources. Experimental and theoretical evidence was collected to link the observed peaks to caffeine related ionic species. One peak was attributed to the M{sup +} ion while the other two were assigned to different protonated isomers of caffeine. In the case of CD ionization source, it was observed that different sites of caffeine compete for protonation and their relative intensities, depends on the sample concentration as well as the nature of the reactant ions. The new concept of “internal proton affinity” (IPA) was defined to express the tendency of holding the added proton for each atom in a molecule.
Quantum enhanced optical sensing
DEFF Research Database (Denmark)
Schäfermeier, Clemens
The work in this thesis is embedded in the framework of quantum metrology and explores quantum effects in solid state emitters and optical sensing. Specifically, the thesis comprises studies on silicon vacancy centres in nanodiamonds, phase measurements and cavity optomechanics utilising optical...... squeezed states, and a theoretical study on quantum amplifiers. Due to its similarity to single atoms, colour centres in diamond are ideal objects for exploring and exploiting quantum effects, because they are comparably easy to produce, probe and maintain. While nitrogen vacancy centres are the most...... identified spectral diffusion as the main hindrance in extending spin coherence times. Overcoming this issue will provide a promising candidate as an emitter for quantum information. Next, the question of how squeezed states of light can improve optical sensing was addressed. For this purpose, a squeezed...
Directory of Open Access Journals (Sweden)
Marco Panero
2006-11-01
Full Text Available We review some recent progress in quantum field theory in non-commutative space, focusing onto the fuzzy sphere as a non-perturbative regularisation scheme. We first introduce the basic formalism, and discuss the limits corresponding to different commutative or non-commutative spaces. We present some of the theories which have been investigated in this framework, with a particular attention to the scalar model. Then we comment on the results recently obtained from Monte Carlo simulations, and show a preview of new numerical data, which are consistent with the expected transition between two phases characterised by the topology of the support of a matrix eigenvalue distribution.
Solookinejad, Gh.; Jabbari, M.; Sangachin, E. Ahmadi; Asadpour, S. H.
2018-01-01
In this paper, we discuss the transmission properties of weak probe laser field propagate through slab cavity with defect layer of carbon-nanotube quantum dot (CNT-QD) nanostructure. We show that due to spin-orbit coupling, the double electromagnetically induced transparency (EIT) windows appear and the giant Kerr nonlinearity of the intracavity medium can lead to manipulating of transmission coefficient of weak probe light. The thickness effect of defect layer medium has also been analyzed on transmission properties of probe laser field. Our proposed model may be useful for integrated photonics devices based on CNT-QD for applications in all-optical systems which require multiple EIT effect.
Solookinejad, Gh.; Jabbari, M.; Sangachin, E. Ahmadi; Asadpour, S. H.
2017-09-01
In this paper, we discuss the transmission properties of weak probe laser field propagate through slab cavity with defect layer of carbon-nanotube quantum dot (CNT-QD) nanostructure. We show that due to spin-orbit coupling, the double electromagnetically induced transparency (EIT) windows appear and the giant Kerr nonlinearity of the intracavity medium can lead to manipulating of transmission coefficient of weak probe light. The thickness effect of defect layer medium has also been analyzed on transmission properties of probe laser field. Our proposed model may be useful for integrated photonics devices based on CNT-QD for applications in all-optical systems which require multiple EIT effect.
Interacting lattice systems with quantum dissipation: A quantum Monte Carlo study
Yan, Zheng; Pollet, Lode; Lou, Jie; Wang, Xiaoqun; Chen, Yan; Cai, Zi
2018-01-01
Quantum dissipation arises when a large system can be split in a quantum system and an environment to which the energy of the former flows. Understanding the effect of dissipation on quantum many-body systems is of particular importance due to its potential relationship with quantum information. We propose a conceptually simple approach to introduce dissipation into interacting quantum systems in a thermodynamical context, in which every site of a one-dimensional (1D) lattice is coupled off-diagonally to its own bath. The interplay between quantum dissipation and interactions gives rise to counterintuitive interpretations such as a compressible zero-temperature state with spontaneous discrete symmetry breaking and a thermal phase transition in a 1D dissipative quantum many-body system as revealed by quantum Monte Carlo path-integral simulations.
Numerical and algebraic studies for the control of finite-dimensional quantum systems
Energy Technology Data Exchange (ETDEWEB)
Sander, Uwe
2010-11-18
In this thesis, two aspects of control theory, namely controllability and optimal control, are applied to quantum systems. The presented results are based on group theoretical techniques and numerical studies. By Lie-algebraic analysis, the controllability properties of systems with an arbitrary topology are described and related to the symmetries existing in these systems. We find that symmetry precludes full controllability. Our work investigates well-known control systems and gives rules for the design of new systems. Furthermore, theoretical and numerical concepts are instrumental to studying quantum channels: Their capacities are optimised using gradient flows on the unitary group in order to find counterexamples to a long-established additivity conjecture. The last part of this thesis presents and benchmarks a modular optimal control algorithm known as GRAPE. Numerical tests show how the interplay of its modules can be optimised for higher performance, and how the algorithm performs in comparison to a Krotov-type optimal control algorithm. It is found that GRAPE performs particularly well when aiming for high qualities. (orig.)
Kłosińska-Szmurło, E; Pluciński, F A; Grudzień, M; Betlejewska-Kielak, K; Biernacka, J; Mazurek, A P
2014-09-01
The aim of this investigation is to identify, by in silico and in vitro methods, the molecular determinants, e.g., solubility in an aqueous medium and lipophilic properties, which have an effect on the bioavailability of five selected fluoroquinolones. These properties were estimated by analysis of the electrostatic potential pattern and values of free energy of solvation as well as the partition coefficients of the studied compounds. The study is based on theoretical quantum-chemical methods and a simple experimental shake-flask technique with two immiscible phases, n-octanol and phosphate buffer. The solvation free energy values of compounds in both environments appeared to be negative. The wide range of electrostatic potential from negative to positive demonstrates the presence of dipole-dipole intermolecular interactions, while the high electron density at various sites indicates the possibility of hydrogen bond formation with solvent molecules. High partition coefficient values, obtained by summing the atomic contributions, did not take various correction factors into account and therefore were not accurate. Theoretical partition coefficient values based on more accurate algorithms, which included these correction factors (fragmental methods), yielded more accurate values. Theoretical methods are useful tools for predicting the bioavailability of fluoroquinolones.
Theoretical studies of the physics of the solar atmosphere
Hollweg, Joseph V.
1992-01-01
Significant advances in our theoretical basis for understanding several physical processes related to dynamical phenomena on the sun were achieved. We have advanced a new model for spicules and fibrils. We have provided a simple physical view of resonance absorption of MHD surface waves; this allowed an approximate mathematical procedure for obtaining a wealth of new analytical results which we applied to coronal heating and p-mode absorption at magnetic regions. We provided the first comprehensive models for the heating and acceleration of the transition region, corona, and solar wind. We provided a new view of viscosity under coronal conditions. We provided new insights into Alfven wave propagation in the solar atmosphere. And recently we have begun work in a new direction: parametric instabilities of Alfven waves.
Theoretical study on a solar collector loop during stagnation
DEFF Research Database (Denmark)
Chen, Ziqian; Dragsted, Janne; Furbo, Simon
A mathematical model simulating the stagnation behavior of a pressurized solar collector loop with solar collectors with a good emptying behavior is developed. Based on the pre-pressure of the expansion vessel, the system filling pressure of the solar collector loop and the design of the solar...... collector loop, the mass of the fluid flowing into the pressurized expansion vessel and the pressures at the top part and at the bottom part of the solar collector loop during stagnation for the solar collector loop are calculated. The theoretically calculated results are compared with experimental results....... There is a good agreement between calculations and measurements. The developed simulation model is therefore suitable to determine the behavior of solar collector loops during stagnation....
Theoretical and numerical studies on morphological transitions in crack growth
Mühle, V
1999-01-01
This paper investigates the formation of crack patterns in stationary and transient temperature fields analytically with linear elastic fracture mechanics and numerically with the finite elements method (FEM). In particular, we consider the experimental situation of a narrow thin strip of hot glass slowly lowered into cold water, with temperature difference and velocity as variable parameters. The parameter regions of no crack, one straight crack and one oscillating crack are determined. The type of phase transition related to the borderline between straight and oscillating crack is characterized. The theoretical results are compared with those of other Similar investigations and comparisons are done for the propagation of multiple cracks. Quenching of a wide thin strip leads to a hierarchy of cracks whose scaling properties are analyzed. Without any fitting, theory and experiment agree surprisingly well.
Rosnik, Andreana M; Curutchet, Carles
2015-12-08
Over the past decade, both experimentalists and theorists have worked to develop methods to describe pigment-protein coupling in photosynthetic light-harvesting complexes in order to understand the molecular basis of quantum coherence effects observed in photosynthesis. Here we present an improved strategy based on the combination of quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations and excited-state calculations to predict the spectral density of electronic-vibrational coupling. We study the water-soluble chlorophyll-binding protein (WSCP) reconstituted with Chl a or Chl b pigments as the system of interest and compare our work with data obtained by Pieper and co-workers from differential fluorescence line-narrowing spectra (Pieper et al. J. Phys. Chem. B 2011, 115 (14), 4042-4052). Our results demonstrate that the use of QM/MM MD simulations where the nuclear positions are still propagated at the classical level leads to a striking improvement of the predicted spectral densities in the middle- and high-frequency regions, where they nearly reach quantitative accuracy. This demonstrates that the so-called "geometry mismatch" problem related to the use of low-quality structures in QM calculations, not the quantum features of pigments high-frequency motions, causes the failure of previous studies relying on similar protocols. Thus, this work paves the way toward quantitative predictions of pigment-protein coupling and the comprehension of quantum coherence effects in photosynthesis.
Wu, Jiang
2013-01-01
The third generation of solar cells includes those based on semiconductor quantum dots. This sophisticated technology applies nanotechnology and quantum mechanics theory to enhance the performance of ordinary solar cells. Although a practical application of quantum dot solar cells has yet to be achieved, a large number of theoretical calculations and experimental studies have confirmed the potential for meeting the requirement for ultra-high conversion efficiency. In this book, high-profile scientists have contributed tutorial chapters that outline the methods used in and the results of variou
Cielecka-Piontek, Judyta; Lewandowska, Kornelia; Barszcz, Bolesław; Czartek, Aleksandra
2014-01-01
The purpose of this study was to investigate the stability of faropenem in solid state. The kinetic and thermodynamic parameters of degradation of faropenem were studied using an RP-HPLC method while the changes of spectral properties were investigated using derivative UV and FT-IR. Quantum-chemical calculations, based on the density functional theory, were carried out to support the estimation of the intra-ring stresses of faropenem and for theoretical interpretation of the spectra. The degradation of faropenem was a first-order reaction depending on the substrate concentration at an increased relative humidity and in dry air. The dependence ln k = f(1/T) became the ln k = (2.03 ± 3.22) × 10(4)-(9761 ± 3052)(1/T) in dry air and ln k = (1.25 ± 0.22) × 10(5)-(9004 ± 3479)(1/T ) at 90.0% RH. The thermodynamic parameters Ea, ΔH(≠a), and ΔS(≠a) of the degradation of faropenem were calculated. The dependence ln k = f(RH%) assumed the form ln k = (7.58 ± 1.88) × 10(-2) (RH%) - (5.90 ± 3.90) × 10(-8). Stability studies of faropenem showed that the fusion of β-lactam and thiazolidine rings reduces the intra-ring stress, leading to a lower susceptibility to degradation in dry air and at increased RH.
Energy Technology Data Exchange (ETDEWEB)
Stehr, D.
2007-12-28
This thesis deals with infrared studies of impurity states, ultrafast carrier dynamics as well as coherent intersubband polarizations in semiconductor quantum structures such as quantum wells and superlattices, based on the GaAs/AlGaAs material system. In the first part it is shown that the 2p{sub z} confined impurity state of a semiconductor quantum well develops into an excited impurity band in the case of a superlattice. This is studied by following theoretically the transition from a single to a multiple quantum well or superlattice by exactly diagonalizing the three-dimensional Hamiltonian for a quantum well system with random impurities. These results also require reinterpretation of previous experimental data. The relaxation dynamics of interminiband transitions in doped GaAs/AlGaAs superlattices in the mid-IR are studied. This involves single-color pump-probe measurements to explore the dynamics at different wavelengths, which is performed with the Rossendorf freeelectron laser (FEL), providing picosecond pulses in a range from 3-200 {mu}m and are used for the first time within this thesis. In these experiments, a fast bleaching of the interminiband transition is observed followed by thermalization and subsequent relaxation, whose time constants are determined to be 1-2 picoseconds. This is followed by an additional component due to carrier cooling in the lower miniband. In the second part, two-color pump-probe measurements are performed, involving the FEL as the pump source and a table-top broad-band tunable THz source for probing the transmission changes. In addition, the dynamics of excited electrons within the minibands is explored and their contribution quantitatively extracted from the measurements. Intersubband absorption experiments of photoexcited carriers in single quantum well structures, measured directly in the time-domain, i.e. probing coherently the polarization between the first and the second subband, are presented. By varying the carrier
A Field-Theoretical Approach to the P vs. NP Problem via the Phase Sign of Quantum Monte Carlo
Directory of Open Access Journals (Sweden)
Andrei T. Patrascu
2017-10-01
Full Text Available I present here a new method that allows the introduction of a discrete auxiliary symmetry in a theory in such a way that the eigenvalue spectrum of the fermion functional determinant is made up of complex conjugated pairs. The method implies a particular way of introducing and integrating over auxiliary fields related to a set of artificial shift symmetries. Gauge fixing the artificial continuous shift symmetries in the direct and dual sectors leads to the appearance of direct and dual Becchi–Rouet–Stora–Tyutin (BRST-type global symmetries and of a symplectic structure over the field space. Such a method may allow the extension of the applicability of quantum Monte Carlo methods to some problems plagued by the fermionic sign problem.
We need theoretical physics approaches to study living systems
Blagoev, Krastan B.; Shukla, Kamal; affil="3" >Herbert Levine,
2013-08-01
Living systems, as created initially by the transition from assemblies of large molecules to self-reproducing information-rich cells, have for centuries been studied via the empirical toolkit of biology. This has been a highly successful enterprise, bringing us from the vague non-scientific notions of vitalism to the modern appreciation of the biophysical and biochemical bases of life. Yet, the truly mind-boggling complexity of even the simplest self-sufficient cells, let alone the emergence of multicellular organisms, of brain and consciousness, and to ecological communities and human civilizations, calls out for a complementary approach. In this editorial, we propose that theoretical physics can play an essential role in making sense of living matter. When faced with a highly complex system, a physicist builds simplified models. Quoting Philip W Anderson's Nobel prize address, 'the art of model-building is the exclusion of real but irrelevant parts of the problem and entails hazards for the builder and the reader. The builder may leave out something genuinely relevant and the reader, armed with too sophisticated an experimental probe, may take literally a schematized model. Very often such a simplified model throws more light on the real working of nature....' In his formulation, the job of a theorist is to get at the crux of the system by ignoring details and yet to find a testable consequence of the resulting simple picture. This is rather different than the predilection of the applied mathematician who wants to include all the known details in the hope of a quantitative simulacrum of reality. These efforts may be practically useful, but do not usually lead to increased understanding. To illustrate how this works, we can look at a non-living example of complex behavior that was afforded by spatiotemporal patterning in the Belousov-Zhabotinsky reaction [1]. Physicists who worked on this system did not attempt to determine all the relevant chemical intermediates
Theoretical study on photorecombination of C V ion
Ma, Kun; Xie, Lu-You; Zhang, Deng-Hong; Dong, Chen-Zhong
2015-07-01
The partial and total photorecombination cross sections of the ground-state C V ion in the KLL and KLM resonant energy regions were calculated in detail by using the Dirac atomic R-matrix code based on a fully relativistic R-matrix method. Meanwhile, the principal resonant lines in each photorecombination channel have been classified according to the calculated transition energies and probabilities from the KLL and KLM resonant states to the 1s2nl (n = 2, 3 and l = s,p,d) final states. The validity of these calculations is assessed by comparison with previously published experimental and theoretical data. The good agreement between the present calculated results and those obtained using different approaches confirms the accuracy of the present results. In addition, it is found that the damping effect can be neglected for the KLL resonant, but not for the KLM resonant. Project supported by the National Natural Science Foundation of China (Grant Nos. 11274254, U1332206, and U1331122) and the International Scientific and Technological Cooperative Project of Gansu Province, China (Grant No. 1104WCGA186).
A Theoretical Study of Remobilizing Surfactant Retarded Fluid Particle Interfaces
Wang, Yanping; Papageorgiou, Dimitri; Maldarelli, Charles
1996-01-01
Microgravity processes must rely on mechanisms other than bouyancy to move bubbles or droplets from one region to another in a continuous liquid phase. One suggested method is thermocapillary migration in which a temperature gradient is applied to the continuous phase. When a fluid particle contacts this gradient, one pole of the particle becomes warmer than the opposing pole. The interfacial tension between the drop or bubble phase and the continuous phase usually decreases with temperature. Thus the cooler pole is of higher interfacial tension than the warmer pole, and the interface is tugged in the direction of the cooler end. This thermocapillary or thermally induced Marangoni surface stress causes a fluid streaming in the continuous phase from which develops a viscous shear traction and pressure gradient which together propel the particle in the direction of the warmer fluid. In this paper, we provide a theoretical basis for remobilizing surfactant retarded fluid particle interfaces in an effort to make viable the use of thermocapillary migrations for the management of bubbles and drops in microgravity,
Theoretical and Experimental Studies of Elementary Particle Physics
Energy Technology Data Exchange (ETDEWEB)
Evans, Harold G [Indiana University; Kostelecky, V Alan [Indiana University; Musser, James A [Indiana University
2013-07-29
The elementary particle physics research program at Indiana University spans a broad range of the most interesting topics in this fundamental field, including important contributions to each of the frontiers identified in the recent report of HEPAP's Particle Physics Prioritization Panel: the Energy Frontier, the Intensity Frontier, and the Cosmic Frontier. Experimentally, we contribute to knowledge at the Energy Frontier through our work on the D0 and ATLAS collaborations. We work at the Intensity Frontier on the MINOS and NOvA experiments and participate in R&D for LBNE. We are also very active on the theoretical side of each of these areas with internationally recognized efforts in phenomenology both in and beyond the Standard Model and in lattice QCD. Finally, although not part of this grant, members of the Indiana University particle physics group have strong involvement in several astrophysics projects at the Cosmic Frontier. Our research efforts are divided into three task areas. The Task A group works on D0 and ATLAS; Task B is our theory group; and Task C contains our MINOS, NOvA, and LBNE (LArTPC) research. Each task includes contributions from faculty, senior scientists, postdocs, graduate and undergraduate students, engineers, technicians, and administrative personnel. This work was supported by DOE Grant DE-FG02-91ER40661. In the following, we describe progress made in the research of each task during the final period of the grant, from November 1, 2009 to April 30, 2013.
Nonlinear optical properties of organic materials: A theoretical study
Cardelino, Beatriz H.
1991-01-01
Replacement of electronic switching circuits in computing and telecommunication systems with purely optical devices offers the potential for extremely high throughput and compact information processing systems. The potential application of organic materials containing molecules with large nonresonant nonlinear effects in this area have triggered intensive research during the last decade. Interest on this area was due to two facts: (1) that many organic materials show nonlinearities that are orders of magnitude larger than those of conventional inorganic materials such as lithium niobate and potassium dihydrogen phosphate; and (2) that organic materials show much flexibility in terms of molecular designs. Some of the desirable characteristics that these materials should have are that they be transparent to the frequency of the incident laser and its second or third harmonic, that they have a high damage threshold, and, in the case of second-order effects, that their crystal structure or molecular orientation be accentric. Since polymeric assemblages can enhance the nonlinear response of organic molecules severalfold, efforts have been directed toward the synthesis of thin films with interpenetrating lattices of electroactive molecules. The goal of this theoretical investigation is to predict the magnitude of the molecular polarizabilities of organic molecules that could be incorporated into films. These calculations are intended to become a powerful tool to assist material scientists in screening for the best candidates for optical applications. The procedure that was developed for the present calculations is based on the static-field approach, and is a modification to the method developed by Dewar and Stewart, 1984 for calculating molecular linear polarizabilities.
Theoretical study on fulvic acid structure, conformation and aggregation
Energy Technology Data Exchange (ETDEWEB)
Alvarez-Puebla, R.A. [Department of Applied Chemistry, Public University of Navarra, Campus Arrosadia, E-31006 Pamplona (Spain); Valenzuela-Calahorro, C. [Department of Inorganic Chemistry, Faculty of Pharmacy, University of Granada, E-18071 Granada (Spain); Garrido, J.J. [Department of Applied Chemistry, Public University of Navarra, Campus Arrosadia, E-31006 Pamplona (Spain)]. E-mail: j.garrido@unavarra.es
2006-04-01
The ubiquitous presence of humic substances (HS), combined with their ability to provide multiple sites for chemical reaction, makes them relevant to numerous biogeochemical processes such as mineral weathering, nutrient bioavailability, and contaminant transport. The reactivity of HS depends on their functional group chemistry and microstructure, which are in turn influenced by the composition of the surrounding media. In order to help towards an understanding of structure conformations and aggregation process of HS in soils and waters and to get a better knowledge of these kinds of materials, a fulvic acid (FA) has been modelled as a function of its ionic state under different conditions. Our proposed theoretical model based on the Temple-Northeastern-Birmingham (TNB) monomer fits well with experimental observations on the solubility (dipolar moment) and electronic and vibrational spectra of FAs. The presence of water molecules has a great stabilization effect on the electrostatic energy; this effect is greater as ionized rate increases. In vacuum, the non-ionized aggregated species are more stable than monomers because of the increase in their interaction due to H-bonding and non-bonding forces. When the molecules are ionized, no aggregation process takes place. In solution, the FA concentration is a critical factor for the aggregation. The system containing two FA molecules probably did not form aggregates because its equivalent concentration was too low. When the concentration was increased, the system gave rise to the formation of aggregates. The ionic state is another critical factor in the aggregation process. The ionized FA has a higher electric negative charge, which increases the energetic barriers and inhibits the approximation of FA caused by the Brownian movement.
Kim, Heedae; Song, Jin Dong
2018-01-01
We performed spectroscopy studies on a single GaAs laterally coupled quantum dot and an uncoupled quantum dot. Photoluminescence spectra confirmed the presence of optical coupling in the coupled quantum dot through dipole-dipole interactions. The optical coupling was investigated in terms of the integrated photoluminescence intensities and redshift of emission energies as the excitation power was increased. The excitation intensity was increased with linearly polarized light in the lateral coupling direction 1 1 bar 0 , which resulted in excitons X1 and X2 of the coupled quantum dot showing a clear photoluminescence peak shift to lower energy with drastically different power factors. These results were obtained by integrating the PL spectrum and comparing it to that of a single quantum dot. We also found that the decay rates of X1 and X2 in the coupled quantum dot increased significantly as a consequence of overlap of electron and hole wavefunctions extended via optical coupling in individual dots of the coupled quantum dot system.
Lifetime statistics of quantum chaos studied by a multiscale analysis
Di Falco, A.
2012-04-30
In a series of pump and probe experiments, we study the lifetime statistics of a quantum chaotic resonator when the number of open channels is greater than one. Our design embeds a stadium billiard into a two dimensional photonic crystal realized on a silicon-on-insulator substrate. We calculate resonances through a multiscale procedure that combines energy landscape analysis and wavelet transforms. Experimental data is found to follow the universal predictions arising from random matrix theory with an excellent level of agreement.
Lifetime statistics of quantum chaos studied by a multiscale analysis
Di Falco, A.; Krauss, T. F.; Fratalocchi, A.
2012-04-01
In a series of pump and probe experiments, we study the lifetime statistics of a quantum chaotic resonator when the number of open channels is greater than one. Our design embeds a stadium billiard into a two dimensional photonic crystal realized on a silicon-on-insulator substrate. We calculate resonances through a multiscale procedure that combines energy landscape analysis and wavelet transforms. Experimental data is found to follow the universal predictions arising from random matrix theory with an excellent level of agreement.
Khan, Shabbir A
2013-01-01
Quantum plasma physics is a rapidly evolving research field with a very inter-disciplinary scope of potential applications, ranging from nano-scale science in condensed matter to the vast scales of astrophysical objects. The theoretical description of quantum plasmas relies on various approaches, microscopic or macroscopic, some of which have obvious relation to classical plasma models. The appropriate model should, in principle, incorporate the quantum mechanical effects such as diffraction, spin statistics and correlations, operative on the relevant scales. However, first-principle approaches such as quantum Monte Carlo and density functional theory or quantum-statistical methods such as quantum kinetic theory or non-equilibrium Green's functions require substantial theoretical and computational efforts. Therefore, for selected problems, alternative simpler methods have been put forward. In particular, the collective behavior of many-body systems is usually described within a self-consistent scheme of parti...
Schumaker, Bonny Laura
This thesis is a collection of six papers. The first four constitute the heart of the thesis; they are concerned with quantum mechanical properties of certain harmonic-oscillator states. The first paper is a discourse on single-mode and two-mode Gaussian pure states (GPS), states produced when harmonic oscillators in their ground states are exposed to potentials that are linear or quadratic in oscillator position and momentum variables (creation and annihilation operators). The second and third papers develop a formalism for analyzing two-photon devices (e.g., parametric amplifiers and phase-conjugate mirrors), in which photons in the output modes arise from two-photon transitions, i.e., are created or destroyed two at a time. The states produced by such devices are single-mode and two -mode "squeezed states", special kinds of GPS whose low -noise properties make them attractive for applications in such fields as optical communications and gravitational wave detection. The fourth paper is an analysis of the noise in homodyne detection, a phase-sensitive detection scheme in which the special properties of (single-mode) squeezed states are revealed as an improved signal-to-noise ratio relative to that obtained with coherent states (the states produced, e.g., by a laser). The fifth and sixth papers deal with problems of a different nature from that of the previous papers. The fifth paper considers the validity of the "standard quantum limit" (SQL) for measurements which monitor the position of a free mass. It shows specifically that when the pre -measurement wave functions of the free mass and the measuring apparatus(es) are Gaussian (in the general sense, which includes so-called "contractive states"), measurements described by linear couplings to the position or to both the position and momentum are limited by the SQL. The sixth paper develops the mathematical theory of torsional (toroidal) oscillations in fully general relativistic, nonrotating, spherical stellar
Relaxation of NH(a1Δ, v = 1) in Collisions with H(2S): An Experimental and Theoretical Study
Defazio, P.; Petrongolo, C.; McBane, G. C.; Adam, L.; Hack, W.; Akpinar, S.; Schinke, R.
2009-07-01
Collisions of electronically and vibrationally excited NH(a1Δ, v = 1) with H atoms were investigated by experimental, quantum mechanical (QM) wavepacket, and quasiclassical trajectory (QCT) methods. The NH(a1Δ, v = 1) total loss rate constant, corresponding to the sum of the NH vibrational relaxation, N(2D)+H2 formation, and electronic quenching to NH(X3Σ-), was measured at room temperature. Most of the calculations were performed within the Born-Oppenheimer approximation, neglecting electronic quenching due to Renner-Teller coupling because QCT calculations showed that for the loss of NH(a1Δ, v = 1) the contribution of quenching is negligible. The QM study included Coriolis couplings, and the QCT study counted only trajectories ending close to a vibrational quantum level of the product diatom. The collisions are dominated by long-lived intermediate complexes, and QM probabilities and cross sections thus exhibit pronounced resonances. QM and QCT cross sections and rate coefficients of the various processes are in very good agreement. The measured rate constant is (9.1 ± 3.3) × 10-11 cm3 s-1, compared with (14.4 ± 0.5) × 10-11 and (15.6 ± 1.6) × 10-11 cm3 s-1, as obtained from QM and QCT calculations, respectively. The reason for the theoretical overestimation is unknown.
NATO Advanced Study Institute on Interfaces, Quantum Wells and Superlattices
Taylor, Roger; Interfaces, quantum wells and superlattices
1988-01-01
The NATO Advanced Study Institute on "Interfaces, Quantum Wells and Superlattices" was held from August 16th to 29th, 1987, in Banff, Alberta, Canada. This volume contains most of the lectures that were given at the Institute. A few of the lectures had already been presented at an earlier meeting and appear instead in the proceedings of the NATO Advanced Study Institute on "Physics and Applications of Quantum Wells and Super lattices" held in Erice from April 21st to May 1st earlier in the year and published by Plenum Press. The study of semiconductor interfaces, quantum wells and super lattices has come to represent a substantial proportion of all work in condensed matter physics. In a sense the growth of interest in this area, which began to accelerate about 10 years ago and seems to be continuing, has been driven by technological developments. While the older generation of semiconductor devices was based on adjacent semiconductors with different properties (e. g. different doping levels) separate...
Ómarsson, Benedikt; Bjornsson, Ragnar; Ingólfsson, Oddur
2017-08-03
Here we present a combined experimental and theoretical study on the fragmentation of o- and p-tetrafluorohydroquinone upon low energy electron attachment. Despite an identical ring-skeleton and identical functional groups in these constitutional isomers, they show distinctly different fragmentation patterns, a phenomenon that cannot be explained by distinct resonances or different thermochemistry. Using high-level quantum chemical calculations with the computationally affordable domain localized pair natural orbital approach, DLPNO-CCSD(T), we are able to provide a complete and accurate description of the respective reaction dynamics, revealing proton shuttling and transition states for competing channels as the explanation for the different behavior of these isomers. The results represent a "schoolbook example" of how the combination of experiment and modern high-level theory may today provide a thorough understanding of complex reaction dynamics by computationally affordable means.
Kashinski, D O; Talbi, D; Hickman, A P; Di Nallo, O E; Colboc, F; Chakrabarti, K; Schneider, I F; Mezei, J Zs
2017-05-28
A quantitative theoretical study of the dissociative recombination of SH+ with electrons has been carried out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH+ and SH. The block diagonalization method was used to disentangle strongly interacting SH valence and Rydberg states and to construct a diabatic Hamiltonian whose diagonal matrix elements provide the diabatic potential energy curves. The off-diagonal elements are related to the electronic valence-Rydberg couplings. Cross sections and rate coefficients for the dissociative recombination reaction were calculated with a stepwise version of the multichannel quantum defect theory, using the molecular data provided by the block diagonalization method. The calculated rates are compared with the most recent measurements performed on the ion Test Storage Ring (TSR) in Heidelberg, Germany.
Directory of Open Access Journals (Sweden)
M. I. Baranov
2016-11-01
Full Text Available Purpose. Implementation of brief analytical review of the basic distinguished scientific achievements of the world scientists-physicists in area of discovery and study of quantum-wave nature of physical processes and phenomena flowing in the microscopic world of circumferential people matter. Methodology. Scientific methods of collection, analysis and analytical treatment of scientific and technical information in area of theoretical and experimental physics, devoted the results of researches| of quantum and physical processes flowing in nature on atomic and subatomic levels. Results. The brief scientific and technical review of the basic scientific discovery and achievements of scientists-physicists is resulted in area of structure of atom of matter, generation, radiation, distribution and absorption of physical bodies of short-wave hertzian waves, indicative on a dominating role in the microscopic financial world of positions and conformities to the law of wave (by quantum mechanics, carrying especially probabilistic character a microstructure. Originality. Systematization is executed with exposition in the short concentrated form| of the known materials| on the quantum theory (electromagnetic of caloradiance, quantum theory of atom, electronic waves, quantum theory of actinoelectricity, quantum statistics of microparticless, quantum theory of the phenomenon superfluidity of liquid helium, quantum electronics and quantum-wave nature of drift of lone electrons in the metal of explorers with an electric current. Practical value. Popularization and deepening of fundamental physical and technical knowledges for students and engineer and technical specialists in area of classic and quantum physics, extending their scientific range of interests, and also support a further scientific study by them surrounding nature and to development of scientific and technical progress in society.
Quantum cloning machines and the applications
Fan, Heng; Wang, Yi-Nan; Jing, Li; Yue, Jie-Dong; Shi, Han-Duo; Zhang, Yong-Liang; Mu, Liang-Zhu
2014-11-01
No-cloning theorem is fundamental for quantum mechanics and for quantum information science that states an unknown quantum state cannot be cloned perfectly. However, we can try to clone a quantum state approximately with the optimal fidelity, or instead, we can try to clone it perfectly with the largest probability. Thus various quantum cloning machines have been designed for different quantum information protocols. Specifically, quantum cloning machines can be designed to analyze the security of quantum key distribution protocols such as BB84 protocol, six-state protocol, B92 protocol and their generalizations. Some well-known quantum cloning machines include universal quantum cloning machine, phase-covariant cloning machine, the asymmetric quantum cloning machine and the probabilistic quantum cloning machine. In the past years, much progress has been made in studying quantum cloning machines and their applications and implementations, both theoretically and experimentally. In this review, we will give a complete description of those important developments about quantum cloning and some related topics. On the other hand, this review is self-consistent, and in particular, we try to present some detailed formulations so that further study can be taken based on those results.
Quantum cloning machines and the applications
Energy Technology Data Exchange (ETDEWEB)
Fan, Heng, E-mail: hfan@iphy.ac.cn [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Collaborative Innovation Center of Quantum Matter, Beijing 100190 (China); Wang, Yi-Nan; Jing, Li [School of Physics, Peking University, Beijing 100871 (China); Yue, Jie-Dong [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Shi, Han-Duo; Zhang, Yong-Liang; Mu, Liang-Zhu [School of Physics, Peking University, Beijing 100871 (China)
2014-11-20
No-cloning theorem is fundamental for quantum mechanics and for quantum information science that states an unknown quantum state cannot be cloned perfectly. However, we can try to clone a quantum state approximately with the optimal fidelity, or instead, we can try to clone it perfectly with the largest probability. Thus various quantum cloning machines have been designed for different quantum information protocols. Specifically, quantum cloning machines can be designed to analyze the security of quantum key distribution protocols such as BB84 protocol, six-state protocol, B92 protocol and their generalizations. Some well-known quantum cloning machines include universal quantum cloning machine, phase-covariant cloning machine, the asymmetric quantum cloning machine and the probabilistic quantum cloning machine. In the past years, much progress has been made in studying quantum cloning machines and their applications and implementations, both theoretically and experimentally. In this review, we will give a complete description of those important developments about quantum cloning and some related topics. On the other hand, this review is self-consistent, and in particular, we try to present some detailed formulations so that further study can be taken based on those results.
Comparative study of quantum anharmonic potentials
Energy Technology Data Exchange (ETDEWEB)
Amore, Paolo [Facultad de Ciencias, Universidad de Colima, Bernal Diaz del Castillo 340, Colima (Mexico)]. E-mail: paolo@ucol.mx; Aranda, Alfredo [Facultad de Ciencias, Universidad de Colima, Bernal Diaz del Castillo 340, Colima (Mexico); De Pace, Arturo [Istituto Nazionale di Fisica Nucleare, Sezione di Torino, via P. Giuria 1, I-10125 Torino (Italy); Lopez, Jorge A. [Physics Department, University of Texas at El Paso, El Paso, TX (United States)
2004-09-06
We perform a study of various anharmonic potentials using a recently developed method. We calculate both the wave functions and the energy eigenvalues for the ground and first excited states of the quartic, sextic and octic potentials with high precision, comparing the results with other techniques available in the literature.
SOME QUANTUM CHEMICAL STUDY ON THE STRUCTURAL ...
African Journals Online (AJOL)
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Schiff's base ligands have been in the chemistry catalogue for over 150 years [1]. The literature clearly shows that the study of this diverse ligand system is linked with many of the key advances made in inorganic chemistry. Not only have they played a seminal role in the development of modern coordination chemistry [2], ...
Directory of Open Access Journals (Sweden)
Kunio Shimada
2010-01-01
Full Text Available By applying our developed intelligent fluid, magnetic compound fluid (MCF, to silicon oil rubber, we have made the MCF rubber highly sensitive to temperature and electric conduction. MCF is useful as the element material in haptic robot sensors and other related devices. In the present paper, we clarified the relationship between the electric current and the voltage under a tensile strain by utilizing the quantum mechanics theory on the multibarrier potential problem. The experimental results could be qualitatively explained by our proposed theory. The electrons can be moved between the solid materials by the tunnel effect. The relation between voltage and electric current is affected by the formation of the clusters, and it is changed by the application of heat. We also clarified experimentally the present MCF rubber useful in haptic sensors. Because the motions of humans and robots are different, the sensing of the rubber is different, depending on the placement. However, as for both motions of human and robot, there is no quantitative difference in the electric resistance among kinetic energy, momentum, and force. The sensing is also different based on the stiffness of the surface to which the sensor is adhered.
Directory of Open Access Journals (Sweden)
Xiaoxue Xing
2017-01-01
Full Text Available To improve the precision and sensitivity of the detection in near infrared gas detection system, the selection of light source and design of gas chamber structure are two key links. In this paper, the near infrared (NIR light sources fabricated with PbSe quantum dots (QDs and a new gas cell structure using an ellipsoid reflector were designed to test the concentration of methane (CH4. The double wavelengths differential detection method was used in the paper. The signal wavelength is 1.665 μm from the NIR QD-based light source with 5.1 nm PbSe QDs. The reference wavelength is 1.943 μm from the NIR QD-based light source with 6.1 nm PbSe QDs. The experimental results show that the differential gain signal could be enhanced 80 times when the major axis, the focus, and the open length of the ellipsoid reflector are 4.18 cm, 3.98 cm, and 0.36 cm, respectively. The structure will be convenient for the signal amplifying, AD converting, and other process in the latter circuits, and therefore both the detection sensitivity and precision can be improved.
Quantum Monte Carlo study of the Rabi-Hubbard model
Flottat, Thibaut; Hébert, Frédéric; Rousseau, Valéry G.; Batrouni, George Ghassan
2016-10-01
We study, using quantum Monte Carlo (QMC) simulations, the ground state properties of a one dimensional Rabi-Hubbard model. The model consists of a lattice of Rabi systems coupled by a photon hopping term between near neighbor sites. For large enough coupling between photons and atoms, the phase diagram generally consists of only two phases: a coherent phase and a compressible incoherent one separated by a quantum phase transition (QPT). We show that, as one goes deeper in the coherent phase, the system becomes unstable exhibiting a divergence of the number of photons. The Mott phases which are present in the Jaynes-Cummings-Hubbard model are not observed in these cases due to the presence of non-negligible counter-rotating terms. We show that these two models become equivalent only when the detuning is negative and large enough, or if the counter-rotating terms are small enough
A quantum wave packet study of the ND + D reaction
Surucu, Seda; Tasmanoglu, Gulsen; Akpinar, Sinan
2012-07-01
We present the quantum scattering dynamics of the depletion reaction ND ? + D‧ ? N ? + D2 and of the exchange reaction ND ? + D‧ ? ND‧ ? + D using the real wave packet and flux methods and modified NH2 ? potential energy surface (PES). A quantum scattering dynamics calculation is used to study the initial-state-resolved reaction probabilities, integral cross section, rate constants and thermal rate constant for both channels using the centrifugal sudden (CS) approximation for non-zero total angular momentum (J) values. Integral cross sections for both reactions depend strongly on the initial rotational states. In particular, the thermal reaction rate constant for the depletion channel is in good agreement with experimental and semiclassical results.
Theoretical approaches to study the vibrational predissociation of van der Waals molecules
Delgado Barrio, Gerardo; Serna, S.; Miret-Artés, Salvador; Roncero, Octavio; Campos-Martínez, José; Villarreal, Pablo
1992-01-01
Different approaches are presented for the study of vibrational predissociation of triatomic van der Waals molecules. These methods are applied to the study of the He-I2 when I2 is excited to the B electronic state. The applicability of these methods is discussed in detail by comparing with 'exact' quantum results.
Gross, Neal
1977-01-01
Impediments to educational change were identified in six case studies of major innovative efforts in school systems. Their theoretical and policy implications are examined. The findings suggest the need for a reformulation of the theoretical scheme most frequently used to account for the fate of organizational innovations: overcoming resistance to…
Theoretical study of diaquamalonatozinc(II) single crystal for ...
Indian Academy of Sciences (India)
MITESH CHAKRABORTY
2017-11-28
Nov 28, 2017 ... and rare earth ion complexes doped in the host contain- ... Studies of the relaxation behaviour in complexes due to ZFS .... From the EPR experimental study of DAMZ single crystal with posi- tive sign of axial ZFS D and rhombic ZFS E, the dopant. Mn(II) is expected to exhibit compressed octahedron.
Theoretical study on the structural effect of some organic ...
African Journals Online (AJOL)
A quantitative structure property relationship (QSPR) analysis of some organic compounds (imines or Schiff bases) is studied. The corrosion inhibition efficiencies of these imines have been studied by using AM1 (Austin model 1) Hamiltonian SCF-MO method and QSPR analysis. One of the most promising semiempirical ...
Gas-Phase Molecular Dynamics: Theoretical Studies In Spectroscopy and Chemical Dynamics
Energy Technology Data Exchange (ETDEWEB)
Yu H. G.; Muckerman, J.T.
2012-05-29
The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.
Theoretical and Experimental Studies of Magneto-Rayleigh-Taylor Instabilities
Energy Technology Data Exchange (ETDEWEB)
Lau, Yue Ying [University of Michigan, Ann Arbor, MI (United States); Gilgenbach, Ronald [University of Michigan, Ann Arbor, MI (United States)
2013-07-07
Magneto-Rayleigh-Taylor instability (MRT) is important to magnetized target fusion, wire-array z-pinches, and equation-of-state studies using flyer plates or isentropic compression. It is also important to the study of the crab nebula. The investigators performed MRT experiments on thin foils, driven by the mega-ampere linear transformer driver (LTD) facility completed in their laboratory. This is the first 1-MA LTD in the USA. Initial experiments on the seeding of MRT were performed. Also completed was an analytic study of MRT for a finite plasma slab with arbitrary magnetic fields tangential to the interfaces. The effects of magnetic shear and feedthrough were analyzed.
Experimental and Theoretical Studies in Hydrogen-Bonding Organocatalysis
Directory of Open Access Journals (Sweden)
Matej Žabka
2015-08-01
Full Text Available Chiral thioureas and squaramides are among the most prominent hydrogen-bond bifunctional organocatalysts now extensively used for various transformations, including aldol, Michael, Mannich and Diels-Alder reactions. More importantly, the experimental and computational study of the mode of activation has begun to attract considerable attention. Various experimental, spectroscopic and calculation methods are now frequently used, often as an integrated approach, to establish the reaction mechanism, the mode of activation or explain the stereochemical outcome of the reaction. This article comprises several case studies, sorted according to the method used in their study. The aim of this review is to give the investigators an overview of the methods currently utilized for mechanistic investigations in hydrogen-bonding organocatalysis.
Integrated Experimental and Theoretical Studies of Stem Cells.
Sladitschek, Hanna L; Neveu, Pierre A
2017-01-01
Stem cells have to balance self-renewal and differentiation. The dynamic nature of these fate decisions has made stem cell study by traditional methods particularly challenging. Here we highlight recent advances in the field that draw on combining quantitative experiments and modeling to illuminate the biology of stem cells both in vitro and in vivo. Recent studies have shown that seemingly complex processes such as the fate decision-making of stem cells or the self-organization of developing tissues obey remarkably simple mathematical models. Negative feedback loops appear to stabilize cellular states hereby ensuring robust fate decision-making and reproducible outcomes. Stochastic fate decisions can account for the great variability observed in biological systems. The study of stem cells is hampered by the necessity to track the fate of a cell's progeny over time. Confronting experiments with simple predictive models has allowed to circumvent this problem and gain insights from stem cell heterogeneity in vitro to organ morphogenesis.
TEBPP: Theoretical and Experimental study of Beam-Plasma-Physics
Anderson, H. R.; Bernstein, W.; Linson, L. M.; Papadopoulos, K.; Kellogg, P. J.; Szuszczewicz, E. P.; Hallinan, T. J.; Leinbach, H.
1980-01-01
The interaction of an electron beam (0 to 10 keV, 0 to 1.5 Amp) with the plasma and neutral atmospheres at 200 to 400 km altitude is studied with emphasis on applications to near Earth and cosmical plasmas. The interaction occurs in four space time regions: (1) near electron gun, beam coming into equilibrium with medium; (2) equilibrium propagation in ionosphere; (3) ahead of beam pulse, temporal and spatial precursors; (4) behind a beam pulse. While region 2 is of the greatest interest, it is essential to study Region 1 because it determines the characteristics of the beam as it enters 2 through 4.
A Theoretical Study of Subsurface Drainage Model Simulation of ...
African Journals Online (AJOL)
A three-dimensional variable-density groundwater flow model, the SEAWAT model, was used to assess the influence of subsurface drain spacing, evapotranspiration and irrigation water quality on salt concentration at the base of the root zone, leaching and drainage in salt affected irrigated land. The study was carried out ...
Theoretical studies of the dynamics of chemical reactions
Energy Technology Data Exchange (ETDEWEB)
Wagner, A.F. [Argonne National Laboratory, IL (United States)
1993-12-01
Recent research effort has focussed on several reactions pertinent to combustion. The formation of the formyl radical from atomic hydrogen and carbon monoxide, recombination of alkyl radicals and halo-alkyl radicals with halogen atoms, and the thermal dissociation of hydrogen cyanide and acetylene have been studied by modeling. In addition, the inelastic collisions of NCO with helium have been investigated.
Theoretical Study of Spin Crossover in 30 Iron Complexes
DEFF Research Database (Denmark)
Kepp, Kasper Planeta
2016-01-01
Spin crossover was studied in 30 iron complexes using density functional theory to quantify the direction and magnitude of dispersion, relativistic effects, zero-point energies, and vibrational entropy. Remarkably consistent entropy−enthalpy compensation was identified. Zero-point energies favor ...
Theoretical Study of Physiochemical Properties of Insulin-like ...
African Journals Online (AJOL)
The computational approach to studying structural changes in a wide range of physical and biological problems, the empirical force fields, have great difficulty in simulating folding of Insulin-like Growth Factor 1 (IGF-1). In an effort to understand the conformational preferences that may be attributed to stereoelectronic effects, ...
A theoretical parametric study of Water Flooding | Ohirhian | Journal ...
African Journals Online (AJOL)
A multidimensional mathematical model derived by combining equation of continuity and Darcy's law and solved using the strongly implicit procedure (SIP) has been used to study the effects of permeability distribution, shape of the relative permeability and capillary pressure curves, ratio of water to oil viscosity, and amount ...
Synthesis, experimental and theoretical studies of two cocrystals in 1 ...
Indian Academy of Sciences (India)
(API) and electronic industry.11–20 Also, several theo- retical studies have been performed on these structural molecules.21–26. In this paper research, we report the synthesis and characterization of two novel cocrystals, [(DABTZ). ∗For correspondence. (bpo)] (1) and [(DABTZ) (bpa)] (2) by elemental and thermal analysis ...
A Correlational Study of Students' Theoretical and Practical
African Journals Online (AJOL)
Galadanci & Mukhtar
Scores in Computer Applications Courses in Bayero University Kano. A CORRELATIONAL STUDY OF STUDENTS ... students of Computer Science with Economics in Bayero. University, Kano, Nigeria, in year 1 and ... School Certificate (WASC) examinations showed little correlation between the performance of students in ...
Theoretical study of the catalytic desulfurization mechanism of ...
African Journals Online (AJOL)
The desulfurization process of compounds implicates two steps. The first step is the adsorption process on the catalytic site and the second, the breaking of the carbon-heteroatom bond leading to the heteroatom elimination. The adsorption process of thiiren have been studied and published in previous works. The results ...
Platinum and palladium on carbon nanotubes : Experimental and theoretical studies
Adjizian, J. J.; De Marco, P.; Suarez-Martinez, I.; El Mel, A. A.; Snyders, R.; Gengler, R. Y. N.; Rudolf, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; Ewels, C. P.
2013-01-01
Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization
Theoretical study of the mechanism of proton transfer in tautomeric ...
Indian Academy of Sciences (India)
Home; Journals; Journal of Chemical Sciences; Volume 113; Issue 4 ... Proton transfers; tautomerism; dissociative process; direct proton transfer. Abstract. Semiempirical SCF-MO studies of tautomerism in alloxan preclude the possibility of direct proton transfer in the gas phase due to the strain in the four-centred transition ...
A theoretical and spectroscopic study of co-amorphous naproxen and indomethacin
DEFF Research Database (Denmark)
Löbmann, Korbinian; Laitinen, Riikka; Grohganz, Holger
2013-01-01
. In this study, the co-amorphous drug mixture containing naproxen (NAP) and indomethacin (IND) was investigated using infrared spectroscopy (IR) and quantum mechanical calculations. The structures of both drugs were optimized as monomer, homodimer and heterodimer using density functional theory and used...
Is it really theoretical? A review of sampling in grounded theory studies in nursing journals.
McCrae, Niall; Purssell, Edward
2016-10-01
Grounded theory is a distinct method of qualitative research, where core features are theoretical sampling and constant comparative analysis. However, inconsistent application of these activities has been observed in published studies. This review assessed the use of theoretical sampling in grounded theory studies in nursing journals. An adapted systematic review was conducted. Three leading nursing journals (2010-2014) were searched for studies stating grounded theory as the method. Sampling was assessed using a concise rating tool. A high proportion (86%) of the 134 articles described an iterative process of data collection and analysis. However, half of the studies did not demonstrate theoretical sampling, with many studies declaring or indicating a purposive sampling approach throughout. Specific reporting guidelines for grounded theory studies should be developed to ensure that study reports describe an iterative process of fieldwork and theoretical development. © 2016 John Wiley & Sons Ltd.
Quantum exhaustive key search with simplified-DES as a case study.
Almazrooie, Mishal; Samsudin, Azman; Abdullah, Rosni; Mutter, Kussay N
2016-01-01
To evaluate the security of a symmetric cryptosystem against any quantum attack, the symmetric algorithm must be first implemented on a quantum platform. In this study, a quantum implementation of a classical block cipher is presented. A quantum circuit for a classical block cipher of a polynomial size of quantum gates is proposed. The entire work has been tested on a quantum mechanics simulator called libquantum. First, the functionality of the proposed quantum cipher is verified and the experimental results are compared with those of the original classical version. Then, quantum attacks are conducted by using Grover's algorithm to recover the secret key. The proposed quantum cipher is used as a black box for the quantum search. The quantum oracle is then queried over the produced ciphertext to mark the quantum state, which consists of plaintext and key qubits. The experimental results show that for a key of n-bit size and key space of N such that [Formula: see text], the key can be recovered in [Formula: see text] computational steps.
EXPERIMENTAL AND THEORETICAL STUDIES OF REGIONAL SEISMIC SAFETY (BAIKAL REGION
Directory of Open Access Journals (Sweden)
Yu. А. Berzhinsky
2015-09-01
Full Text Available The article reviews problems of regional seismic safety and current programs aimed at earthquake proofing of buildings, houses, facilities and life-support systems. It describes the main scientific methodological principles for certification of buildings and facilities located in earthquake-prone regions. With reference to case studies of Angarsk, Shelekhov and Baikalsk and data on Ulaan Baatar (jointly studied with ICAG of the Academy of Sciences of Mongolia, examples of the certification method application in practice are described. Special attention is given to monitoring of the technical status of bearing-wall apartment buildings and houses built in 1960s and 1970s. Cooperation between the Laboratory of Earthquake-Proof Construction and leading scientific research institutes of Russia is reviewed specifically within the framework of the Federal Seismic Safety Program and participation of the Laboratory in development of the national standard titled GOST R Earthquake Intensity Scale.
Generation, structure and reactivity of arynes: A theoretical study
Indian Academy of Sciences (India)
For case 4c, the electron-donating resonance effect of Z makes the p-carbon more negative than the m-one thereby leading to preferential attack of the nucleophile at the m-position. In the 3,4-pyridyne case of 4d, the p-carbon is activated towards nucleophilic attack, resulting in a p-substituted product. 1.5 Scope of this study.
Theoretical Study on Nano-Catalyst Burn Rate
2014-11-26
adsorption energy of 4.98 eV) is associated with formation NH3 and HClO4 molecules as shown in Figure 4. Thus, from the cluster calculations, it...Following the adsorption process of AP on anatase TiO2 (001) surface as well as on TiO2 clusters, the formation of NH3 and HClO4 molecules was studied
Theoretical and conformational studies of a series of cannabinoids
Da Silva, Albérico B. F.; Trsic, Milan
1995-11-01
The MNDO semi-empirical method is applied to the study of a series of cannabinoids with the aim of providing an improved understanding of the structure-activity relationship (SAR). The conformation of some groups that seem important in the biological activity (psychoactivity) of these compounds is characterized. Some electronic properties, such as atomic net charges and HOMO and LUMO energies, are correlated with the psychoactive effect.
The Case Study Approach: Some Theoretical, Methodological and Applied Considerations
2013-06-01
studies have a long history of use and account for a large portion of articles and books in various disciplines, such as psychology , sociology...photographs, videotapes, projective techniques and psychological testing, life histories and the like (Stake 1995; Tellis 1997; Yin 2009). Hence, case...Choudrie (2007) examined the behaviours of employees including understanding of the humanistic elements such as meta-abilities (i.e. cognitive skills
Theoretical and experimental study of fiber-optic fluorescence immunosensors
Cao, He
This dissertation investigates the optical detection of antigens (in this case, food pathogens such as Salmonella) with fiber-optic immunosensors. The major techniques used for this optical detection include: (1)Linking the antigens to some physical tracers that can be optically detected; (2)Collecting and transmitting the optical signal to an optical detector. From an optical point of view, the problem is a nonimaging-optics problem to collect a fluorescent signal from an extended Lambertian source and deliver it to an optical detection system with maximum energy transfer and distinct wavelength separation. A raytrace model of the optical detection system was used for numerical simulations to analyze and optimize the optical design. The result leads to an improvement of the optical detection. Related physical problems such as magnetic focusing effect, fluorescence detection, and wavelength separation have also been studied in detail. With the adoption of a single-step immunomagnetic assay, experimental studies have been conducted for the detection of Salmonella, with a dual- fiber optical probe and tapered tubular waveguide probes. The test results have shown that the detection system gives detection limit of approximately 106 CFU/ml with dual-fiber optical probes, and 105 CFU/ml with improved tubular waveguide probes. The system developed for this research project is designed as a cost-effective portable instrument that may be used for field-testing. Rapid and on-site detection, low cost instrumentation and a reusable optical probe have been emphasized throughout the study.
Quantum Einstein's equations and constraints algebra
Indian Academy of Sciences (India)
In this paper we shall address this problem: Is quantum gravity constraints algebra closed and what are the quantum Einstein's equations. ... Physics Department, Iran University of Science and Technology, P.O. Box 16765-163, Narmak, Tehran, Iran; Institute for Studies in Theoretical Physics and Mathematics, P.O. Box ...
Testing quantum dynamics in genetic information processing
Indian Academy of Sciences (India)
Does quantum dynamics play a role in DNA replication? What type of tests would reveal that? Some statistical checks that distinguish classical and quantum dynamics in DNA replication are proposed. Author Affiliations. Apoorva Patel1. Centre for Theoretical Studies, and Supercomputer Education and Research Centre, ...
Quantum fluctuations in FRLW space-time
Rabochaya, Y.
2015-01-01
In this paper we study a quantum field theoretical approach, where a quantum probe is used to investigate the properties of generic non-flat FRLW space time. The fluctuations related to a massless conformal coupled scalar field defined on a space-time with horizon is identified with a probe and the procedure to measure the local temperature is presented.
Lanzagorta, Marco
2011-01-01
This book offers a concise review of quantum radar theory. Our approach is pedagogical, making emphasis on the physics behind the operation of a hypothetical quantum radar. We concentrate our discussion on the two major models proposed to date: interferometric quantum radar and quantum illumination. In addition, this book offers some new results, including an analytical study of quantum interferometry in the X-band radar region with a variety of atmospheric conditions, a derivation of a quantum radar equation, and a discussion of quantum radar jamming.This book assumes the reader is familiar w
The Influence of Complexation on Radionuclide Migration: A Theoretical Study
DEFF Research Database (Denmark)
Carlsen, L.; Nielsen, O.J.; Bo, P.
1989-01-01
-order kinetics. It is shown that as long as the rate of interconversion between the free and complexed metal ions is rapid relative to the residence time in the system studied, the two species will migrate with the same speed, controlled by an "effective retention factor." It is clearly demonstrated...... that approaching zero complexation the effective retention approaches that of the more retarded species (the free metal ion), whereas the effective retention approached that of the less retarded species (the complex) for increased complexation. The implication for the distribution of radionuclides...
Role of hot electron transport in scintillators: A theoretical study
Energy Technology Data Exchange (ETDEWEB)
Huang, Huihui [SZU-NUS Collaborative Innovation Center for Optoelectronic Science and Technology, Key Lab. of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Optoelectronic Engineering, Shenzhen Univ. (China); Li, Qi [Physical Sciences Division, IBM TJ Watson Research Center, Yorktown Heights, NY (United States); Department of Computer Science, University of Illinois at Urbana-Champaign, Urbana, IL (United States); Lu, Xinfu; Williams, R.T. [Department of Physics, Wake Forest University, Winston Salem, NC (United States); Qian, Yiyang [College of Engineering and Applied Science, Nanjing University (China); Wu, Yuntao [Scintillation Materials Research Center, University of Tennessee, Knoxville, TN (United States)
2016-10-15
Despite recent intensive study on scintillators, several fundamental questions on scintillator properties are still unknown. In this work, we use ab-initio calculations to determine the energy dependent group velocity of the hot electrons from the electronic structures of several typical scintillators. Based on the calculated group velocities and optical phonon frequencies, a Monte-Carlo simulation of hot electron transport in scintillators is carried out to calculate the thermalization time and diffusion range in selected scintillators. Our simulations provide physical insights on a recent trend of improved proportionality and light yield from mixed halide scintillators. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Theoretical studies of photoassociation in ultracold metastable helium
Energy Technology Data Exchange (ETDEWEB)
Cocks, D G; Whittingham, I B, E-mail: daniel.cocks@jcu.edu.a, E-mail: ian.whittingham@jcu.edu.a [School of Mathematics, Physics and Information Technology, James Cook University, Townsville, 4811 (Australia)
2009-09-01
Line shifts and line shapes for photoassociation of spin-polarised metastable helium to long-range vibrational states in the J = 1,0{sup +}{sub u} potential dissociating to the 2s{sup 3}S{sub 1} + 2p {sup 3}P{sub 0} limit are studied using a nonperturbative multichannel calculation valid for arbitrary laser intensities. Asymptotically-free dressed states of the laser plus matter system are used to obtain the S-matrix elements required to generate the photoassociation profiles. Issues associated with the very shallow nature of the potentials that support the excited states are investigated.
Biological and Theoretical Studies of Adaptive Networks: The Conditioned Response.
1992-06-30
suggest experimental tests and provide direction for physiological studies. 14 SU~la TIPO ~IS- NIJUMS Of PAGIS 17. @1d-ftA ITY CLASSIPtCATICON...sessions of CI retraining, we allowed enough 60 Hz shock , at an interstimulus interval of 500 ins. The post-operative retraining for recovery of...followed 200 msec later by the US, giving a nominal CS-US interval of 350 msec. The US was a mild eye shock , and the CR was extension of the
Hydrogen Bonding and Vibrational Spectroscopy: A Theoretical Study
Chaban, Galina M.
2005-01-01
Effects of hydrogen bonding on vibrational spectra are studied for several hydrogen-bonded complexes, in which hydrogen bonding ranges from weak (25 kcal/mol). The systems studied include complexes of inorganic acids and salts with water and ammonia, as well as complexes of several organic molecules (nitriles and amino acids) with water. Since anharmonic effects are very strong in hydrogen-bonded systems, anharmonic vibrational frequencies and infrared intensities are computed using the correlation-corrected vibrational self-consistent field (CC-VSCF) method with ab initio potential surfaces at the MP2 and CCSD(T) levels. The most common spectral effects induced by hydrogen bonding are red shifts of stretching vibrational frequencies ranging from approx.200/cm to over 2000/cm and significant increases of infrared intensities for those bonds that participate in hydrogen bonding. However, some systems (e.g. nitrile-water complexes) exhibit shifts in the opposite direction (to the blue) upon formation of hydrogen bonds.
Experimental and theoretical studies of vertical annular liquid jets
Chigier, Norman; Ramos, J. I.; Kihm, K. D.
1988-05-01
The objectives of this study are to determine the stability, dynamics, and convergence of vertical annular liquid jets as a function of the initial radius, sheet thickness, and velocity. The influence of variation of Froude, Reynolds, and Weber numbers and geometry on convergence and stability are examined. An implicit finite-difference scheme is developed for solution of the steady-state and time-dependent axisymmetric Navier-Stokes equations. In collaboration with Westinghouse, a cylindrical film chemical reactor will be designed for control of reactions such as reduction of zirconium. Annular liquid curtains have been formed with an initial curtain radius of 50 mm and initial sheet thicknesses of 0.5 and 1.0 mm. Three Froude numbers have been studied: 1.27, 4.27, and 8.87 with variation of the liquid flow rate. Pressure within the curtains has been varied progressively from 0 to 3 Pa. Several flow regimes were found: (1) non-pressurized, (2) pressurized, (3) oscillating, and (4) punctured. Curtain shape and convergence length were determined for each condition by photography. Axial mean velocity in the liquid curtain was measured by Laser Doppler Anemometry along the length of the curtain. The variation of liquid film thickness with axial distance was determined.
Singlet oxygen reactions with flavonoids. A theoretical-experimental study.
Directory of Open Access Journals (Sweden)
Javier Morales
Full Text Available Detection of singlet oxygen emission, λ(max = 1270 nm, following laser excitation and steady-state methods were employed to measure the total reaction rate constant, k(T, and the reactive reaction rate constant, k(r, for the reaction between singlet oxygen and several flavonoids. Values of k(T determined in deuterated water, ranging from 2.4×10(7 M(-1 s(-1 to 13.4×10(7 M(-1 s(-1, for rutin and morin, respectively, and the values measured for k(r, ranging from 2.8×10(5 M(-1 s(-1 to 65.7×10(5 M(-1 s(-1 for kaempferol and morin, respectively, being epicatechin and catechin chemically unreactive. These results indicate that all the studied flavonoids are good quenchers of singlet oxygen and could be valuable antioxidants in systems under oxidative stress, in particular if a flavonoid-rich diet was previously consumed. Analysis of the dependence of rate constant values with molecular structure in terms of global descriptors and condensed Fukui functions, resulting from electronic structure calculations, supports the formation of a charge transfer exciplex in all studied reactions. The fraction of exciplex giving reaction products evolves through a hydroperoxide and/or an endoperoxide intermediate produced by singlet oxygen attack on the double bond of the ring C of the flavonoid.
Experimental and Theoretical Studies of Wetting and Multilayer Adsorption
Moldover, M. R.; Schmidt, J. W.; Cahn, J. W.; Kayser, R. F.
1985-01-01
The recent work with partially miscible binary liquid mixtures has established that the structure of the liquid-vapor interface can undergo a first-order phase transition from incomplete to complete wetting of the vapor as the temperature is raised. A discontinuity in the change of interfacial tension as a function of temperature at the phase transition has been predicted to occur in many systems and to play an important role in the growth of uniform composites from alloy melts at monotectic points. These measurements are the first to establish the order of the transition. Studies of capillary rise in SF6 in a unique interferometer have led to the first measurements of the thickness of wetting layers (or equivalently, multilayer adsorbed films) on a solid surface near a liquid-vapor critical point. Instabilities in wetting layers were observed. A theory for the instabilities is being developed and will be checked by both static and dynamic optical experiments. The effect of gravity on the apparent thickness of interfaces (as measured by ellipsometry) is under study.
Experimental and theoretical study of delayed ettringite damage in concrete
Ramadan, Elsaid Osman
2000-12-01
An experimental study is conducted to investigate the effect of a range of parameters on concrete expansion and premature deterioration associated with delayed ettringite formation (DEF). These parameters were identified from a comprehensive literature review; they include concrete curing conditions and cement chemistry. Specifically, the study investigated the effect of potassium and magnesium contents as well as the effect of water and steam curing conditions on concrete damage associated with DEF. An accelerated test method for DEF was evaluated and modifications are suggested. Concrete specimens were prepared with varying amounts of potassium and magnesium and subjected to different curing conditions. To accelerate any potential expansion, a beat cycle was employed. The change in length of the specimens was monitored for the duration of the study. Specimens were analyzed using the scanning electron microscope, x-ray dispersive analysis, and x-ray diffraction to determine the mechanism responsible for deterioration. Computed tomography x-ray was also employed as a non-destructive method for examining the internal crack patterns associated with expansion. The expansion data is fitted using the Kohnogorov-Avrami-Johenson-Mehl (KAJM) equation. This theory makes it possible to identify individual expansion processes and to identify the contribution of different expansion mechanisms. All concretes showed expansion following the beat cycle. Subjecting concrete to the heat cycle has a primary role in accelerating expansion. The age at which concrete is subjected to the beat cycle as well as the sample dimensions have a profound effect on the resulting expansion. The use of the concrete prisms as suggested in the modified test method offers a better alternative to cores suggested by Duggan. Increasing the potassium content has a deleterious effect on concrete expansion and premature deterioration and is also associated with dramatic reduction in compressive strength
Theoretical study of the crossover into hydrodynamic regime in graphene
Ho, Derek; Yudhistira, Indra; Hu, Ben Yu-Kuang; Adam, Shaffique
Experiments on graphene have recently succeeded in entering the hydrodynamic regime, as demonstrated by successful observations of strong violation of Wiedemann-Franz law, the Gurzhi effect and electronic Poiseuille flow. It is known that electronic systems enter the hydrodynamic regime when electron-electron scattering dominates over electron-impurity and electron-phonon scattering. However, a quantitative study of this transition from the Fermi liquid to hydrodynamic regime is still lacking. In view of this, we quantitatively analyze the electron-electron, electron-impurity and electron-phonon scattering rates as a function of temperature, charge doping and disorder (charge puddle) strength. This yields a quantitative understanding of the onset of hydrodynamic electronic behavior in graphene samples. This work is supported by the National Research Foundation of Singapore under its Fellowship program (NRF-NRFF2012-01) and by the Singapore Ministry of Education and Yale-NUS College through Grant No. R-607-265-01312.
Exergy performance of different space heating systems: A theoretical study
DEFF Research Database (Denmark)
Kazanci, Ongun Berk; Shukuya, Masanori; Olesen, Bjarne W.
2016-01-01
, the effects of floor covering resistance on the whole system performance were studied using two heat sources; a natural gas fired condensing boiler and an air-source heat pump. The heating systems were also compared in terms of auxiliary exergy use for pumps and fans. The low temperature floor heating system...... performed better than other systems in terms of exergy demand. The use of boiler as a heat source for a low-exergy floor heating system creates a mismatch in the exergy supply and demand. Although an air-source heat pump could be a better heat source, this depends on the origin of the electricity supplied...... the performance of the floor heating and the whole system. The exergy input to auxiliary components plays a significant role in the overall exergy performance of systems, and its effects become even more significant for low temperature heating systems....
Theoretical study of short pile effect in tunnel excavation
Tian, Xiao-yan; Liu, Jing; Gao, Xiao-mei; Li, Yuan
2017-09-01
The Misaki Sato Go ideal elastoplastic model is adopted and the two stage analysis theory is used to study the effect of tunnel excavation on short pile effect in this paper. In the first stage, the free field vertical displacement of the soil at the corresponding pile location is obtained by using empirical formula. In the second stage, the displacement is applied to the corresponding pile location. The equilibrium condition of micro physical differential equation settlement of piles. Then through logical deduction and the boundary condition expressions of the settlement calculation, obtain the pile side friction resistance and axial force of the week. Finally, an engineering example is used to analyze the influence of the change of main parameters on their effects.
Theoretical study on interactions between lignocellulose components and ionic liquids
Wang, J.; Zhuang, W. C.; Shi, X. Q.; Cao, W. L.
2017-09-01
Interactions between lignocellulose and ionic liquids have been studied by designed lignocellulose components models, and their complexes with 1-butyl-3-methylimidazolium chloride. All the structures were optimized by DFT methods and hydrogen bonds within lignocelluloses components, and their complexes with 1-butyl-3-methylimidazolium chloride were investigated by AIM calculations. Our calculated results demonstrate that when dissolved in ionic liquids, the stable intermolecular hydrogen bonds and weak π-stacking interactions between ionic liquids and lignocelluloses components reduce the energy of complex systems, which are advantageous for lignocelluloses components dissolution in ionic liquids. Moreover, there are deformation accrued for both lignocelluloses components and ionic liquids, which may be a prerequisite for lignocelluloses components dissolution in ionic liquids.
Theoretical study of solar light reflectance from vertical snow surfaces
Directory of Open Access Journals (Sweden)
O. V. Nikolaeva
2013-04-01
Full Text Available The influence of horizontal and vertical inhomogeneity of snow surfaces on solar light reflectance is studied using the radiative transfer theory (RTT. We compared 1-D RTT and 2-D RTT and found that large errors are produced if the 1-D RTT is used for the calculation of the snow reflection function (and, therefore, also in the retrievals of the snow grain radii in 2-D measurement geometries. Such 2-D geometries are common in the procedures for the determination of the effective snow grain radii using near-infrared photography and spectroscopy of vertical snow walls. In particular, we have considered three cases for the numerical calculations: (1 the case with no black film; (2 the case with a black film at the pit's bottom; (3 the case with a black film at the pit's bottom and also at one of the vertical snow walls.
Extremal quantum correlations: Experimental study with two-qubit states
Energy Technology Data Exchange (ETDEWEB)
Chiuri, A.; Mataloni, P. [Dipartimento di Fisica, Sapienza Universita di Roma, Piazzale Aldo Moro 5, I-00185 Roma (Italy); Istituto Nazionale di Ottica (INO-CNR), L.go E. Fermi 6, I-50125 Firenze (Italy); Vallone, G. [Dipartimento di Fisica, Sapienza Universita di Roma, Piazzale Aldo Moro 5, I-00185 Roma (Italy); Museo Storico della Fisica e Centro Studi e Ricerche Enrico Fermi, Via Panisperna 89/A, Compendio del Viminale, I-00184 Roma (Italy); Paternostro, M. [Centre for Theoretical Atomic, Molecular, and Optical Physics, School of Mathematics and Physics, Queen' s University, Belfast BT7 1NN (United Kingdom)
2011-08-15
We explore experimentally the space of two-qubit quantum-correlated mixed states, including frontier states as defined by the use of quantum discord and von Neumann entropy. Our experimental setup is flexible enough to allow for high-quality generation of a vast variety of states. We address quantitatively the relation between quantum discord and a recently suggested alternative measure of quantum correlations.
Transmission electron microscopy study of vertical quantum dots molecules grown by droplet epitaxy
Energy Technology Data Exchange (ETDEWEB)
Hernandez-Maldonado, D., E-mail: david.hernandez@uca.es [Departamento de Ciencia de los Materiales e I.M. y Q.I., Facultad de Ciencias, Universidad de Cadiz, Campus Rio San Pedro, s/n, 11510 Puerto Real, Cadiz (Spain); Herrera, M.; Sales, D.L. [Departamento de Ciencia de los Materiales e I.M. y Q.I., Facultad de Ciencias, Universidad de Cadiz, Campus Rio San Pedro, s/n, 11510 Puerto Real, Cadiz (Spain); Alonso-Gonzalez, P.; Gonzalez, Y.; Gonzalez, L. [Instituto de Microelectronica de Madrid (CNM-CSIC), Isaac Newton 8 (PTM), 28760 Tres Cantos, Madrid (Spain); Pizarro, J.; Galindo, P.L. [Departamento de Lenguajes y Sistemas Informaticos, CASEM, Universidad de Cadiz, Campus Rio San Pedro, s/n, 11510 Puerto Real, Cadiz (Spain); Molina, S.I. [Departamento de Ciencia de los Materiales e I.M. y Q.I., Facultad de Ciencias, Universidad de Cadiz, Campus Rio San Pedro, s/n, 11510 Puerto Real, Cadiz (Spain)
2010-07-01
The compositional distribution of InAs quantum dots grown by molecular beam epitaxy on GaAs capped InAs quantum dots has been studied in this work. Upper quantum dots are nucleated preferentially on top of the quantum dots underneath, which have been nucleated by droplet epitaxy. The growth process of these nanostructures, which are usually called as quantum dots molecules, has been explained. In order to understand this growth process, the analysis of the strain has been carried out from a 3D model of the nanostructure built from transmission electron microscopy images sensitive to the composition.
A theoretical and experimental study of a novel refrigerant compressor
Eames, I. W.
A refrigerant compressor concept was envisaged consisting of a small scale centrifugal compressor driven by a high frequency induction motor on a common shaft with an impeller supported in aerodynamic bearings. The combination of state-of-the-art compressor, bearing and motor technologies potentially provides refrigerator designers with improved system performance and better compressor reliability with significant reductions in weight and physical size at reduced capital and running costs. A detailed description of the prototype compressor unit is included. The concept is compared with conventional compressor systems, and key areas of research requiring detailed investigation are identified. The following are described and/or evaluated: (1) the results of a literature survey into performance of centrifugal compressors; (2) the electric motor; (3) an investigation into the design of the drive shaft and bearing assemblies; (4) external and internal sources of machine vibration; (5) the manufacture of the prototype compressor unit; (6) testing of the compressor unit; (7) development problems encountered during testing; and (8) a computer simulation study of the behavior of a refrigeration system incorporating the prototype compressor. Aspects of the manufacture considered include surface finishes, tolerancing, heat treatments, and balancing processes.
Theoretical Framework of the filmed Interview in Communication Studies
Directory of Open Access Journals (Sweden)
LEBTAHI Yannick
2016-07-01
Full Text Available In the Social Sciences today, there are a variety of ways to approach the various areas of investigation and a wide range of observational methods. Depending on academic background and research interests, researchers explore and emphasize certain approaches and categorizations at the expense of others in the implementation of their audiovisual investigations. These observations lead us to first question the definition of image in its connection to the object of research and its status and, secondly, to identify the diversity of current practices and uses. Indeed, the status of an image changes according to the media used and the contexts of reception. The circulation of images promotes exchange and connection between the various groups of actors. If we awkwardly accompany images, we risk unwittingly betraying their original meaning. Furthermore, there is the possibility of conflicts or unintended distortions linked to the activities of projection and identification. Our goal will be to propose a methodological framework and establish an initial model for all researchers in Communication Studies using the audiovisual method. Finally, the researcher accepts not only to properly conduct his research, but also to present an audiovisual project taking into account from the start advantages, constraints, issues of influence and scientific impact.
Theoretical study of bismuth-doped cadmium telluride
Menendez-Proupin, E.; Rios-Gonzalez, J. A.; Pena, J. L.
Cadmium telluride heavily doped with bismuth has been proposed as an absorber with an intermediate band for solar cells. Increase in the photocurrent has been shown recently, although the overall cell efficiency has not improved. In this work, we study the electronic structure and the formation energies of the defects associated to bismuth impurities. We have performed electronic structure calculations within generalized density functional theory, using the exchange-correlation functional HSE(w) , where the range-separation parameter w has been tuned to reproduce the CdTe bandgap. Improving upon previous reports, we have included the spin-orbit interaction, which modifies the structure of the valence band and the energy levels of bismuth. We have found that interstitial Bi (Bii) tends to occupy Cd vacancies, cadmium substitution (BiCd) creates single donor level, while tellurium substitution (BiTe) is a shallow single acceptor. We investigate the interaction between these point defects and how can they be combined to create a partially filled intermediate band. Supported by FONDECYT Grant 1130437, CONACYT-SENER SUSTENTABILIDAD ENERGETICA/project CeMIE-Sol PY-207450/25 and PY-207450/26. JARG acknowledges CONACYT fellowship for research visit. Powered@NLHPC (ECM-02).
Theoretical Study of the Rovibronic States of CaO
Khalil, H.; Le Quéré, F.; Brites, V.; Léonard, C.
2012-01-01
The spin-rovibronic energy levels of CaO, which result from the couplings of X1Σ +, a3Π, A'1Π, b3Σ +, and A1Σ + low-lying electronic states, are determined from wave packet time propagations and Prony analysis. The electronic potentials were taken from our previous study [Chem. Phys., 386, 50 (2011)]. The spin-orbit and L^ coupling functions were determined by CASSCF and MRCI calculations. The effects of spin-orbit coupling on vibrational levels were analyzed in the Ω = 0 +, 0 -, 1 coupling schemes. All spin-vibronic energy levels associated with the a3Π, A'1Π, b3Σ +, and A1Σ + states were determined up to 16 000 cm -1 above the electronic ground-state minimum. The results obtained from the spin-orbit coupling functions are in remarkable agreement with the experimental data extracted using a deperturbation procedure. The final energies calculated for J = 2 and J = 25 are used to compare the experimental observations concerning the X1Σ +- A1Σ + transition.
Theoretical study of the relativistic molecular rotational g-tensor
Energy Technology Data Exchange (ETDEWEB)
Aucar, I. Agustín, E-mail: agustin.aucar@conicet.gov.ar; Gomez, Sergio S., E-mail: ssgomez@exa.unne.edu.ar [Institute for Modeling and Technological Innovation, IMIT (CONICET-UNNE) and Faculty of Exact and Natural Sciences, Northeastern University of Argentina, Avenida Libertad 5400, W3404AAS Corrientes (Argentina); Giribet, Claudia G.; Ruiz de Azúa, Martín C. [Physics Department, Faculty of Exact and Natural Sciences, University of Buenos Aires and IFIBA CONICET, Ciudad Universitaria, Pab. I, 1428 Buenos Aires (Argentina)
2014-11-21
An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH{sup +} (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH{sup +} systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.
Theoretical study on the constricted flow phenomena in arteries
Sen, S.; Chakravarty, S.
2012-12-01
The present study is dealt with the constricted flow characteristics of blood in arteries by making use of an appropriate mathematical model. The constricted artery experiences the generated wall shear stress due to flow disturbances in the presence of constriction. The disturbed flow in the stenosed arterial segment causes malfunction of the cardiovascular system leading to serious health problems in the form of heart attack and stroke. The flowing blood contained in the stenosed artery is considered to be non-Newtonian while the flow is treated to be two-dimensional. The present pursuit also accounts for the motion of the arterial wall and its effect on local fluid mechanics. The flow analysis applies the time-dependent, two-dimensional incompressible nonlinear Navier-Stokes equations for non-Newtonian fluid representing blood. An extensive quantitative analysis presented at the end of the paper based on large scale numerical computations of the quantities of major physiological significance enables one to estimate the constricted flow characteristics in the arterial system under consideration which deviates significantly from that of normal physiological flow conditions.
Quantum Optics with Quantum Dots in Photonic Nanowires
DEFF Research Database (Denmark)
Gérard, J. M.; Claudon, J.; Bleuse, J.
2012-01-01
We review recent experimental and theoretical results, which highlight the strong interest of the photonic wire geometry for solid-state quantum optics and quantum optoelectronic devices.......We review recent experimental and theoretical results, which highlight the strong interest of the photonic wire geometry for solid-state quantum optics and quantum optoelectronic devices....
Theoretical and computational studies in protein folding, design, and function
Morrissey, Michael Patrick
2000-10-01
In this work, simplified statistical models are used to understand an array of processes related to protein folding and design. In Part I, lattice models are utilized to test several theories about the statistical properties of protein-like systems. In Part II, sequence analysis and all-atom simulations are used to advance a novel theory for the behavior of a particular protein. Part I is divided into five chapters. In Chapter 2, a method of sequence design for model proteins, based on statistical mechanical first-principles, is developed. The cumulant design method uses a mean-field approximation to expand the free energy of a sequence in temperature. The method successfully designs sequences which fold to a target lattice structure at a specific temperature, a feat which was not possible using previous design methods. The next three chapters are computational studies of the double mutant cycle, which has been used experimentally to predict intra-protein interactions. Complete structure prediction is demonstrated for a model system using exhaustive, and also sub-exhaustive, double mutants. Nonadditivity of enthalpy, rather than of free energy, is proposed and demonstrated to be a superior marker for inter-residue contact. Next, a new double mutant protocol, called exchange mutation, is introduced. Although simple statistical arguments predict exchange mutation to be a more accurate contact predictor than standard mutant cycles, this hypothesis was not upheld in lattice simulations. Reasons for this inconsistency will be discussed. Finally, a multi-chain folding algorithm is introduced. Known as LINKS, this algorithm was developed to test a method of structure prediction which utilizes chain-break mutants. While structure prediction was not successful, LINKS should nevertheless be a useful tool for the study of protein-protein and protein-ligand interactions. The last chapter of Part I utilizes the lattice to explore the differences between standard folding, from
Theoretical Study of Amplitude Modulation Application during Radio Frequency Electrocoagulation
Directory of Open Access Journals (Sweden)
V. A. Karpuhin
2015-01-01
Full Text Available This article concerns the investigation results of influence of the amplitude-modulated acting signal parameters on the thermoelectric characteristics of biological tissues for a specified geometry of the working electrode section during RF mono-polar electrocoagulation. The geometric model ‘electrode - a biological tissue’ was suggested to study the distribution of power and temperature fields in biological tissue during mono-polar coagulation. The model of biological tissue is represented as a cylinder and the needle electrode is an ellipsoid immersed in the biological tissue. The heat and quasi-electrostatics equations are used as a mathematical model. These equations are solved in Comsol Multiphysics environment.As a result, we have got the following findings: the technique of calculating parameters of the PAM acting signal which has a fixed carrier frequency for the needle electrode of a specified geometry and the immersion depth in biological tissues is suggested. Parameters of PAM signal are determined for this electrode geometry. These parameters provide a 60 ... 80°C heating range of biological tissues near the working part of the tool for different amplitudes of acting signal during RF coagulation. It has been found out that both the temperature and the relaxation frequency of biological tissue depend on exposure time for the needle electrode of a specified geometry and immersion depth of the working part of tool into biological tissue.It is shown that the relaxation frequency of the biological tissue, subjected to the radiofrequency pulses, linearly depends on its heating temperature and can be used as a numerical criterion for maintaining the specified temperature conditions. It is found that the relaxation frequency of the biological tissue depends on the contact area of the tool working part and biological tissues. To reduce this dependence it is necessary to provide automatic current control of the output action.
Theoretical and experimental studies on emissions from wood combustion
Energy Technology Data Exchange (ETDEWEB)
Skreiberg, Oeyvind
1997-12-31
This thesis discusses experiments on emissions from wood log combustion and single wood particle combustion, both caused by incomplete combustion and emissions of nitric and nitrous oxide, together with empirical and kinetic NO{sub x} modelling. Experiments were performed in three different wood stoves: a traditional stove, a staged air stove and a stove equipped with a catalytic afterburner. Ideally, biomass fuel does not give a net contribution to the greenhouse effect. However, incomplete combustion was found to result in significant greenhouse gas emissions. Empirical modelling showed the excess air ratio and the combustion chamber temperature to be the most important input variables controlling the total fuel-N to NO{sub x} conversion factor. As the result of an international round robin test of a wood stove equipped with a catalytic afterburner, particle emission measurements were found to be the best method to evaluate the environmental acceptability of the tested stove, since the particle emission level was least dependent of the national standards, test procedures and calculation procedures used. In batch single wood particle combustion experiments on an electrically heated small-scale fixed bed reactor the fuel-N to NO conversion factor varied between 0.11-0.86 depending on wood species and operating conditions. A parameter study and homogeneous kinetic modelling on a plug flow reactor showed that, depending on the combustion compliance in question, there is an optimum combination of primary excess air ratio, temperature and residence time that gives a maximum conversion of fuel-N to N{sub 2}. 70 refs., 100 figs., 26 tabs.
Theoretical studies in nuclear reactions and nuclear structure. Progress report
Energy Technology Data Exchange (ETDEWEB)
1992-05-01
Research in the Maryland Nuclear Theory Group focusses on problems in four basic areas of current relevance. Hadrons in nuclear matter; the structure of hadrons; relativistic nuclear physics and heavy ion dynamics and related processes. The section on hadrons in nuclear matter groups together research items which are aimed at exploring ways in which the properties of nucleons and the mesons which play a role in the nuclear force are modified in the nuclear medium. A very interesting result has been the finding that QCD sum rules supply a new insight into the decrease of the nucleon`s mass in the nuclear medium. The quark condensate, which characterizes spontaneous chiral symmetry breaking of the late QCD vacuum, decreases in nuclear matter and this is responsible for the decrease of the nucleon`s mass. The section on the structure of hadrons contains progress reports on our research aimed at understanding the structure of the nucleon. Widely different approaches are being studied, e.g., lattice gauge calculations, QCD sum rules, quark-meson models with confinement and other hedgehog models. A major goal of this type of research is to develop appropriate links between nuclear physics and QCD. The section on relativistic nuclear physics represents our continuing interest in developing an appropriate relativistic framework for nuclear dynamics. A Lorentz-invariant description of the nuclear force suggests a similar decrease of the nucleon`s mass in the nuclear medium as has been found from QCD sum rules. Work in progress extends previous successes in elastic scattering to inelastic scattering of protons by nuclei. The section on heavy ion dynamics and related processes reports on research into the e{sup +}e{sup {minus}} problem and heavy ion dynamics.
Theoretical studies in nuclear reactions and nuclear structure
Energy Technology Data Exchange (ETDEWEB)
1992-05-01
Research in the Maryland Nuclear Theory Group focusses on problems in four basic areas of current relevance. Hadrons in nuclear matter; the structure of hadrons; relativistic nuclear physics and heavy ion dynamics and related processes. The section on hadrons in nuclear matter groups together research items which are aimed at exploring ways in which the properties of nucleons and the mesons which play a role in the nuclear force are modified in the nuclear medium. A very interesting result has been the finding that QCD sum rules supply a new insight into the decrease of the nucleon's mass in the nuclear medium. The quark condensate, which characterizes spontaneous chiral symmetry breaking of the late QCD vacuum, decreases in nuclear matter and this is responsible for the decrease of the nucleon's mass. The section on the structure of hadrons contains progress reports on our research aimed at understanding the structure of the nucleon. Widely different approaches are being studied, e.g., lattice gauge calculations, QCD sum rules, quark-meson models with confinement and other hedgehog models. A major goal of this type of research is to develop appropriate links between nuclear physics and QCD. The section on relativistic nuclear physics represents our continuing interest in developing an appropriate relativistic framework for nuclear dynamics. A Lorentz-invariant description of the nuclear force suggests a similar decrease of the nucleon's mass in the nuclear medium as has been found from QCD sum rules. Work in progress extends previous successes in elastic scattering to inelastic scattering of protons by nuclei. The section on heavy ion dynamics and related processes reports on research into the e{sup +}e{sup {minus}} problem and heavy ion dynamics.
Theoretical study of ultraviolet induced photodissociation dynamics of sulfuric acid
Energy Technology Data Exchange (ETDEWEB)
Murakami, Tatsuhiro; Ohta, Ayumi; Suzuki, Tomoya; Ikeda, Kumiko [Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo 102-8554 (Japan); Danielache, Sebastian O. [Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo 102-8554 (Japan); Earth-Life Science Institute (ELSI), Tokyo Institute of Technology (Japan); Department of Environmental Science and Techonology, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, Yoohama 226-8502 (Japan); Nanbu, Shinkoh, E-mail: shinkoh.nanbu@sophia.ac.jp [Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo 102-8554 (Japan)
2015-05-01
Highlights: • Photodissociation dynamics of H{sub 2}SO{sub 4} at low-lying electronically excited states were investigated. • Photochemical processes were simulated by on-the-fly ab initio MD. • Sulfuric acid after the excitation to the S{sub 1} state dissociated to HSO{sub 4}(1{sup 2}A″) + H({sup 2}S). • Sulfuric acid after the excitation to the S{sub 2} state dissociated to HSO{sub 4}(2{sup 2}A″) + H({sup 2}S). • The energy region of the UV spectra where NMD fractionation may occur is predicted. - Abstract: Photodissociation dynamics of sulfuric acid after excitation to the first and second excited states (S{sub 1} and S{sub 2}) were studied by an on-the-fly ab initio molecular dynamics simulations based on the Zhu–Nakamura version of the trajectory surface hopping (ZN-TSH). Forces acting on the nuclear motion were computed on-the-fly by CASSCF method with Dunning’s augmented cc-pVDZ basis set. It was newly found that the parent molecule dissociated into two reaction-channels (i) HSO{sub 4}(1{sup 2}A″) + H({sup 2}S) by S{sub 1}-excitation, and (ii) HSO{sub 4}(2{sup 2}A″) + H({sup 2}S) by S{sub 2}-excitation. The direct dissociation dynamics yield products different from the SO{sub 2} + 2OH fragments often presented in the literature. Both channels result in the same product and differs only in the electronic state of the HSO{sub 4} fragment{sub .} The trajectories running on S{sub 2} do not hop with S{sub 0} and a nonadiabatic transition happens at the S{sub 2}–S{sub 1} conical intersection located at a longer OH bond-length than the S{sub 1}–S{sub 0} intersection producing an electronic excited state (2{sup 2}A″) of HSO{sub 4} product.
Centrifugation. A theoretical study of oxygen enrichment by centrifugation
Energy Technology Data Exchange (ETDEWEB)
Kierkegaard, P.; Raetz, E.
1998-12-01
In the present paper we first investigate what happens if we fill a cylinder with air, close it and rotate it. The results show that no matter which peripheral speed is used, it is not possible by means of the radial separation effect alone, to enrich the oxygen concentration from the previous 21% to more then 23.3%, which is of no practical value. In case of a too low enrichment in one centrifuge, the wanted material from this centrifuge can be used as an input for a second centrifuge and so on, in this way forming a cascade of centrifuges. Oxygen will be enriched in each step, until the desired concentration is reached. Cascading was the technology in the very beginning by enrichment plants for uraniumhexaflouride, used for atomic weapons and nuclear power plants. In this study we try to avoid cascading by aiming for higher separation factors. Therefore, we next investigate the possibilities of using a countercurrent centrifuge where in principle the enriched gas is subjected to several centrifugation in the same centrifuge. The calculations show, that in this way it is possible to produce nearly a 100% pure oxygen (polluted with some heavier molecules like argon) in one machine. Our third step was to calculate the amount of oxygen produced per hour. Using a countercurrent centrifuge of the Zippe type, 100 cm high and 20 cm in diameter, it is or will be possible in the near future to produce 17 g enriched air per hour enriched to 50% oxygen. That corresponds to processing 1 m{sup 3} atmospherical air in the period of approximately 24 hours. This is not very impressive. Our fourth step was to estimate the amount of power used for producing this amount of oxygen. A rough, but complicated, estimate shows that the power consumption at the production level will be about the double of the consumption used today. The overall conclusion is, that centrifugation as a production method for oxygen (or nitrogen) will not be competitive with the currently used method in the
A Theoretical and Experimental Study of DNA Self-assembly
Chandran, Harish
The control of matter and phenomena at the nanoscale is fast becoming one of the most important challenges of the 21st century with wide-ranging applications from energy and health care to computing and material science. Conventional top-down approaches to nanotechnology, having served us well for long, are reaching their inherent limitations. Meanwhile, bottom-up methods such as self-assembly are emerging as viable alternatives for nanoscale fabrication and manipulation. A particularly successful bottom up technique is DNA self-assembly where a set of carefully designed DNA strands form a nanoscale object as a consequence of specific, local interactions among the different components, without external direction. The final product of the self-assembly process might be a static nanostructure or a dynamic nanodevice that performs a specific function. Over the past two decades, DNA self-assembly has produced stunning nanoscale objects such as 2D and 3D lattices, polyhedra and addressable arbitrary shaped substrates, and a myriad of nanoscale devices such as molecular tweezers, computational circuits, biosensors and molecular assembly lines. In this dissertation we study multiple problems in the theory, simulations and experiments of DNA self-assembly. We extend the Turing-universal mathematical framework of self-assembly known as the Tile Assembly Model by incorporating randomization during the assembly process. This allows us to reduce the tile complexity of linear assemblies. We develop multiple techniques to build linear assemblies of expected length N using far fewer tile types than previously possible. We abstract the fundamental properties of DNA and develop a biochemical system, which we call meta-DNA, based entirely on strands of DNA as the only component molecule. We further develop various enzyme-free protocols to manipulate meta-DNA systems and provide strand level details along with abstract notations for these mechanisms. We simulate DNA circuits by
Quantum-like behavior without quantum physics I: Kinematics of neural-like systems
National Research Council Canada - National Science Library
Selesnick, S A; Rawling, J P; Piccinini, Gualtiero
2017-01-01
...., producing a vast literature. These studies are both empirical and theoretical, the tenets of the theory in question being mainly, and apparently inevitably, those of quantum physics itself, for lack of other arenas...
Vogel, Werner
2006-01-01
This is the third, revised and extended edition of the acknowledged "Lectures on Quantum Optics" by W. Vogel and D.-G. Welsch.It offers theoretical concepts of quantum optics, with special emphasis on current research trends. A unified concept of measurement-based nonclassicality and entanglement criteria and a unified approach to medium-assisted electromagnetic vacuum effects including Van der Waals and Casimir Forces are the main new topics that are included in the revised edition. The rigorous development of quantum optics in the context of quantum field theory and the attention to details makes the book valuable to graduate students as well as to researchers
Vieira, Pedro; DeWolfe, Oliver
2017-01-01
The program will consist of a pedagogical series of lectures and seminars. Lectures will be given over a four-week period, three or four lectures per day, Monday through Friday. The audience will be composed primarily of advanced theoretical graduate students. Experimentalists with a strong background in theory are also encouraged to apply. Some post-doctoral fellows will be admitted, but preference will be given to applicants who will not have received their Ph.D. before 2015. The minimum background needed to get full benefit of TASI is a knowledge of quantum field theory (including RGEs) and familiarity with the Standard Model. Some familiarity with SUSY and string theory would be helpful. We hope to provide some subsidy, but students will need partial support from other sources. Rooms, meals, and access to all facilities will be provided at reasonable rates in beautifully located dormitories at the University of Colorado.
An Experimental and Theoretical Study of Nitrogen-Broadened Acetylene Lines
Thibault, Franck; Martinez, Raul Z.; Bermejo, Dionisio; Ivanov, Sergey V.; Buzykin, Oleg G.; Ma, Qiancheng
2014-01-01
We present experimental nitrogen-broadening coefficients derived from Voigt profiles of isotropic Raman Q-lines measured in the 2 band of acetylene (C2H2) at 150 K and 298 K, and compare them to theoretical values obtained through calculations that were carried out specifically for this work. Namely, full classical calculations based on Gordon's approach, two kinds of semi-classical calculations based on Robert Bonamy method as well as full quantum dynamical calculations were performed. All the computations employed exactly the same ab initio potential energy surface for the C2H2N2 system which is, to our knowledge, the most realistic, accurate and up-to-date one. The resulting calculated collisional half-widths are in good agreement with the experimental ones only for the full classical and quantum dynamical methods. In addition, we have performed similar calculations for IR absorption lines and compared the results to bibliographic values. Results obtained with the full classical method are again in good agreement with the available room temperature experimental data. The quantum dynamical close-coupling calculations are too time consuming to provide a complete set of values and therefore have been performed only for the R(0) line of C2H2. The broadening coefficient obtained for this line at 173 K and 297 K also compares quite well with the available experimental data. The traditional Robert Bonamy semi-classical formalism, however, strongly overestimates the values of half-width for both Qand R-lines. The refined semi-classical Robert Bonamy method, first proposed for the calculations of pressure broadening coefficients of isotropic Raman lines, is also used for IR lines. By using this improved model that takes into account effects from line coupling, the calculated semi-classical widths are significantly reduced and closer to the measured ones.
Reeves, Kyle G.; Yao, Yi; Kanai, Yosuke
2016-09-01
Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, especially when commonly used density functional theory (DFT) methods might not be satisfactory. We present a theoretical study of martensitic phase transition energetics of a two-dimensional phosphorene by employing diffusion Monte Carlo (DMC) approach. The DMC calculation supports DFT prediction of having a rather diffusive barrier that is characterized by having two transition states, in addition to confirming that the so-called black and blue phases of phosphorene are essentially degenerate. At the same time, the DFT calculations do not provide the quantitative accuracy in describing the energy changes for the martensitic phase transition even when hybrid exchange-correlation functional is employed. We also discuss how mechanical strain influences the stabilities of the two phases of phosphorene.
Energy Technology Data Exchange (ETDEWEB)
Aytac, A. [Department of Physical Chemistry, Gazi University, Ankara (Turkey); Bilgic, S. [Department of Physical Chemistry, Ankara University (Turkey); Gece, G. [Department of Physical Chemistry, Bursa Technical University (Turkey); Ancin, N. [Department of Inorganic Chemistry, Ankara University (Turkey); Oeztas, S.G. [Department of Analytical Chemistry, Ankara University (Turkey)
2012-08-15
The inhibition efficiencies of two new synthesized Schiff bases have been investigated for aluminium in 0.5 M HCl solution using experimental and theoretical methods. Potentiodynamic polarization and EIS method were used to determine the inhibition efficiencies. From the experimental results it has been found that both compounds adsorb on the aluminium surface according to the Temkin adsorption isotherm. Quantum chemical calculations were further applied to reveal the adsorption structure and explain the experimental results. A good correlation between the quantum chemical parameters and the experimental inhibition efficiency has been found. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
An experimental and theoretical study of core-valence double ionisation of acetaldehyde (ethanal).
Zagorodskikh, S; Vapa, M; Vahtras, O; Zhaunerchyk, V; Mucke, M; Eland, J H D; Squibb, R J; Linusson, P; Jänkälä, K; Ågren, H; Feifel, R
2016-01-28
Core-valence double ionisation spectra of acetaldehyde (ethanal) are presented at photon energies above the carbon and oxygen 1s ionisation edges, measured by a versatile multi-electron coincidence spectroscopy technique. We use this molecule as a testbed for analyzing core-valence spectra by means of quantum chemical calculations of transition energies. These theoretical approaches range from two simple models, one based on orbital energies corrected by core valence interaction and one based on the equivalent core approximation, to a systematic series of quantum chemical electronic structure methods of increasing sophistication. The two simple models are found to provide a fast orbital interpretation of the spectra, in particular in the low energy parts, while the coverage of the full spectrum is best fulfilled by correlated models. CASPT2 is the most sophisticated model applied, but considering precision as well as computational costs, the single and double excitation configuration interaction model seems to provide the best option to analyze core-valence double hole spectra.
Transport Studies of Quantum Magnetism: Physics and Methods
Energy Technology Data Exchange (ETDEWEB)
Lee, Minhyea [Univ. of Colorado, Boulder, CO (United States)
2017-03-30
The main goal of this project was to understand novel ground states of spin systems probed by thermal and electrical transport measurements. They are well-suited to characterize the nature of low-energy excitations as unique property of the ground state. More specifically, it was aimed to study the transverse electrical conductivity in the presence of non-collinear and non-coplanar spin ordering and the effects of gauge field as well as novel spin excitations as a coherent heat transport channel in insulating quantum magnets. Most of works done during the grant period focused on these topics. As a natural extension of the project's initial goals, the scope was broadened to include transport studies on the spin systems with strong spin-orbit coupling. One particular focus was an exploration of systems with strong magnetic anisotropy combined with non-trivial spin configuration. Magnetic anisotropy is directly related to implement the non-collinear spin ordering to the existing common geometry of planar devices and thus poses a significant potential. Work in this direction includes the comparison of the topological Hall signal under hydrostatic pressure and chemical doping, as well as the angular dependence dependence of the non-collinear spin ordered phase and their evolution up on temperature and field strength. Another focus was centered around the experimental identification of spin-originated heat carrying excitation in quasi two dimensional honeycomb lattice, where Kitaev type of quantum spin liquid phase is expected to emerge. In fact, when its long range magnetic order is destroyed by the applied field, we discovered anomalously large enhancement of thermal conductivity, for which proximate Kitaev excitations in field-induced spin liquid state are responsible for. This work, combined with further investigations in materials in the similar class may help establish the experimental characterization of new quantum spin liquid and their unique low energy
Modelling and characterization of colliding-pulse mode-locked (CPM) quantum well lasers. [MPS1
DEFF Research Database (Denmark)
Bischoff, Svend; Brorson, S.D.; Franck, T.
1996-01-01
A theoretical and experimental study of passive colliding pulse mode-locked quantum well lasers is presented. The theoretical model for the gain dynamics is based on semi-classical density matrixequations. The gain dynamics are characterized exp......A theoretical and experimental study of passive colliding pulse mode-locked quantum well lasers is presented. The theoretical model for the gain dynamics is based on semi-classical density matrixequations. The gain dynamics are characterized exp...
Stefani, Christina; Tsaparlis, Georgios
2009-01-01
We investigated students' knowledge constructions of basic quantum chemistry concepts, namely atomic orbitals, the Schrodinger equation, molecular orbitals, hybridization, and chemical bonding. Ausubel's theory of meaningful learning provided the theoretical framework and phenomenography the method of analysis. The semi-structured interview with…
Relativistic quantum mechanics an introduction to relativistic quantum fields
Maiani, Luciano
2016-01-01
Written by two of the world's leading experts on particle physics and the standard model - including an award-winning former Director General of CERN - this textbook provides a completely up-to-date account of relativistic quantum mechanics and quantum field theory. It describes the formal and phenomenological aspects of the standard model of particle physics, and is suitable for advanced undergraduate and graduate students studying both theoretical and experimental physics.
Theoretical Study on the Flow of Refilling Stage in a Safety Injection Tank
Energy Technology Data Exchange (ETDEWEB)
Park, Jun Sang [Halla Univ. Daejeon (Korea, Republic of)
2017-10-15
In this study, a theoretical analysis was performed to the flow of refilling stage in a safety injection tank, which is the core cooling system of nuclear power plant in an emergency. A theoretical model was proposed with a nonlinear governing equation defining on the flow of the refilling process of the coolant. Utilizing the Taylor-series expansion, the 1st - order approximation flow equation was obtained, along with its analytic solution of closed type, which could predict accurately the variations of free surface height and flow rate of the coolant. The availability of theoretical result was confirmed by comparing with previous experimental results.
A comprehensive theoretical and experimental study of coplanar waveguide shunt stubs
Dib, Nihad I.; Ponchak, George E.; Katehi, Linda P. B.
1993-01-01
A comprehensive theoretical and experimental study of straight and bent coplanar waveguide (CPW) shunt stubs is presented. In the theoretical analysis, the CPW is assumed to be inside a cavity, while, the experiments are performed on open structures. A hybrid technique was developed to analyze the CPW discontinuities which proved to be accurate since the theoretical and experimental results agree very well. The effect of the cavity resonances on the behavior of the stubs with and without air-bridges is investigated. In addition, the encountered radiation loss due to the discontinuities is evaluated experimentally.
Quantum information and coherence
Öhberg, Patrik
2014-01-01
This book offers an introduction to ten key topics in quantum information science and quantum coherent phenomena, aimed at graduate-student level. The chapters cover some of the most recent developments in this dynamic research field where theoretical and experimental physics, combined with computer science, provide a fascinating arena for groundbreaking new concepts in information processing. The book addresses both the theoretical and experimental aspects of the subject, and clearly demonstrates how progress in experimental techniques has stimulated a great deal of theoretical effort and vice versa. Experiments are shifting from simply preparing and measuring quantum states to controlling and manipulating them, and the book outlines how the first real applications, notably quantum key distribution for secure communication, are starting to emerge. The chapters cover quantum retrodiction, ultracold quantum gases in optical lattices, optomechanics, quantum algorithms, quantum key distribution, quantum cont...
An in-depth analysis of theoretical frameworks for the study of care coordination
Directory of Open Access Journals (Sweden)
Sabine Van Houdt
2013-06-01
Full Text Available Introduction: Complex chronic conditions often require long-term care from various healthcare professionals. Thus, maintaining quality care requires care coordination. Concepts for the study of care coordination require clarification to develop, study and evaluate coordination strategies. In 2007, the Agency for Healthcare Research and Quality defined care coordination and proposed five theoretical frameworks for exploring care coordination. This study aimed to update current theoretical frameworks and clarify key concepts related to care coordination. Methods: We performed a literature review to update existing theoretical frameworks. An in-depth analysis of these theoretical frameworks was conducted to formulate key concepts related to care coordination.Results: Our literature review found seven previously unidentified theoretical frameworks for studying care coordination. The in-depth analysis identified fourteen key concepts that the theoretical frameworks addressed. These were ‘external factors’, ‘structure’, ‘tasks characteristics’, ‘cultural factors’, ‘knowledge and technology’, ‘need for coordination’, ‘administrative operational processes’, ‘exchange of information’, ‘goals’, ‘roles’, ‘quality of relationship’, ‘patient outcome’, ‘team outcome’, and ‘(interorganizational outcome’.Conclusion: These 14 interrelated key concepts provide a base to develop or choose a framework for studying care coordination. The relational coordination theory and the multi-level framework are interesting as these are the most comprehensive.
Size dependent magnetic and optical properties in diamond shaped graphene quantum dots: A DFT study
Das, Ritwika; Dhar, Namrata; Bandyopadhyay, Arka; Jana, Debnarayan
2016-12-01
The magnetic and optical properties of diamond shaped graphene quantum dots (DSGQDs) have been investigated by varying their sizes with the help of density functional theory (DFT). The study of density of states (DOS) has revealed that the Fermi energy decreases with increase in sizes (number of carbon atoms). The intermediate structure with 30 carbon atoms shows the highest magnetic moment (8 μB, μB being the Bohr magneton). The shifting of optical transitions to higher energy in smallest DSGQD (16 carbon atoms) bears the signature of stronger quantum confinement. However, for the largest structure (48 carbon atoms) multiple broad peaks appear in case of parallel polarization and in this case electron energy loss spectra (EELS) peak (in the energy range 0-5 eV) is sharp in nature (compared to high energy peak). This may be attributed to π plasmon and the broad peak (in the range 10-16 eV) corresponds to π + σ plasmon. A detail calculation of the Raman spectra has indicated some prominent mode of vibrations which can be used to characterize these structures (with hydrogen terminated dangling bonds). We think that these theoretical observations can be utilized for novel device designs involving DSGQDs.
[Nursing practice based on theoretical models: a qualitative study of nurses' perception].
Amaducci, Giovanna; Iemmi, Marina; Prandi, Marzia; Saffioti, Angelina; Carpanoni, Marika; Mecugni, Daniela
2013-01-01
Many faculty argue that theory and theorizing are closely related to the clinical practice, that the disciplinary knowledge grows, more relevantly, from the specific care context in which it takes place and, moreover, that knowledge does not proceed only by the application of general principles of the grand theories to specific cases. Every nurse, in fact, have a mental model, of what may or may not be aware, that motivate and substantiate every action and choice of career. The study describes what the nursing theoretical model is; the mental model and the tacit knowledge underlying it. It identifies the explicit theoretical model of the professional group that rapresents nursing partecipants, aspects of continuity with the theoretical model proposed by this degree course in Nursing.. Methods Four focus groups were made which were attended by a total of 22 nurses, rapresentatives of almost every Unit of Reggio Emilia Hospital's. We argue that the theoretical nursing model of each professional group is the result of tacit knowledge, which help to define the personal mental model, and the theoretical model, which explicitly underlying theoretical content learned applied consciously and reverted to / from nursing practice. Reasoning on the use of theory in practice has allowed us to give visibility to a theoretical model explicitly nursing authentically oriented to the needs of the person, in all its complexity in specific contexts.
Quantum coherence versus quantum uncertainty
Luo, Shunlong; Sun, Yuan
2017-08-01
The notion of measurement is of both foundational and instrumental significance in quantum mechanics, and coherence destroyed by measurements (decoherence) lies at the very heart of quantum to classical transition. Qualitative aspects of this spirit have been widely recognized and analyzed ever since the inception of quantum theory. However, axiomatic and quantitative investigations of coherence are attracting great interest only recently with several figures of merit for coherence introduced [Baumgratz, Cramer, and Plenio, Phys. Rev. Lett. 113, 140401 (2014), 10.1103/PhysRevLett.113.140401]. While these resource theoretic approaches have many appealing and intuitive features, they rely crucially on various notions of incoherent operations which are sophisticated, subtle, and not uniquely defined, as have been critically assessed [Chitambar and Gour, Phys. Rev. Lett. 117, 030401 (2016), 10.1103/PhysRevLett.117.030401]. In this paper, we elaborate on the idea that coherence and quantum uncertainty are dual viewpoints of the same quantum substrate, and address coherence quantification by identifying coherence of a state (with respect to a measurement) with quantum uncertainty of a measurement (with respect to a state). Consequently, coherence measures may be set into correspondence with measures of quantum uncertainty. In particular, we take average quantum Fisher information as a measure of quantum uncertainty, and introduce the corresponding measure of coherence, which is demonstrated to exhibit desirable properties. Implications for interpreting quantum purity as maximal coherence, and quantum discord as minimal coherence, are illustrated.
Gilbert, Gerald; Hamrick, Michael
2013-01-01
This book provides a detailed account of the theory and practice of quantum cryptography. Suitable as the basis for a course in the subject at the graduate level, it crosses the disciplines of physics, mathematics, computer science and engineering. The theoretical and experimental aspects of the subject are derived from first principles, and attention is devoted to the practical development of realistic quantum communications systems. The book also includes a comprehensive analysis of practical quantum cryptography systems implemented in actual physical environments via either free-space or fiber-optic cable quantum channels. This book will be a valuable resource for graduate students, as well as professional scientists and engineers, who desire an introduction to the field that will enable them to undertake research in quantum cryptography. It will also be a useful reference for researchers who are already active in the field, and for academic faculty members who are teaching courses in quantum information s...
A time-dependent quantum dynamical study of the H + HBr reaction.
Fu, Bina; Zhang, Dong H
2007-09-27
Time-dependent wave packet calculations were carried out to study the exchange and abstraction processes in the title reaction on the Kurosaki-Takayanagi potential energy surface (Kurosaki, Y.; Takayanagi, T. J. Chem. Phys. 2003, 119, 7838). Total reaction probabilities and integral cross sections were calculated for the reactant HBr initially in the ground state, first rotationally excited state, and first vibrationally excited state for both the exchange and abstraction reactions. At low collision energy, only the abstraction reaction occurs because of its low barrier height. Once the collision energy exceeds the barrier height of the exchange reaction, the exchange process quickly becomes the dominant process presumably due to its larger acceptance cone. It is found that initial vibrational excitation of HBr enhances both processes, while initial rotational excitation of HBr from j(0) = 0 to 1 has essentially no effect on both processes. For the abstraction reaction, the theoretical cross section at E(c) = 1.6 eV is 1.06 A(2), which is smaller than the experimental result of 3 +/- 1 A(2) by a factor of 2-3. On the other hand, the theoretical rate constant is larger than the experimental results by about a factor of 2 in the temperature region between 220 and 550 K. It is also found that the present quantum rate constant is larger than the TST result by a factor of 2 at 200 K. However, the agreement between the present quantum rate constant and the TST result improves as the temperature increases.
Theoretical study of the C-H bond dissociation energy of acetylene
Taylor, Peter R.; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.
1990-01-01
The authors present a theoretical study of the convergence of the C-H bond dissociation energy (D sub o) of acetylene with respect to both the one- and n-particle spaces. Their best estimate for D sub o of 130.1 plus or minus 1.0 kcal/mole is slightly below previous theoretical estimates, but substantially above the value determined using Stark anticrossing spectroscopy that is asserted to be an upper bound.
Directory of Open Access Journals (Sweden)
Ai Sian Ng
2017-07-01
Full Text Available The world decided in December 2015 to take actions to reduce global warming. To contribute toward this goal, this research examines possible policy levers for inclusion in the climate change ratification plan. A case study of the measures taken by the Republic of Singapore, a low-lying 719.2 km2 island without natural resources in Asia, is conducted. Being vulnerable to climate change impact and yet having to balance her people’s needs and economic progress with limited resources, the measures taken by this small country could offer policy insights for small states and states without access to alternative energy sources. This research analyzes the online policy documents posted by eleven organizations to answer the main research question of identifying policy levers as theoretical constructs to form a framework that can be used to study climate change policies. A qualitative data analysis software, QSR NVivo 10, is used to classify the proposed nodes developed by the researchers using a system perspective integrating the insights from the key international climate change frameworks with the theoretical concepts from the model of pro-environmental behavior. The findings can offer insights toward developing a new contextual influence framework, which can help strengthen policy development and outcome measurement.
Applications of Quantum Chemistry to the Study of Carbon Nanotubes
Jaffe, Richard L.
2005-01-01
For several years, scientists at NASA Ames have been studying the properties of carbon nanotubes using various experimental and computational methods. In this talk, I will compare different strategies for using quantum chemistry calculations to describe the electronic structure, deformation and chemical functionalization of single wall carbon nanotubes (SWNT) and the physisorption of small molecules on nanotube surfaces. The SWNT can be treated as an infinite (periodic) or finite length carbon cylinder or as a polycyclic aromatic hydrocarbon (PAH) molecule with an imposed curvature maintained by external constraints (as if it were cut out of the SWNT surface). Calculations are carried out using DFT and MP2 methods and a variety of atomic orbital basis sets from minimal (STO-3G) to valence triple zeta. The optimal approach is based on the particular SWNT property of interest. Examples to be discussed include: nanotube fluorination and other functionalization reactions; coating of nanotubes by water vapor and low-molecular weight organic molecules; and the nature of the interface between SWNT and liquids such as water and amines. In many cases, the quantum chemistry calculations are used to parameterize or validate force fields for molecular dynamics simulations. The results of these calculations have helped explain experimental data and contributed to the design of novel materials and sensors based on carbon nanotubes. Some of this research is described in the following papers:
Department of Theoretical Physics annual report 1993
Energy Technology Data Exchange (ETDEWEB)
NONE
1994-02-01
The research program of the Department of Theoretical Physics is presented. The program is formally grouped into four main subjects: (1) the role of Galilean relativity principle in classical and quantum mechanics; (2) dense and/or hot hadronic matter; (3) structure of hadrons studied in particle and nuclear interactions, and (4) analysis of inelastic lepton scattering on nucleons and atomic nuclei. (author).
Energy Technology Data Exchange (ETDEWEB)
Deretzis, I [Scuola Superiore, Universita di Catania, I-95123 Catania (Italy); Forte, G; Grassi, A [Dipartimento di Scienze Chimiche, Universita di Catania, I-95126 Catania (Italy); La Magna, A [CNR-IMM, I-95121 Catania (Italy); Piccitto, G; Pucci, R, E-mail: ioannis.deretzis@imm.cnr.i [Dipartimento di Fisica e Astronomia, Universita di Catania, I-95123 Catania (Italy)
2010-03-10
We implement a bottom-up multiscale approach for the modeling of defect localization in C{sub 6n}{sup 2}H{sub 6n} islands, i.e. graphene quantum dots with a hexagonal symmetry, by means of density functional and semiempirical approaches. Using the ab initio calculations as a reference, we recognize the theoretical framework under which semiempirical methods adequately describe the electronic structure of the studied systems and thereon proceed to the calculation of quantum transport within the nonequilibrium Green function formalism. The computational data reveal an impurity-like behavior of vacancies in these clusters and evidence the role of parameterization even within the same semiempirical context. In terms of conduction, failure to capture the proper chemical aspects in the presence of generic local alterations of the ideal atomic structure results in an improper description of the transport features. As an example, we show wavefunction localization phenomena induced by the presence of vacancies and discuss the importance of their modeling for the conduction characteristics of the studied structures.
Fomin, Vladimir M
2013-01-01
This book deals with a new class of materials, quantum rings. Innovative recent advances in experimental and theoretical physics of quantum rings are based on the most advanced state-of-the-art fabrication and characterization techniques as well as theoretical methods. The experimental efforts allow to obtain a new class of semiconductor quantum rings formed by capping self-organized quantum dots grown by molecular beam epitaxy. Novel optical and magnetic properties of quantum rings are associated with non-trivial topologies at the nanoscale. An adequate characterization of quantum rings is po
Synthesis and Theoretical Study of a New Type of Pentacyclic bis-Benzothiazolium Compound
Directory of Open Access Journals (Sweden)
Radovan Buffa
2002-07-01
Full Text Available The synthesis of a new type of pentacyclic benzothiazolium compound -6,13-dihydropyrazino[2,1-b:5,4-bÃ‚Â´]bis(1,3-benzothiazole-7,14-diiumdibromide (2, is reported. Compound 2 was prepared by dimerization of 2-(bromomethylbenzothiazole. Quantum chemical calculation studies have been carried out on the structures of possible isomers of 2, as well as the products of its deprotonation reactions.
Broadband Quantum Cryptography
Rogers, Daniel
2010-01-01
Quantum cryptography is a rapidly developing field that draws from a number of disciplines, from quantum optics to information theory to electrical engineering. By combining some fundamental quantum mechanical principles of single photons with various aspects of information theory, quantum cryptography represents a fundamental shift in the basis for security from numerical complexity to the fundamental physical nature of the communications channel. As such, it promises the holy grail of data security: theoretically unbreakable encryption. Of course, implementing quantum cryptography in real br
Ficek, Zbigniew
2016-01-01
The textbook introduces students to the main ideas of quantum physics and the basic mathematical methods and techniques used in the fields of advanced quantum physics, atomic physics, laser physics, nanotechnology, quantum chemistry, and theoretical mathematics. The textbook explains how microscopic objects (particles) behave in unusual ways, giving rise to what's called quantum effects. It contains a wide range of tutorial problems from simple confidence-builders to fairly challenging exercises that provide adequate understanding of the basic concepts of quantum physics.
The Study of Quantum Interference in Metallic Photonic Crystals Doped with Four-Level Quantum Dots
Directory of Open Access Journals (Sweden)
Hatef Ali
2010-01-01
Full Text Available Abstract In this work, the absorption coefficient of a metallic photonic crystal doped with nanoparticles has been obtained using numerical simulation techniques. The effects of quantum interference and the concentration of doped particles on the absorption coefficient of the system have been investigated. The nanoparticles have been considered as semiconductor quantum dots which behave as a four-level quantum system and are driven by a single coherent laser field. The results show that changing the position of the photonic band gap about the resonant energy of the two lower levels directly affects the decay rate, and the system can be switched between transparent and opaque states if the probe laser field is tuned to the resonance frequency. These results provide an application for metallic nanostructures in the fabrication of new optical switches and photonic devices.
Quantum emitters dynamically coupled to a quantum field
Energy Technology Data Exchange (ETDEWEB)
Acevedo, O. L.; Quiroga, L.; Rodríguez, F. J. [Departamento de Física, Universidad de los Andes, A.A. 4976, Bogotá (Colombia); Johnson, N. F. [Department of Physics, University of Miami, Coral Gables, Miami, FL 33124 (United States)
2013-12-04
We study theoretically the dynamical response of a set of solid-state quantum emitters arbitrarily coupled to a single-mode microcavity system. Ramping the matter-field coupling strength in round trips, we quantify the hysteresis or irreversible quantum dynamics. The matter-field system is modeled as a finite-size Dicke model which has previously been used to describe equilibrium (including quantum phase transition) properties of systems such as quantum dots in a microcavity. Here we extend this model to address non-equilibrium situations. Analyzing the system’s quantum fidelity, we find that the near-adiabatic regime exhibits the richest phenomena, with a strong asymmetry in the internal collective dynamics depending on which phase is chosen as the starting point. We also explore signatures of the crossing of the critical points on the radiation subsystem by monitoring its Wigner function; then, the subsystem can exhibit the emergence of non-classicality and complexity.
Toward a physical theory of quantum cognition.
Takahashi, Taiki
2014-01-01
Recently, mathematical models based on quantum formalism have been developed in cognitive science. The target articles in this special issue of Topics in Cognitive Science clearly illustrate how quantum theoretical formalism can account for various aspects of human judgment and decision making in a quantitatively and mathematically rigorous manner. In this commentary, we show how future studies in quantum cognition and decision making should be developed to establish theoretical foundations based on physical theory, by introducing Taketani's three-stage theory of the development of science. Also, implications for neuroeconomics (another rapidly evolving approach to human judgment and decision making) are discussed. Copyright © 2013 Cognitive Science Society, Inc.
Hasan, Md Arif
In this dissertation, we aim to analyze the strongly nonlinear dynamics of coupled ordered granular media and investigate interesting response regimes such as, passive wave redirection / redistribution and targeted energy transfer (TET). These studies are performed using numerical computations, analytical calculations, and experimental tests. In particular, we consider weakly coupled granular chains with or without on-site potentials, as well as two-dimensional granular networks with regularly placed intruders that act as effective coupling elements. Unlike previous studies of weakly coupled oscillatory chains, the dynamical systems considered herein incorporate both non-smooth effects due to possible separations between interacting neighboring beads (granules), as well as strongly nonlinear inter-particle Hertzian interactions. We show that these systems exhibit very rich and complex dynamics that, however, can be completely captured by our analytical approximations. For the case of weakly interacting granular networks, three independent mechanisms of efficient transport of energy from one chain to another are found. The first mechanism is a simple exchange of energy between the weakly interacting granular chains providing equi-partition of Nesterenko solitary waves through the chains. The second mechanism is a complete and recurrent exchange of energy (beating phenomenon) between the propagating breathers through the weakly coupled granular chains laying on a strong elastic foundation. The last mechanism is the most intriguing one and demonstrates targeted (irreversible) energy transfer between coupled granular chains due to appropriate stratification of their elastic foundations, in a macroscopic analogue of the well-known Landau-Zener Quantum effect in space. The aforementioned mechanisms of energy transfer and redirection in highly nonlinear granular chains are conceptually new and were presented for the first time. Analytical and computational studies of
Quantum Cryptography Beyond Quantum Key Distribution
Broadbent, A.; Schaffner, C
2015-01-01
textabstractQuantum cryptography is the art and science of exploiting quantum mechanical effects in order to perform cryptographic tasks. While the most well-known example of this discipline is quantum key distribution (QKD), there exist many other applications such as quantum money, randomness generation, secure two- and multi-party computation and delegated quantum computation. Quantum cryptography also studies the limitations and challenges resulting from quantum adversaries—including the ...
Batalhão, Tiago B; Souza, Alexandre M; Mazzola, Laura; Auccaise, Ruben; Sarthour, Roberto S; Oliveira, Ivan S; Goold, John; De Chiara, Gabriele; Paternostro, Mauro; Serra, Roberto M
2014-10-03
We report the experimental reconstruction of the nonequilibrium work probability distribution in a closed quantum system, and the study of the corresponding quantum fluctuation relations. The experiment uses a liquid-state nuclear magnetic resonance platform that offers full control on the preparation and dynamics of the system. Our endeavors enable the characterization of the out-of-equilibrium dynamics of a quantum spin from a finite-time thermodynamics viewpoint.
Study of the semi-theoretical relation of the hydraulic jump evolving ...
African Journals Online (AJOL)
This study has for objective to study the theoretical relation of the hydraulic jump by sill, evolving in an U-shaped channel, with a rough bed. Functional relations, in non-dimensional form, relating the jump characteristics, seeming the effect of the bed's roughness, are obtained. A comparative study with the hydraulic jump in ...
Validation of a Theoretical Model of Diagnostic Classroom Assessment: A Mixed Methods Study
Koh, Nancy
2012-01-01
The purpose of the study was to validate a theoretical model of diagnostic, formative classroom assessment called, "Proximal Assessment for Learner Diagnosis" (PALD). To achieve its purpose, the study employed a two-stage, mixed-methods design. The study utilized multiple data sources from 11 elementary level mathematics teachers who…
DEFF Research Database (Denmark)
Pedersen, Thomas Garm; Ramanujam, P.S.; Johansen, P.M.
1998-01-01
The microscopic properties of azobenzene chromophores are important for a correct description of optical storage systems based on photoinduced anisotropy in azobenzene polymers. A quantum model of these properties is presented and verified by comparison to experimental absorption spectra for trans...... and cis isomers of cyano methoxy azobenzene. In addition, the trans --> cis quantum efficiency is measured, and hence the combined experimental and theoretical work allows one to determine the essential molecular properties, including magnitude and anisotropy of the absorption cross section and various...
Yuan, Jie; Liu, Yun
This paper relates the quantum-mechanical equilibrium isotopic fractionation correction to the radiocarbon dating method by Eq. 9, and also shows the significant influence of temperature on the method. It is suggested that the correction is a function of the frequencies and temperature of a specific sample and these two variables can be evaluated theoretically by the ab initio quantum calculations and experimentally by analyzing the clumped-isotope ratios in it, respectively. This paper also suggests that the (14)C/(12)C ratio in the atmosphere in geological time can be calculated by Eq. 10.
Experimental bath engineering for quantitative studies of quantum control
CSIR Research Space (South Africa)
Soare, A
2014-04-01
Full Text Available We develop and demonstrate a technique to engineer universal unitary baths in quantum systems. Using the correspondence between unitary decoherence due to ambient environmental noise and errors in a control system for quantum bits, we show how a...
High-resolution photoluminescence studies of single semiconductor quantum dots
DEFF Research Database (Denmark)
Leosson, Kristjan; Østergaard, John Erland; Jensen, Jacob Riis
2000-01-01
Semiconductor quantum dots, especially those formed by self-organized growth, are considered a promising material system for future optical devices [1] and the optical properties of quantum dot ensembles have been investigated in detail over the past years. Recently, considerable interest has dev...
Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles
Directory of Open Access Journals (Sweden)
Hong Ju
2015-01-01
Full Text Available Quantum chemical calculations based on DFT method were performed on three nitrogen-bearing heterocyclic compounds used as corrosion inhibitors for the mild steel in acid media to determine the relationship between the molecular structure of inhibitors and inhibition efficiency. The structural parameters, such as energy and distribution of highest occupied molecular orbital (HOMO and lowest unoccupied molecular orbital (LUMO, the charge distribution of the studied inhibitors, the absolute electronegativity (χ values, and the fraction of electrons (ΔN transfer from inhibitors to mild steel were also calculated and correlated with inhibition efficiencies. The results showed that the inhibition efficiency of inhibitors increased with the increase in energy of HOMO and decrease in energy gap of frontier molecular orbital, and the areas containing N and O atoms are most possible sites for bonding the steel surface by donating electrons to the mild steel.
Energy Technology Data Exchange (ETDEWEB)
Regti, Abdelmajid [Equipe de Chimie Analytique & Environnement, Faculté Poly-disciplinaire, Université Cadi Ayyad, BP 4162, 46000 Safi (Morocco); Instituto de Ciencia Molecular/ICMol, Universidad de Valencia, C/. Catedrático José Beltrán, 2, 46980 Paterna, Valencia (Spain); Ayouchia, Hicham Ben El [Equipe de Chimie Moléculaire, Matériaux et Modélisation, Faculté Poly-disciplinaire, Université Cadi Ayyad, BP 4162, 46000 Safi (Morocco); Instituto de Ciencia Molecular/ICMol, Universidad de Valencia, C/. Catedrático José Beltrán, 2, 46980 Paterna, Valencia (Spain); Laamari, My Rachid [Equipe de Chimie Analytique & Environnement, Faculté Poly-disciplinaire, Université Cadi Ayyad, BP 4162, 46000 Safi (Morocco); Instituto de Ciencia Molecular/ICMol, Universidad de Valencia, C/. Catedrático José Beltrán, 2, 46980 Paterna, Valencia (Spain); Stiriba, Salah Eddine; Anane, Hafid [Equipe de Chimie Moléculaire, Matériaux et Modélisation, Faculté Poly-disciplinaire, Université Cadi Ayyad, BP 4162, 46000 Safi (Morocco); Instituto de Ciencia Molecular/ICMol, Universidad de Valencia, C/. Catedrático José Beltrán, 2, 46980 Paterna, Valencia (Spain); and others
2016-12-30
Highlights: • The adsorption efficiency increases with increasing pH, thus more negatively charged surface was available. • Monolayer adsorption and homogeneous adsorbent surface. • The experimental and theoretical data are in good agreement showing that MB has ability to accept electrons allowing more adsorption than BY28 dye. - Abstract: The adsorption of cationic dyes, Basic Yellow (BY28) and Methylene Blue (MB) on a new activated carbon from medlar species were studied in both single and binary system. Some experimental parameters, namely, pH, amount of adsorbent and contact time are studied. Quantum chemical results indicate that the adsorption efficiency was directly related to the dye electrophilicity power. Some theorical parameters were calculated and proved that MB is more electrophilic than BY28, than greatest interaction with surface sites. Kinetic study showed that the adsorption follows the pseudo-second-order model and Freundlich was the best model to describe the phenomenon in the single and binary system. According to the local reactivity results using Parr functions, the sulphur and nitrogen atoms will be the main adsorption sites.
Nonperturbative studies of quantum field theories on noncommutative spaces
Energy Technology Data Exchange (ETDEWEB)
Volkholz, J.
2007-11-16
This work deals with three quantum field theories on spaces with noncommuting position operators. Noncommutative models occur in the study of string theories and quantum gravity. They usually elude treatment beyond the perturbative level. Due to the technique of dimensional reduction, however, we are able to investigate these theories nonperturbatively. This entails translating the action functionals into a matrix language, which is suitable for numerical simulations. First we explore the {lambda}{phi}{sup 4} model on a noncommutative plane. We investigate the continuum limit at fixed noncommutativity, which is known as the double scaling limit. Here we focus especially on the fate of the striped phase, a phase peculiar to the noncommutative version of the regularized {lambda}{phi}{sup 4} model. We find no evidence for its existence in the double scaling limit. Next we examine the U(1) gauge theory on a four-dimensional spacetime, where two spatial directions are noncommutative. We examine the phase structure and find a new phase with a spontaneously broken translation symmetry. In addition we demonstrate the existence of a finite double scaling limit which confirms the renormalizability of the theory. Furthermore we investigate the dispersion relation of the photon. In the weak coupling phase our results are consistent with an infrared instability predicted by perturbation theory. If the translational symmetry is broken, however, we find a dispersion relation corresponding to a massless particle. Finally, we investigate a supersymmetric theory on the fuzzy sphere, which features scalar neutral bosons and Majorana fermions. The supersymmetry is exact in the limit of infinitely large matrices. We investigate the phase structure of the model and find three distinct phases. Summarizing, we study noncommutative field theories beyond perturbation theory. Moreover, we simulate a supersymmetric theory on the fuzzy sphere, which might provide an alternative to attempted
Synthesis of Luminescent Graphene Quantum Dots with High Quantum Yield and Their Toxicity Study.
Directory of Open Access Journals (Sweden)
Dan Jiang
Full Text Available High fluorescence quantum yield graphene quantum dots (GQDs have showed up as a new generation for bioimaging. In this work, luminescent GQDs were prepared by an ameliorative photo-Fenton reaction and a subsequent hydrothermal process using graphene oxide sheets as the precursor. The as-prepared GQDs were nanomaterials with size ranging from 2.3 to 6.4 nm and emitted intense green luminescence in water. The fluorescence quantum yield was as high as 24.6% (excited at 340 nm and the fluorescence was strongest at pH 7. Moreover, the influences of low-concentration (12.5, 25 μg/mL GQDs on the morphology, viability, membrane integrity, internal cellular reactive oxygen species level and mortality of HeLa cells were relatively weak, and the in vitro imaging demonstrated GQDs were mainly in the cytoplasm region. More strikingly, zebrafish embryos were co-cultured with GQDs for in vivo imaging, and the results of heart rate test showed the intake of small amounts of GQDs brought little harm to the cardiovascular of zebrafish. GQDs with high quantum yield and strong photoluminescence show good biocompatibility, thus they show good promising for cell imaging, biolabeling and other biomedical applications.
Synthesis of Luminescent Graphene Quantum Dots with High Quantum Yield and Their Toxicity Study
Jiang, Dan; Chen, Yunping; Li, Na; Li, Wen; Wang, Zhenguo; Zhu, Jingli; Zhang, Hong; Liu, Bin; Xu, Shan
2015-01-01
High fluorescence quantum yield graphene quantum dots (GQDs) have showed up as a new generation for bioimaging. In this work, luminescent GQDs were prepared by an ameliorative photo-Fenton reaction and a subsequent hydrothermal process using graphene oxide sheets as the precursor. The as-prepared GQDs were nanomaterials with size ranging from 2.3 to 6.4 nm and emitted intense green luminescence in water. The fluorescence quantum yield was as high as 24.6% (excited at 340 nm) and the fluorescence was strongest at pH 7. Moreover, the influences of low-concentration (12.5, 25 μg/mL) GQDs on the morphology, viability, membrane integrity, internal cellular reactive oxygen species level and mortality of HeLa cells were relatively weak, and the in vitro imaging demonstrated GQDs were mainly in the cytoplasm region. More strikingly, zebrafish embryos were co-cultured with GQDs for in vivo imaging, and the results of heart rate test showed the intake of small amounts of GQDs brought little harm to the cardiovascular of zebrafish. GQDs with high quantum yield and strong photoluminescence show good biocompatibility, thus they show good promising for cell imaging, biolabeling and other biomedical applications. PMID:26709828
Charge transport through single molecules, quantum dots and quantum wires.
Andergassen, S; Meden, V; Schoeller, H; Splettstoesser, J; Wegewijs, M R
2010-07-09
We review recent progress in the theoretical description of correlation and quantum fluctuation phenomena in charge transport through single molecules, quantum dots and quantum wires. Various physical phenomena are addressed, relating to cotunneling, pair-tunneling, adiabatic quantum pumping, charge and spin fluctuations, and inhomogeneous Luttinger liquids. We review theoretical many-body methods to treat correlation effects, quantum fluctuations, non-equilibrium physics, and the time evolution into the stationary state of complex nanoelectronic systems.
Fidelity susceptibility study of quantum long-range antiferromagnetic Ising chain
Sun, Gaoyong
2017-10-01
We study the fidelity susceptibility of a quantum antiferromagnetic Ising chain with a long-range power-law interaction 1 /rα using the large-scale density matrix renormalization group method. We find that the critical adiabatic dimension μ =2 and the critical exponent of the correlation length ν =1 for arbitrary α >0 , indicating all quantum phase transitions are second-order Ising transitions. In addition, we numerically determine the complete phase diagram for 0 work will shed light on the nature of phase transitions in the quantum long-range antiferromagnetic Ising chain from a quantum information perspective.
Sneck, Sami; Saarnio, Reetta; Isola, Arja; Boigu, Risto
2016-01-01
Medication administration is an important task of registered nurses. According to previous studies, nurses lack theoretical knowledge and drug calculation skills and knowledge-based mistakes do occur in clinical practice. Finnish health care organizations started to develop a systematic verification processes for medication competence at the end of the last decade. No studies have yet been made of nurses' theoretical knowledge and drug calculation skills according to these online exams. The aim of this study was to describe the medication competence of Finnish nurses according to theoretical and drug calculation exams. A descriptive correlation design was adopted. Participants and settings All nurses who participated in the online exam in three Finnish hospitals between 1.1.2009 and 31.05.2014 were selected to the study (n=2479). Quantitative methods like Pearson's chi-squared tests, analysis of variance (ANOVA) with post hoc Tukey tests and Pearson's correlation coefficient were used to test the existence of relationships between dependent and independent variables. The majority of nurses mastered the theoretical knowledge needed in medication administration, but 5% of the nurses struggled with passing the drug calculation exam. Theoretical knowledge and drug calculation skills were better in acute care units than in the other units and younger nurses achieved better results in both exams than their older colleagues. The differences found in this study were statistically significant, but not high. Nevertheless, even the tiniest deficiency in theoretical knowledge and drug calculation skills should be focused on. It is important to identify the nurses who struggle in the exams and to plan targeted educational interventions for supporting them. The next step is to study if verification of medication competence has an effect on patient safety. Copyright © 2015 Elsevier Ltd. All rights reserved.
Quantum-Theoretical Methods and Studies Relating to Properties of Materials
1989-12-19
entropies , and free energies (hence cquilibria) among the various conformers. Finally, since bromine is a heavier element than generally encountered in...mol for the gauche form. The entropies are 76.82 and 76.53 calI(mol K) respectively. Hence the contributions to the relative free energies are also...65 6 65 Cn C\\! 00 kn 0 l 9C; 66 6 66 6 d 05 U c--c>0oo cr- c c oc o r- r-0o o r- - r-- 0 0 r-mC4c qc nmC - q NC 1 1 1C3 ~ ~ 66 6;C ;6C ;C;666C cd 6 6 c
Theoretical Explanation for Success of Deep-Level-Learning Study Tours
Bergsteiner, Harald; Avery, Gayle C.
2008-01-01
Study tours can help internationalize curricula and prepare students for global workplaces. We examine benefits of tours providing deep-level learning experiences rather than industrial tourism using five main theoretical frameworks to highlight the diverse learning benefits associated with intensive study tours in particular. Relevant theoretical…
du Preez, Petro; Simmonds, Shan
2014-01-01
Theoretical ambiguities in curriculum studies result in conceptual mayhem. Accordingly, they hinder the development of the complicated conversation on curriculum as a verb. This article aims to contribute to reconceptualizing curriculum studies as a dynamic social practice that aspires to thinking and acting with intelligences and sensitivity so…
The generation of charge carriers in semi conductors – A theoretical study
CSIR Research Space (South Africa)
Kiarii, EM
2017-04-01
Full Text Available , vol. 678: 167-176 The generation of charge carriers in semi conductors – A theoretical study Kiarii EM Govender, Krishna K Ndungu PG Govender PG ABSTRACT: A systematic study of electronic and optical properties of titanium dioxide under...
García Blanco, Sonia Maria; Pollnau, Markus; Bozhevolnyi, Sergey I.
In this paper, a theoretical study of loss compensation in long-range dielectric loaded surface plasmon waveguides (LR-DLSPPs) is presented. Although extendable to other gain materials, rare-earth doped double tungstates are used as gain material in this work. Two different structures are studied
Theoretical modelling of semiconductor surfaces microscopic studies of electrons and photons
Srivastava, G P
1999-01-01
The state-of-the-art theoretical studies of ground state properties, electronic states and atomic vibrations for bulk semiconductors and their surfaces by the application of the pseudopotential method are discussed. Studies of bulk and surface phonon modes have been extended by the application of the phenomenological bond charge model. The coverage of the material, especially of the rapidly growing and technologically important topics of surface reconstruction and chemisorption, is up-to-date and beyond what is currently available in book form. Although theoretical in nature, the book provides
Theoretical studies on the new system of neutron flux measurement in the nuclear reactor
Wan Jun Sheng; Zhao Zhu Min; Chen Li Xin; Jing Chun Yuan; Wang Dao Hua
2002-01-01
The neutron measurement system based on the Nuclear Pumped Laser (NPL) techniques was explored in this work utilizing the relationship between the neutron flux and the NPL laser power. Following the studies on the mechanism of the NPL, the laser intrinsic efficiency and the energy deposition efficiency in the laser cell of this system were theoretically studied in detail. A laser pumping mechanism was proposed. The variation of sensitivity with working time and the response function on neutron flux was discussed. The feasibility of this neutron measurement system was demonstrated theoretically
Energy Technology Data Exchange (ETDEWEB)
Feng, Mingbao; Qu, Ruijuan; Wang, Chao; Wang, Liansheng; Wang, Zunyao, E-mail: wangzun315cn@163.com
2013-09-15
Highlights: •A combined experimental and theoretical approach was used for risk assessments of six BFRs in fish. •Oxidative stress biomarkers were measured for toxicity identification. •Toxicity order was proposed via the integrated biomarker response. •Theoretical calculations were performed to analyze the BFRs toxicity. -- Abstract: Decabromodiphenyl ether (BDE-209) and several non-polybrominated diphenyl ether (PBDE) brominated flame retardants (BFRs), such as tetrabromobisphenol A (TBBPA), hexabromocyclododecane (HBCD), decabromodiphenyl ethane (DBDPE), hexabromobenzene (HBB) and pentabromotoluene (PBT), are persistent halogenated contaminants ubiquitously detected in aquatic systems. However, data on comparative toxicological effects of these BFRs are lacking for fish. In this study, a combined experimental and theoretical approach was used to compare and analyze the effects of these BFRs on biochemical biomarkers in liver of Carassius auratus injected intraperitoneally with different doses (10 and 100 mg/kg) for 7, 14 and 30 days. Oxidative stress was evoked evidently for the prolonged exposure, represented by the significantly altered indices (superoxide dismutase, catalase, glutathione peroxidase, reduced glutathione, and malondialdehyde). The integrated biomarker response (IBR) index ranked biotoxicity as: PBT > HBB > HBCD > TBBPA > BDE-209 > DBDPE. Quantum chemical calculations (electronic parameters, frontier molecular orbitals, and Wiberg bond order) were performed for theoretical analysis. Notably, some descriptors were correlated with the toxicity order, probably implying the existence of a potential structure–activity relationship when more BFRs were included. Besides, theoretical calculations also provided some valuable information regarding the molecular characteristics and metabolic pathways of these current-use BFRs, which may facilitate the understanding on their environmental behavior and fate. Overall, this study adopted a combined
Directory of Open Access Journals (Sweden)
Renyer Alves Costa
2016-01-01
Full Text Available A detailed structural analysis and spectral behavior of the glucoalkaloid strictosidine, a precursor of all monoterpene indole alkaloids, are discussed. The experimental NMR, FTIR, and UV results were compared to the theoretical DFT spectra calculated by Becke using the three-parameter Lee-Yang-Parr (B3LYP function with 6-31G(d and 6-311++G(2d,p basis sets. The theoretical geometry optimization data were compared with the X-ray data for precursors and similar structures in the associated literature. The similarity between the theoretical and experimental coupling constants values made it possible to affirm the values of dihedral angles and their configuration, reinforcing findings from previous stereochemical studies. Theoretical UV analysis agreed well with the measured experimental data, with bands assigned. Calculated HOMO/LUMO gaps show low excitation energy for strictosidine, justifying its stability and reaction kinetics. The molecular electrostatic potential map shows opposite potentials regions that form hydrogen bonds that stabilize the dimeric form, which were confirmed by excellent agreement of the dimeric form theoretical wavenumbers with the experimental IR spectrum. ESI-MS/MS data revealed patterns for the fragmentation of the protonated strictosidine molecule outlined by an NBO study.
Quantum computational supremacy
Harrow, Aram W.; Montanaro, Ashley
2017-09-01
The field of quantum algorithms aims to find ways to speed up the solution of computational problems by using a quantum computer. A key milestone in this field will be when a universal quantum computer performs a computational task that is beyond the capability of any classical computer, an event known as quantum supremacy. This would be easier to achieve experimentally than full-scale quantum computing, but involves new theoretical challenges. Here we present the leading proposals to achieve quantum supremacy, and discuss how we can reliably compare the power of a classical computer to the power of a quantum computer.
EFFICIENCY OF ISO 9001 IN PORTUGAL: A QUALITATIVE STUDY FROM A HOLISTIC THEORETICAL PERSPECTIVE
Directory of Open Access Journals (Sweden)
Alcina Dias
2013-03-01
Full Text Available The purpose of this paper is to analy se the efficiency of ISO 9001 from a holistic theoretical approach where the Contingency theory, the Institutional theory and the Resources-Based View are integrated. The study was carried out in companies of different sectors of activity in Portugal, based on a qualitative methodology (interviews. The fact of the interviews having been undertaken under an ISO 9001 structure made it easier for companies to grasp the issues under investigation. An ISO 9001 characterisation was carried out on a theoretical framework approach and findings point out efficiency gains and revealed that the absence of ISO 9001 would work as a competitive disadvantage. The contribution of this research aims to reinforce the state of art as concerns the theoretical scope of analysis of these issues enriched by the case study achievement.
Theoretical and experimental study of passive spatiotemporal shaping of picosecond laser pulses
Directory of Open Access Journals (Sweden)
A. K. Sharma
2009-03-01
Full Text Available We report the results of theoretical and experimental studies on passive spatiotemporal shaping of cw mode-locked picosecond laser pulses for driving the photocathode of a high-brightness, high-current energy recovery linear accelerator. The temporal pulse shape is modified using birefringent crystals, while a refractive optical system is used to generate a flattop spatial beam profile. An optical transport system is designed and implemented to deliver the flattop pulse onto a photocathode sited 9 m away from the shapers. The alignment tolerances on the beam shaper and the temporal pulse stacker have been studied both theoretically and experimentally. The experimental results agree well with theoretical simulations.
Lin, Yu-Ping; Kao, Ying-Jer; Chen, Pochung; Lin, Yu-Cheng
2017-08-01
The antiferromagnetic Ising chain in both transverse and longitudinal magnetic fields is one of the paradigmatic models of a quantum phase transition. The antiferromagnetic system exhibits a zero-temperature critical line separating an antiferromagnetic phase and a paramagnetic phase; the critical line connects an integrable quantum critical point at zero longitudinal field and a classical first-order transition point at zero transverse field. Using a strong-disorder renormalization group method formulated as a tree tensor network, we study the zero-temperature phase of the quantum Ising chain with bond randomness. We introduce a new matrix product operator representation of high-order moments, which provides an efficient and accurate tool for determining quantum phase transitions via the Binder cumulant of the order parameter. Our results demonstrate an infinite-randomness quantum critical point in zero longitudinal field accompanied by pronounced quantum Griffiths singularities, arising from rare ordered regions with anomalously slow fluctuations inside the paramagnetic phase. The strong Griffiths effects are signaled by a large dynamical exponent z >1 , which characterizes a power-law density of low-energy states of the localized rare regions and becomes infinite at the quantum critical point. Upon application of a longitudinal field, the quantum phase transition between the paramagnetic phase and the antiferromagnetic phase is completely destroyed. Furthermore, quantum Griffiths effects are suppressed, showing z <1 , when the dynamics of the rare regions is hampered by the longitudinal field.
Kiefer, Claus
2012-01-01
The search for a quantum theory of the gravitational field is one of the great open problems in theoretical physics. This book presents a self-contained discussion of the concepts, methods and applications that can be expected in such a theory. The two main approaches to its construction - the direct quantisation of Einstein's general theory of relativity and string theory - are covered. Whereas the first attempts to construct a viable theory for the gravitational field alone, string theory assumes that a quantum theory of gravity will be achieved only through a unification of all the interactions. However, both employ the general method of quantization of constrained systems, which is described together with illustrative examples relevant for quantum gravity. There is a detailed presentation of the main approaches employed in quantum general relativity: path-integral quantization, the background-field method and canonical quantum gravity in the metric, connection and loop formulations. The discussion of stri...
Theoretical studies of combustion dynamics. Final progress report, August 1, 1986--July 31, 1997
Energy Technology Data Exchange (ETDEWEB)
Bowman, J.M.
1998-03-01
The authors completed a number of projects during this period of time. This resulted in fifty nine publications, which are listed below. The major thrusts of this research are the development and application of quantum methods to the study of fundamental chemical processes of importance in gas-phase combustion. Broadly speaking the work falls into two categories. One is the development and application of reduced dimensionality theories of chemical reactions, and the other into studies of radical-radical reactions that proceed mainly via complex formation. The various projects in these two areas and their intersection are reviewed.
Alquaity, Awad B. S.
2015-05-15
Unimolecular dissociation of 1,3,5-trioxane was investigated experimentally and theoretically over a wide range of conditions. Experiments were performed behind reflected shock waves over the temperature range of 775-1082 K and pressures near 900 Torr using a high-repetition rate time of flight mass spectrometer (TOF-MS) coupled to a shock tube (ST). Reaction products were identified directly, and it was found that formaldehyde is the sole product of 1,3,5-trioxane dissociation. Reaction rate coefficients were extracted by the best fit to the experimentally measured concentration-time histories. Additionally, high-level quantum chemical and RRKM calculations were employed to study the falloff behavior of 1,3,5-trioxane dissociation. Molecular geometries and frequencies of all species were obtained at the B3LYP/cc-pVTZ, MP2/cc-pVTZ, and MP2/aug-cc-pVDZ levels of theory, whereas the single-point energies of the stationary points were calculated using coupled cluster with single and double excitations including the perturbative treatment of triple excitation (CCSD(T)) level of theory. It was found that the dissociation occurs via a concerted mechanism requiring an energy barrier of 48.3 kcal/mol to be overcome. The new experimental data and theoretical calculations serve as a validation and extension of kinetic data published earlier by other groups. Calculated values for the pressure limiting rate coefficient can be expressed as log10 k∞ (s-1) = [15.84 - (49.54 (kcal/mol)/2.3RT)] (500-1400 K). © 2015 American Chemical Society.
Experimental Study of Optimal Measurements for Quantum State Tomography
Sosa-Martinez, H.; Lysne, N. K.; Baldwin, C. H.; Kalev, A.; Deutsch, I. H.; Jessen, P. S.
2017-10-01
Quantum tomography is a critically important tool to evaluate quantum hardware, making it essential to develop optimized measurement strategies that are both accurate and efficient. We compare a variety of strategies using nearly pure test states. Those that are informationally complete for all states are found to be accurate and reliable even in the presence of errors in the measurements themselves, while those designed to be complete only for pure states are far more efficient but highly sensitive to such errors. Our results highlight the unavoidable trade-offs inherent in quantum tomography.
Computer studies of multiple-quantum spin dynamics
Energy Technology Data Exchange (ETDEWEB)
Murdoch, J.B.
1982-11-01
The excitation and detection of multiple-quantum (MQ) transitions in Fourier transform NMR spectroscopy is an interesting problem in the quantum mechanical dynamics of spin systems as well as an important new technique for investigation of molecular structure. In particular, multiple-quantum spectroscopy can be used to simplify overly complex spectra or to separate the various interactions between a nucleus and its environment. The emphasis of this work is on computer simulation of spin-system evolution to better relate theory and experiment.
Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.
2017-10-01
A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.
[Efficacy analysis and theoretical study on Chinese herbal properties of Açaí (Euterpe oleracea)].
Zhang, Jian-jun; Chen, Shao-hong; Zhu, Ying-li; Wang, Chun; Wang, Jing-xia; Wang, Lin-yuan; Gao, Xue-min
2015-06-01
Açaí (Euterpe oleracea) emerged as a source of herb has a long history in South America, which was approved by the Ministry of Health used in China and it has been introduced planting in Guangdong and Taiwan. This article summarized applied history of Açaí and its present status in China. Did theoretical study on the Chinese herbal properties of Açaí based on the Chinese traditional philosophical culture to analysis the function and symptom preliminary, combining with used for medical recordation, chemical component, biological activity. It is aiming at establishing the theoretical foundation for the application under the guidance of TCM theory.
Theoretical study of band alignment in nano-porous ZnO interacting with substituted Phthalocyanines
Wahnón Benarroch, Perla; Palacios Clemente, Pablo
2011-01-01
The aim of this work is the theoretical study of the band alignment between the two components of a hybrid organic-inorganic solar-cell. The working organic molecules are metal tetra-sulphonated phthalocyanines (M-Pc) and the inorganic material is nano-porous ZnO growth in the 001 direction. The theoretical calculations are being made using the density functional theory (DFT) using a GGA functional with the SIESTA code, which projects electron wave functions and density onto a real space grid...
Akcasu, A. Ziya; Bahar, I.; Erman, B.; Feng, Y.; Han, C. C.
1992-10-01
Dissolution (mixing or melting) of inhomogeneities formed during spinodal decomposition in binary polymer mixtures is studied both experimentally and theoretically. The details of the dissolution experiment with time-resolved light scattering on polystyrene/poly(vinylmethylether) are presented. The theoretical approach differs from that of Langer, Bar-on, and Miller in the way the fluctuations are treated in the nonlinear theory, and in the details of the calculations arising from the chain connectivity (polymer effect). The effect of mode coupling arising from nonlinearity on the relaxation rate is discussed. It is found both experimentally and theoretically that the wave number corresponding to peak intensity decreases in time asymptotically following a t-0.5 power law.
Kannan, P. P.; Karthick, N. K.; Mahendraprabu, A.; Shanmugam, R.; Elangovan, A.; Arivazhagan, G.
2017-07-01
FTIR spectra of neat acetonitrile (AN), dimethyl sulphoxide (DMSO) and their binary solutions at various mole fractions have been recorded at room temperature. Theoretical calculations have also been carried out on acetonitrile (monomer, dimer), dimethyl sulphoxide (monomer, dimer) and AN - DMSO complex molecules. 1:2 (AN:DMSO) and 2:1 complexation through the red shifting (AN) C - H ⋯ O = S(DMSO) and blue shifting (DMSO) C - H ⋯ N ≡ C(AN) hydrogen bonds has been identified. The experimental and theoretical studies favour the presence of both the monomer and dimer in liquid AN, but only closed dimers in DMSO. The dipole-dipole interactions existed in AN and DMSO dimers disappear in the complex molecules. Partial π bond between S and O atoms, and three lone pair of electrons on oxygen atom of DMSO have been noticed theoretically.
Approximate Quantum Adders with Genetic Algorithms: An IBM Quantum Experience
Directory of Open Access Journals (Sweden)
Li Rui
2017-07-01
Full Text Available It has been proven that quantum adders are forbidden by the laws of quantum mechanics. We analyze theoretical proposals for the implementation of approximate quantum adders and optimize them by means of genetic algorithms, improving previous protocols in terms of efficiency and fidelity. Furthermore, we experimentally realize a suitable approximate quantum adder with the cloud quantum computing facilities provided by IBM Quantum Experience. The development of approximate quantum adders enhances the toolbox of quantum information protocols, paving the way for novel applications in quantum technologies.
Approximate Quantum Adders with Genetic Algorithms: An IBM Quantum Experience
Li, Rui; Alvarez-Rodriguez, Unai; Lamata, Lucas; Solano, Enrique
2017-07-01
It has been proven that quantum adders are forbidden by the laws of quantum mechanics. We analyze theoretical proposals for the implementation of approximate quantum adders and optimize them by means of genetic algorithms, improving previous protocols in terms of efficiency and fidelity. Furthermore, we experimentally realize a suitable approximate quantum adder with the cloud quantum computing facilities provided by IBM Quantum Experience. The development of approximate quantum adders enhances the toolbox of quantum information protocols, paving the way for novel applications in quantum technologies.
Sloot, E.M.; Sloot, E.M.; Kruyt, Nicolaas P.
1996-01-01
A theoretical and experimental study was made of the conveying speed with which granular materials are transported by vibratory conveyors. The basic assumption made is that the layer of granular material can be considered as a point mass. The theory incorporates rest, slide, and flight phases of the
DEFF Research Database (Denmark)
Nekoei, A.-R.; Vakili, M.; Hakimi-Tabar, M.
2014-01-01
There are some discrepancies in both the vibrational assignments and in the metal-ligand (M-L) bond strengths predicted in the previous studies on the copper (II) chelated complex of dibenzoylmethane, Cu(dbm)2. Also, there is a lack of theoretical structure, Raman spectrum and full vibrational as...
Mumcu, Hayal Yavuz
2016-01-01
The purpose of this theoretical study is to explore the relationships between the concepts of using mathematics in the daily life, mathematical applications, mathematical modelling, and mathematical literacy. As these concepts are generally taken as independent concepts in the related literature, they are confused with each other and it becomes…
Theoretical Study of Dipolar Relaxation of Coupled Nuclear Spins at Variable Magnetic Field
Pravdivtsev, A.N.; Ivanov, K.L.; Kaptein, R.|info:eu-repo/dai/nl/074334603; Yurkovskaya, A.V.
2013-01-01
A theoretical study was made of magnetic field-dependent dipolar relaxation in two- and three-spin systems. The results for the nuclear magnetic relaxation dispersion (NMRD) curves were compared with those for the simpler model of fluctuating local fields. For both models it was found that at low
Theoretical study of two-element array of equilateral triangular patch ...
Indian Academy of Sciences (India)
The radiation characteristics of a two-element array of equilateral triangular patch microstrip antenna on a ferrite substrate are studied theoretically by considering the presence of bias magnetic field in the direction of propagation of electromagnetic waves. It is found that the natural modes of propagation in the direction of ...
L. van Reemst (Lisa)
2016-01-01
markdownabstractEmergency responders are often sent to the front line and are often confronted with aggression and violence in interaction with citizens. According to previous studies, some professionals experience more workplace violence than others. In this article, the theoretical framework to
L. van Reemst (Lisa)
2016-01-01
textabstractEmergency responders are often sent to the front line and are often confronted with aggression and violence in inter- action with citizens. According to previous studies, some professionals experience more workplace violence than others. In this article, the theoretical framework to
[Habermas and Paulo Freire: theoretical referrals for the study on communication in nursing].
Larocca, Liliana Muller; Mazza, Verônica de Azevedo
2003-08-01
The present work has the objective of introducing the ideas of Jürgen Habermas and Paulo Freire about the dialogue as a fundamental human phenomenon, data on their trajectories of life, ideological approaches when locating the human being through history and their relevance as theoretical referrals for the study on communication in the process of the nurse's work.
Yu, Zhang-Yu; Liu, Tao; Wang, Xue-Liang
2014-12-01
The interaction between adrenaline (Ad) and dibenzo-18-crown-6 (DB18C6) was studied by cyclic voltammetry, nuclear magnetic resonance spectroscopy, and the theoretical calculations, respectively. The results show that DB18C6 will affect the electron transfer properties of Ad. DB18C6 can form stable supramolecular complexes with Ad through ion-dipole and hydrogen bond interactions.
Theoretical and experimental study of high-Q resonant modes in terahertz optical systems
Jellema, Willem; Withington, S.; Trappe, Neil; Murphy, J. A.; Wild, Wolfgang
2004-01-01
The existence of multiple reflections in terahertz optical system causes numerous problems in applications ranging from astronomical to medical instrumentation. We have performed a detailed theoretical study, using waveguide and free-space modal matching, of the high-Q modes that appear on THz
Evangelista, Fabrizio; Carravetta, Vincenzo; Stefani, Giovanni; Jansik, Branislav; Alagia, Michele; Stranges, Stefano; Ruocco, Alessandro
2007-01-01
An experimental and theoretical study of the electronic structure of copper phthalocyanine (CuPc) molecule is presented. We performed x-ray photoemission spectroscopy (XPS) and photoabsorption [x-ray absorption near-edge structure (XANES)] gas phase experiments and we compared the results with
Substituent effif ects on hydrogen bonding in Watson-Crick base pairs. A theoretical study
Fonseca Guerra, C.; van der Wijst, T.; Bickelhaupt, F.M.
2005-01-01
We have theoretically analyzed Watson-Crick AT and GC base pairs in which purine C8 and/or pyrimidine C6 positions carry a substituent X = H, F, Cl or Br, using the generalized gradient approximation (GGA) of density functional theory at BP86/TZ2P. The purpose is to study the effects on structure
Experimental and theoretical NMR study of 4-(1-pyrrolidinyl)piperidine
African Journals Online (AJOL)
4-pypp) have been studied experimentally and theoretically using nuclear magnetic resonance (NMR) spectroscopy. 1H, 13C, 15N, DEPT, COSY and HETCOR NMR spectra of 4-pypp (C9H18N2) have been reported. Solvent effects on ...
Energy Technology Data Exchange (ETDEWEB)
Martín-Ramos, Pablo [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain); Silva, Pedro S. Pereira, E-mail: psidonio@pollux.fis.uc.pt [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Chamorro-Posada, Pedro [Higher Technical School of Telecommunications Engineering, Universidad de Valladolid, Campus Miguel Delibes, Paseo Belén 15, 47011 Valladolid (Spain); Silva, Manuela Ramos [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Milne, Bruce F. [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Donostia International Physics Centre, Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Nogueira, Fernando [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Martín-Gil, Jesús [Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain)
2015-06-15
A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac){sub 3}(bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase. - Highlights: • Synthesis and structure of a new erbium(III) β-diketonate complex. • TDDFT used for the first time to calculate the optical absorption spectrum. • Complex show strong near-infrared luminescence at 1.53 µm due to antenna effect.
Directory of Open Access Journals (Sweden)
La Magna Antonino
2011-01-01
Full Text Available Abstract Understanding the roles of disorder and metal/graphene interface on the electronic and transport properties of graphene-based systems is crucial for a consistent analysis of the data deriving from experimental measurements. The present work is devoted to the detailed study of graphene nanoribbon systems by means of self-consistent quantum transport calculations. The computational formalism is based on a coupled Schrödinger/Poisson approach that respects both chemistry and electrostatics, applied to pure/defected graphene nanoribbons (ideally or end-contacted by various fcc metals. We theoretically characterize the formation of metal-graphene junctions as well as the effects of backscattering due to the presence of vacancies and impurities. Our results evidence that disorder can infer significant alterations on the conduction process, giving rise to mobility gaps in the conductance distribution. Moreover, we show the importance of metal-graphene coupling that gives rise to doping-related phenomena and a degradation of conductance quantization characteristics.
Gholivand, M B; Peyman, H; Gholivand, Kh; Roshanfekr, H; Taherpour, A A; Yaghobi, R
2017-07-01
Fluorescence spectroscopy, UV-visible absorption spectroscopy, circular dichroism (CD) spectroscopy, viscometry, cyclic voltammetry (CV), and differential pulse voltammetry (DPV) were applied to investigate the competitive interaction of DNA with two aromatic α-aminobisphosphonates and neutral red dye (NR, intercalator) and Hoechst (Ho, groove binder) as spectroscopic probes, in a Tris-hydrogen chloride buffer solution (pH 7.4). The principal component analysis (PCA) was applied to determine the number of chemical components presented in complexation equilibrium of DNA with the aromatic α-aminobisphosphonates (B1 and B2). The spectroscopic and voltammetric studies showed that the groove binding mode of interaction is predominant in the solution containing DNA and α-aminobisphosphonates. Furthermore, the results indicated that α-aminobisphosphonate with the lengthy N-alkyl chains had a stronger interaction. The PCA and theoretical quantum mechanical and molecular mechanic methods were also utilized to determine the structure of DNA with the two α-aminobisphosphonates (B1 and B2).
Escorihuela, Jorge; Das, Anita; Looijen, Wilhelmus J E; van Delft, Floris L; Aquino, Adelia J A; Lischka, Hans; Zuilhof, Han
2018-01-05
Stimulated by its success in both bioconjugation and surface modification, we studied the strain-promoted oxidation-controlled cycloalkyne-1,2-quinone cycloaddition (SPOCQ) in three ways. First, the second-order rate constants and activation parameters (ΔH⧧) were determined of various cyclooctynes reacting with 4-tert-butyl-1,2-quinone in a SPOCQ reaction, yielding values for ΔH⧧ of 4.5, 7.3, and 12.1 kcal/mol, for bicyclo[6.1.0]non-4-yne (BCN), cyclooctyne (OCT), and dibenzoazacyclooctyne (DIBAC), respectively. Second, their reaction paths were investigated in detail by a range of quantum mechanical calculations. Single-configuration theoretical methods, like various DFT and a range of MP2-based methods, typically overestimate this barrier by 3-8 kcal/mol (after inclusion of zero-point energy, thermal, and solvation corrections), whereas MP2 itself underestimates the barrier significantly. Only dispersion-corrected DFT methods like B97D (yielding 4.9, 6.4, and 12.1 kcal/mol for these three reactions) and high-level CCSD(T) and multireference multiconfiguration AQCC ab initio approaches (both yielding 8.2 kcal/mol for BCN) give good approximations of experimental data. Finally, the multireference methods show that the radical character in the TS is rather small, thus rationalizing the use of single-reference methods like B97D and SCS-MP2 as intrinsically valid approaches.
USI/Chemplex/Quantum Chemical Co. Outfall Study, 1987
US Fish and Wildlife Service, Department of the Interior — Sediment samples collected in 1987 from the Quantum Chemical Corporation outfall on the Upper Mississippi River detected 14 polycyclic aromatic hydrocarbons (PAH's)....
Modeling on the size dependent properties of InP quantum dots: a hybrid functional study.
Cho, Eunseog; Jang, Hyosook; Lee, Junho; Jang, Eunjoo
2013-05-31
Theoretical calculations based on density functional theory were performed to provide better understanding of the size dependent electronic properties of InP quantum dots (QDs). Using a hybrid functional approach, we suggest a reliable analytical equation to describe the change of energy band gap as a function of size. Synthesizing colloidal InP QDs with 2-4 nm diameter and measuring their optical properties was also carried out. It was found that the theoretical band gaps showed a linear dependence on the inverse size of QDs and gave energy band gaps almost identical to the experimental values.
Carneiro, Agnaldo Silva; Lameira, Jerônimo; Alves, Cláudio Nahum
2011-10-01
The glyceraldehyde-3-phosphate dehydrogenase enzyme (GAPDH) is an important biological target for the development of new chemotherapeutic agents against Chagas disease. In this Letter, the inhibition mechanism of GAPDH involving iodoacetate (IAA) inhibitor was studied using the hybrid quantum mechanical/molecular mechanical (QM/MM) approach and molecular dynamic simulations. Analysis of the potential energy surface and potential of mean force show that the covalent attachment of IAA inhibitor to the active site of the enzyme occurs as a concerted process. In addition, the energy terms decomposition shows that NAD+ plays an important role in stabilization of the reagents and transition state.
Temperature dependence of electron mobility in N-type organic molecular crystals: Theoretical study
Lin, Lili; Fan, Jianzhong; Jiang, Supu; Wang, Zhongjie; Wang, Chuan-Kui
2017-11-01
The temperature dependence of electron mobility in three Fx-TCNQ molecular crystals is studied. The electron mobility calculated based on Marcus charge transfer rate for all three molecules increases, as the temperature becomes high. Nevertheless, the electron mobility calculated based on quantum charge transfer rate shows opposite temperature dependence and indicates bandlike transport mechanism. Similar intrinsic transport properties are obtained for three systems. The different temperature dependence for Fx-TCNQ molecules detected should be induced by different transfer paths or external factors. Our investigation could help one better understand experimental results and provide intuitive view on the transfer mechanism in molecular crystals.
Quantum effects in the understanding of consciousness.
Hameroff, Stuart R; Craddock, Travis J A; Tuszynski, Jack A
2014-06-01
This paper presents a historical perspective on the development and application of quantum physics methodology beyond physics, especially in biology and in the area of consciousness studies. Quantum physics provides a conceptual framework for the structural aspects of biological systems and processes via quantum chemistry. In recent years individual biological phenomena such as photosynthesis and bird navigation have been experimentally and theoretically analyzed using quantum methods building conceptual foundations for quantum biology. Since consciousness is attributed to human (and possibly animal) mind, quantum underpinnings of cognitive processes are a logical extension. Several proposals, especially the Orch OR hypothesis, have been put forth in an effort to introduce a scientific basis to the theory of consciousness. At the center of these approaches are microtubules as the substrate on which conscious processes in terms of quantum coherence and entanglement can be built. Additionally, Quantum Metabolism, quantum processes in ion channels and quantum effects in sensory stimulation are discussed in this connection. We discuss the challenges and merits related to quantum consciousness approaches as well as their potential extensions.
Theoretical Molecular Biophysics
Scherer, Philipp
2010-01-01
"Theoretical Molecular Biophysics" is an advanced study book for students, shortly before or after completing undergraduate studies, in physics, chemistry or biology. It provides the tools for an understanding of elementary processes in biology, such as photosynthesis on a molecular level. A basic knowledge in mechanics, electrostatics, quantum theory and statistical physics is desirable. The reader will be exposed to basic concepts in modern biophysics such as entropic forces, phase separation, potentials of mean force, proton and electron transfer, heterogeneous reactions coherent and incoherent energy transfer as well as molecular motors. Basic concepts such as phase transitions of biopolymers, electrostatics, protonation equilibria, ion transport, radiationless transitions as well as energy- and electron transfer are discussed within the frame of simple models.
van Wyk, Pieter; Tajima, Hiroyuki; Inotani, Daisuke; Ohnishi, Akira; Ohashi, Yoji
2018-01-01
We propose a theoretical idea to use an ultracold Fermi gas as a quantum simulator for the study of the low-density region of a neutron-star interior. Our idea is different from the standard quantum simulator that heads for perfect replication of another system, such as the Hubbard model discussed in high-Tc cuprates. Instead, we use the similarity between two systems and theoretically make up for the difference between them. That is, (1) we first show that the strong-coupling theory developed by Nozières and Schmitt-Rink (NSR) can quantitatively explain the recent experiment on the equation of state (EoS) in a 6Li superfluid Fermi gas in the BCS (Bardeen-Cooper-Schrieffer) unitary limit far below the superfluid phase-transition temperature Tc. This region is considered to be very similar to the low-density region (crust regime) of a neutron star (where a nearly unitary s -wave neutron superfluid is expected). (2) We then theoretically compensate the difference that, while the effective range reff is negligibly small in a superfluid 6Li Fermi gas, it cannot be ignored (reff=2.7 fm) in a neutron star, by extending the NSR theory to include effects of reff. The calculated EoS when reff=2.7 fm is shown to agree well with the previous neutron-star EoS in the low-density region predicted in nuclear physics. Our idea indicates that an ultracold atomic gas may more flexibly be used as a quantum simulator for the study of other complicated quantum many-body systems, when we use not only the experimental high tunability, but also the recent theoretical development in this field. Since it is difficult to directly observe a neutron-star interior, our idea would provide a useful approach to the exploration for this mysterious astronomical object.
Energy Technology Data Exchange (ETDEWEB)
Anas, M. M.; Othman, A. P.; Gopir, G. [School of Applied Physics, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600, Bangi, Selangor (Malaysia)
2014-09-03
Density functional theory (DFT), as a first-principle approach has successfully been implemented to study nanoscale material. Here, DFT by numerical basis-set was used to study the quantum confinement effect as well as electronic properties of silicon quantum dots (Si-QDs) in ground state condition. Selection of quantum dot models were studied intensively before choosing the right structure for simulation. Next, the computational result were used to examine and deduce the electronic properties and its density of state (DOS) for 14 spherical Si-QDs ranging in size up to ∼ 2 nm in diameter. The energy gap was also deduced from the HOMO-LUMO results. The atomistic model of each silicon QDs was constructed by repeating its crystal unit cell of face-centered cubic (FCC) structure, and reconstructed until the spherical shape obtained. The core structure shows tetrahedral (T{sub d}) symmetry structure. It was found that the model need to be passivated, and hence it was noticed that the confinement effect was more pronounced. The model was optimized using Quasi-Newton method for each size of Si-QDs to get relaxed structure before it was simulated. In this model the exchange-correlation potential (V{sub xc}) of the electrons was treated by Local Density Approximation (LDA) functional and Perdew-Zunger (PZ) functional.
Theoretical study of functionalized single-walled carbon nanotube (5, 5 with Mitoxantrone drug
Directory of Open Access Journals (Sweden)
F. Shojaie
2016-04-01
Full Text Available Objective(s: First principles calculations were performed to study four multiple sclerosis drugs namely, Ampyra, Fingolimod, Mitoxantrone and Eliprodil in gas and liquid phases using Density Functional Theory (DFT. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for Ampyra, Fingolimod, Mitoxantrone and Eliprodil. Materials and Methods: All calculations were performed using DMol3 code which is based on DFT. The Double Numerical basis set with Polarization functions (DNP was used.Results: Mitoxantrone has highest HOMO energy, global softness, solvation energy and molecular mass and lowest LUMO energy, energy gap, global hardness and total energy in comparison to Ampyra, Fingolimod and Eliprodil in gas and solvent phases. Calculations were carried out to study the interaction of covalently binding Mitoxantrone to functionalized carbon nanotube. The Mitoxantrone local reactivity was studied through the Fukui indices in order to predict both the reactive centers and the possible sites of nucleophilic and electrophilic attacks. The Mitoxantrone binding energy is calculated to be 6.507 eV in gas phase and -9.943 eV in solvent phase that is a decrease in BE as the drug phase changes from gas to liquid.Conclusion: The simulation results show Mitoxantrone is quite a reactive drug. The quantum chemical parameters of pristine nanotube and f-SWNT-Mitoxantrone showed that reactivity of f-SWNT-Mitoxantrone increased in comparison to pristine nanotube in both phases.
Steffen, Matthias
Solving computational problems require resources such as time, memory, and space. In the classical model of computation, computational complexity theory has categorized problems according to how difficult it is to solve them as the problem size increases. Remarkably, a quantum computer could solve certain problems using fundamentally fewer resources compared to a conventional computer, and therefore has garnered significant attention. Yet because of the delicate nature of entangled quantum states, the construction of a quantum computer poses an enormous challenge for experimental and theoretical scientists across multi-disciplinary areas including physics, engineering, materials science, and mathematics. While the field of quantum computing still has a long way to grow before reaching full maturity, state-of-the-art experiments on the order of 10 qubits are beginning to reach a fascinating stage at which they can no longer be emulated using even the fastest supercomputer. This raises the hope that small quantum computer demonstrations could be capable of approximately simulating or solving problems that also have practical applications. In this talk I will review the concepts behind quantum computing, and focus on the status of superconducting qubits which includes steps towards quantum error correction and quantum simulations.
Directory of Open Access Journals (Sweden)
Petro du Preez
2014-06-01
Full Text Available Theoretical ambiguities in curriculum studies result in conceptual mayhem. Accordingly, they hinder the development of the complicated conversation on curriculum as a verb. This article aims to contribute to reconceptualizing curriculum studies as a dynamic social practice that aspires to thinking and acting with intelligences and sensitivity so as to understand oneself and others. It also raises awareness that equating all forms of research on curriculum with curriculum studies dilutes the scope of the conversation. This exploration asks two key questions: What is the nature of doctoral theses in the field of education's theoretical contributions to nuances of curriculum (curriculum, curriculum development, and curriculum studies? In what ways do these theses perpetuate or even add to current ambiguities in the discipline of curriculum studies? The exploration of these two questions draws on a critical meta-study of 511 theses completed in South African universities (2005-2012 conducted using a three level process. It appears that the main detractions of these theses are that some of them see curriculum studies as a dumping ground and others make no theoretical contribution to the discipline. The article concludes by suggesting ways which would encourage the intellectual advancement of curriculum studies through rigorous disciplinarity.
Basic Features of Quantum Physics Studied with Neutrons
Rauch, Helmut
2011-09-01
Neutrons are proper tools for testing quantum mechanics because they are massive, they couple to electromagnetic fields due to their magnetic moment and they are subject to all basic interactions, and they are sensitive to topological effects, as well Single particle interference phenomena can be observed with neutrons and the "entanglement of degrees of freedom", i.e. contextuality can be verified and used in further experiments. Entanglement of two photons, or atoms is a complementary situation to a double slit diffraction of a single photon, neutron or atom.. The 4π-symmetry of spinor wave functions, the spin-superposition law and many topological phenomena can be made visible, which shows interesting intrinsic features of quantum physics. Related experiments will be discussed. Deterministic and stochastic partial absorption experiments can be described by Bell-type inequalities. Recent neutron interferometry experiments based on post-selection methods renewed the discussion about quantum non-locality and the quantum measuring process. It has been shown that interference phenomena can be revived even when the overall interference pattern has lost its contrast. This indicates a persisting coupling in phase space even in cases of spatially separated Schrödinger cat-like situations. These states are extremely fragile and sensitive against any kind of fluctuations and other decoherence processes. More complete quantum experiments also show that a complete retrieval of quantum states behind an interaction volume becomes impossible in principle. Contextuality and Kochen-Specker theorem related experiments shed new light on interesting features of quantum physics.
Sarkar, Rudraditya; Mahapatra, S.
2017-11-01
Photodetachment spectroscopy of H2B7- and its deuterated isotopomer probing the energetically low-lying electronic states of the respective neutral cluster is theoretically investigated in this paper. The theoretical methodology is based on detailed quantum chemistry calculations of electronic state energies, construction of a vibronic coupling model in the diabatic electronic basis, and nuclear dynamics calculations from first principles using time-dependent and time-independent quantum mechanical methods. The theoretical model consists of five coupled electronic states and fifteen vibrational modes. Several reduced dimensional calculations are performed to identify the relevant vibrational modes contributing to the vibronic structure of electronic bands and the impact of non-adiabatic coupling on them. The low-energy part of the spectrum of both H2B7 and its deuterated analogue is assigned by examining the vibronic wavefunctions and the results are compared with the experimental findings. The nonadiabatic decay dynamics of the electronic excited states of the neutral clusters is examined at length.
Sloot, E.M.; Kruyt, Nicolaas P.
1996-01-01
A theoretical and experimental study was made of the conveying speed with which granular materials are transported by vibratory conveyors. The basic assumption made is that the layer of granular material can be considered as a point mass. The theory incorporates rest, slide, and flight phases of the material. Although the emphasis of this study is on the effect of the inclination (and declination) of the conveyor on the conveying speed, the effects of throw number, friction coefficient and vi...
Studying Scale-Up and Spread as Social Practice: Theoretical Introduction and Empirical Case Study.
Shaw, James; Shaw, Sara; Wherton, Joseph; Hughes, Gemma; Greenhalgh, Trisha
2017-07-07
Health and care technologies often succeed on a small scale but fail to achieve widespread use (scale-up) or become routine practice in other settings (spread). One reason for this is under-theorization of the process of scale-up and spread, for which a potentially fruitful theoretical approach is to consider the adoption and use of technologies as social practices. This study aimed to use an in-depth case study of assisted living to explore the feasibility and usefulness of a social practice approach to explaining the scale-up of an assisted-living technology across a local system of health and social care. This was an individual case study of the implementation of a Global Positioning System (GPS) "geo-fence" for a person living with dementia, nested in a much wider program of ethnographic research and organizational case study of technology implementation across health and social care (Studies in Co-creating Assisted Living Solutions [SCALS] in the United Kingdom). A layered sociological analysis included micro-level data on the index case, meso-level data on the organization, and macro-level data on the wider social, technological, economic, and political context. Data (interviews, ethnographic notes, and documents) were analyzed and synthesized using structuration theory. A social practice lens enabled the uptake of the GPS technology to be studied in the context of what human actors found salient, meaningful, ethical, legal, materially possible, and professionally or culturally appropriate in particular social situations. Data extracts were used to illustrate three exemplar findings. First, professional practice is (and probably always will be) oriented not to "implementing technologies" but to providing excellent, ethical care to sick and vulnerable individuals. Second, in order to "work," health and care technologies rely heavily on human relationships and situated knowledge. Third, such technologies do not just need to be adopted by individuals; they need