CERN Document Server

A novel algebraic topology approach to supersymmetry (SUSY) and symmetry breaking in quantum field and quantum gravity theories is presented with a view to developing a wide range of physical applications. These include: controlled nuclear fusion and other nuclear reaction studies in quantum chromodynamics, nonlinear physics at high energy densities, dynamic Jahn-Teller effects, superfluidity, high temperature superconductors, multiple scattering by molecular systems, molecular or atomic paracrystal structures, nanomaterials, ferromagnetism in glassy materials, spin glasses, quantum phase transitions and supergravity. This approach requires a unified conceptual framework that utilizes extended symmetries and quantum groupoid, algebroid and functorial representations of non-Abelian higher dimensional structures pertinent ...

International Nuclear Information System (INIS)

The antisymmetric many-body trial state which describes a system of interacting fermions is parametrized in terms of localized wave packets. The equations of motion are derived from the time-dependent quantum variational principle. The resulting fermionic molecular dynamics (FMD) equations include a wide range of semi-quantal to classical physics extending from deformed Hartree-Fock theory to newtonian molecular dynamics. Conservation laws are discussed in connection with the choice of the trial state. The model is applied to heavy-ion collisions with which its basic features are illustrated. The results show a great variety of phenomena including deeply inelastic collisions, fusion, incomplete fusion, fragmentation, neck emission, promptly emitted nucleons and evaporation. ((orig.)).

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We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum of interacting electrons in quantum wells, and for the electronic properties of dense fluid deuterium in a uniform magnetic field.

International Nuclear Information System (INIS)

This paper discusses the concept of controllable subspace for open quantum dynamical systems. It is constructively demonstrated that combining structural features of decoherence-free subspaces with the ability to perform open-loop coherent control on open quantum systems will allow decoherence-free subspaces to be controllable. This is in contrast to the observation that open quantum dynamical systems are not open-loop controllable. To a certain extent, this paper gives an alternative control theoretical interpretation on why decoherence-free subspaces can be useful for quantum computation.

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The development of nano/molecular devices will require atomic-sized electrical contacts or nano metric conductors for wiring. As metal nano wires exhibit quantized conductance at room temperature, quantum transport effects will play an important role in the practical implementation of nano devices. As copper is currently used as interconnecting metal in standard microelectronics, the characterization of Cu nano wire properties deserves special attention. In this work, we show a detailed study of structural and electronic properties of atomic-sized Cu wires. In particular, we have established a complete correlation between the conductance and the structure by associating real-time atomic resolution transmission electron microscopy imaging with molecular dynamic simulations, conductance measurements and conductance calculations. Our study has revealed the structural relaxation of Cu wires forming a ...

Science.gov (United States)

During the entire performance period, from 12 May 2003 through 31 December 2006, we have conducted theoretical and computational research on quantum control problems central to quantum computation. In particular we completed a thorough and rigorous analys...

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We have performed a detailed analysis of water clustering and percolation in hydrated Nafion configurations generated by classical molecular dynamics simulations. Our results show that at low hydration levels H2O molecules are isolated and a continuous hydrogen-bonded network forms as the hydration level is increased. Our quantitative analysis has established a hydration level (?) between 5 and 6 H2O/SO3- as the percolation threshold of Nafion. We have also examined the effect of such a network on proton transport by studying the structural diffusion of protons using the quantum hopping molecular dynamics method. The mean residence time of the proton on a water molecule decreases by two orders of magnitude when the ? value is increased from 5 to 15. The proton diffusion coefficient in Nafion at a ? value of 15 is about 1.1x10-5 cm2/s in agreement with experiment. The results provide ...

British Library Electronic Table of Contents (United Kingdom)

A study of elliptical flow is carried out for different mass asymmetries of colliding nuclei using the reactions of Formula Not Shown ( Formula Not Shown ), Formula Not Shown ( Formula Not Shown ) and Formula Not Shown ( Formula Not Shown ). The present reactions are simulated at incident energies between 50 and 250 MeV/nucleon within the framework of isospin-dependent quantum molecular dynamics model. For the present analysis, total mass of colliding pairs is kept fixed and mass asymmetry is varied between 0.3 and 0.7. The elliptical flow shows a transition from in-plane to out-of-plane in the mid rapidity region with incident energy. The transition energy is found to increase with the mass asymmetry for light charged particles. A good agreement is obtained with experimental measurements.

UK PubMed Central (United Kingdom)

Combined QM(PM3)/MM molecular dynamics simulations together with QM(DFT)/MM optimizations for key configurations have been performed to elucidate the enzymatic catalysis mechanism on the detoxification...Full Text Available

International Nuclear Information System (INIS)

The inhibitor action of unbranched polyamines on corrosion of low-carbon steel in 0.5 M sulfuric acid is studied through potentiostatic polarization curves. It is shown that the inhibitor efficiency I depends on the polyamine concentration and molecular structure. The quantum-mechanical calculations of molecular properties are accomplished through the MNDO method. Correlation between the measured I and physicochemical properties of the polyamine inhibitors in protonized and nonprotonized form is found with application of the general perturbation theory

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Recently it was demonstrated that long-lived quantum coherence exists during excitation energy transport in photosynthesis. It is a valid question up to which length, time and mass scales quantum coherence may extend, how one may detect this coherence and what, if any, role it plays in the dynamics of the system. Here we suggest that the selectivity filter of ion channels may exhibit quantum coherence, which might be relevant for the process of ion selectivity and conduction. We show that quantum resonances could provide an alternative approach to ultrafast two-dimensional (2D) spectroscopy to probe these quantum coherences. We demonstrate that the emergence of resonances in the conduction of ion channels that are modulated periodically by time-dependent external electric fields can serve as signatures of quantum coherence in such a system. ...

CERN Document Server

The study of quantum walk process has been widely divided into the two standard variants, the discrete-time quantum walk (DTQW) and the continuous-time quantum walk (CTQW). The connection between the two variants has been established by considering limiting value of the coin operation parameter in the DTQW and the coin degree of freedom is show to be unnecessary [26]. But the coin degree of freedom is an additional resource which can be exploited to control the dynamics of the QW process. In this paper we present a generic quantum walk (QW) model using a quantum coin-embedded unitary shift operation U_{C}. The standard version of the DTQW and the CTQW can be conveniently retrieved from this generic model retaining the features of the coin degree of freedom in both the variants.

CERN Document Server

We study the all-optical time-control of the strong coupling between a single cascade three-level quantum emitter and a microcavity. We find that only specific arrival-times of the control pulses succeed in switching-off the Rabi oscillations. Depending on the arrival times of control pulses, a variety of exotic non-adiabatic cavity quantum electrodynamics effects can be observed. We show that only control pulses with specific arrival times are able to suddenly switch-off and -on first-order coherence of cavity photons, without affecting their strong coupling population dynamics. Such behavior may be understood as a manifestation of quantum complementarity.

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When quantum molecular dynamics (QMD) is applied to the nuclear reactions in theory of relativity region, a number of problems arise, and in order to solve them, the prescription of the extension of ordinary nonrelativistic QMD is introduced, and the analysis of proton incidence reaction by using it is shown. By introducing the interaction corresponding to Lorentz transformation, the problems were solved. QMD is the semiclassical simulation that treats the motion of nucleons represented by Gauss wave packet. The motion of wave packet center is expressed by Newton equations and two-nucleon collision. The introduction of the interaction corresponding to Lorentz transformation is explained. As the result of the introduction, through the relative distance of two particles, the interaction becomes to depend on momentum. The phase distribution function of one body corresponding to Lorentz transformation is used for calculating ...

UK PubMed Central (United Kingdom)

A parallel bundle of transmembrane (TM) alpha-helices surrounding a central pore is present in several classes of ion channel, including the nicotinic acetylcholine receptor (nAChR). We have modeled...Full Text Available

UK PubMed Central (United Kingdom)

Advances in modern neuroscience require the identification of principles that connect different levels of experimental analysis, from molecular mechanisms to explanations of cellular functions,...Full Text Available

UK PubMed Central (United Kingdom)

The sequence-dependent structural variability and conformational dynamics of DNA play pivotal roles in many biological milieus, such as in the site-specific binding of transcription factors to target...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

We describe a class of organic molecular magnets based on zwitterionic molecules (betaine derivatives) possessing donor, p bridge, and acceptor groups. Using extensive electronic structure calculations we show the electronic ground-state in these systems is magnetic. In addition, we show that the large energy differences computed for the various magnetic states indicate a high Neel temperature. The quantum mechanical nature of the magnetic properties originates from the conjugated p bridge (only p electrons) in cooperation with the molecular donor-acceptor character. The exchange interactions between electron spin are strong, local, and independent on the length of the p bridge.

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In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed 'on the fly' using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.

International Nuclear Information System (INIS)

This paper is concerned with the determination of a unique scaling parameter in complex scaling analysis and with accurate calculation of dynamics resonances. In the preceding paper we have presented a theoretical analysis and provided a formalism for dynamical resonance calculations. In this paper we present accurate numerical results for two non-trivial dynamical processes, namely, models of diatomic molecular predissociation and of barrier potential scattering for resonances. The results presented in this paper confirm our theoretical analysis, remove a theoretical ambiguity on determination of the complex scaling parameter, and provide an improved understanding for dynamical resonance calculations in rigged Hilbert space.

CERN Document Server

The effective approach to quantum dynamics allows a reformulation of the Dirac quantization procedure for constrained systems in terms of an infinite-dimensional constrained system of classical type. For semiclassical approximations, the quantum constrained system can be truncated to finite size and solved by the reduced phase space or gauge-fixing methods. In particular, the classical feasibility of local internal times is directly generalized to quantum systems, overcoming the main difficulties associated with the general problem of time in the semiclassical realm. The key features of local internal times and the procedure of patching global solutions using overlapping intervals of local internal times are described and illustrated by two quantum mechanical examples. The choice of time is tantamount to a choice of gauge at the effective level and changing the clock is, therefore, ...

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We revisited the quantum Zeno paradox, which claims that a generic quantum system prepared in a state which is not an eigenstate of the Hamiltonian operator and is continuously observed never decays. Since any perfectly isolated quantum system always interact with a vacuum field, we analyze the possibility of using this fact to solve the above mentioned conceptual problem. Therefore we discuss a two-level system or qubit-Bose field interaction Hamiltonians. We consider the quantum dynamics of this two-level system, prepared in the excited state interacting with a Bose field prepared in the Poincare invariant vacuum state. Using a first-order approximation in time-dependent perturbation theory, we evaluate the probability of spontaneous decay of the two-level system driven by the vacuum field. This probability is evaluated for a finite time interval. Using the standard argument to ...

CERN Document Server

We investigate the chemical and observational implications of repetitive transient dense core formation in molecular clouds. We allow a transient density fluctuation to form and disperse over a period of 1 Myr, tracing its chemical evolution. We then allow the same gas immediately to undergo further such formation and dispersion cycles. The chemistry of the dense gas in subsequent cycles is similar to that of the first, and a limit cycle is reached quickly (2 - 3 cycles). Enhancement of hydrocarbon abundances during a specific period of evolution is the strongest indicator of previous dynamical history. The molecular content of the diffuse background gas in the molecular cloud is expected to be strongly enhanced by the core formation and dispersion process. Such enhancement may remain for as long as 0.5 Myr. The frequency of repetitive core formation should strongly determine the level of background ...

CERN Document Server

The detailed formulation for loop quantum cosmology (LQC) in the Bianchi I model with a scalar massless field has been constructed. In this paper, its effective dynamics is studied in two improved strategies for implementing the LQC discreteness corrections. Both schemes show that the big bang is replaced by the big bounces, which take place up to three times, once in each diagonal direction, when the area or volume scale factor approaches the critical values in the Planck regime measured by the reference of the scalar field momentum. These two strategies give different evolutions: In one scheme, the effective dynamics is independent of the choice of the finite sized cell prescribed to make Hamiltonian finite; in the other, the effective dynamics reacts to the macroscopic scales introduced by the boundary conditions. Both schemes reveal interesting symmetries of scaling, which are reminiscent of the ...

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Million-atom molecular-dynamics (MD) simulations are performed to study the structure, mechanical properties, and dynamic fracture in nanophase Si{sub 3}N{sub 4}. The authors find that intercluster regions are highly disordered: 50% of Si atoms in intercluster regions are three-fold coordinated. Elastic moduli of nanophase Si{sub 3}N{sub 4} as a function of grain size and porosity are well described by a multiphase model for heterogeneous materials. The study of fracture in the nanophase Si{sub 3}N{sub 4} reveals that the system can sustain an order-of-magnitude larger external load than crystalline Si{sub 3}N{sub 4}. This is due to branching and pinning of the crack front by nanoscale microstructures.

UK PubMed Central (United Kingdom)

Hepatocellular carcinoma (HCC) is a primary malignancy of the liver, which is closely related to hepatitis C and cirrhosis. The molecular mechanisms underlying the hepatocarcinogenesis induced by HCV...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

Predicted by stochastic models and observed experimentally in a number of isomerization reactions, viscosity-induced solvent effects manifest themselves in a significant departure of the reaction rates from the values expected on the basis of transition state theory. These effects are well understood within the framework of stochastic models; however, the predictive power of such models is limited by the fact that their parameters are not readily available. Experiment and molecular dynamics (MD) simulations can provide such information and can serve as the testing grounds for various stochastic models. In real solvents, a change in viscosity is inevitably associated with variation of at least one of the three factors - temperature, pressure, or solvent identity, resulting in different solv...

CERN Document Server

The Belinskii, Khalatnikov and Lifshitz conjecture \\cite{bkl1} posits that on approach to a space-like singularity in general relativity the dynamics are well approximated by `ignoring spatial derivatives in favor of time derivatives.' In \\cite{ahs1} we examined this idea from within a Hamiltonian framework and provided a new formulation of the conjecture in terms of variables well suited to loop quantum gravity. We now present the details of the analytical part of that investigation. While our motivation came from quantum considerations, thanks to some of its new features, our formulation should be useful also for future analytical and numerical investigations within general relativity.

CERN Document Server

A general quantum adiabatic theorem with and without the time-dependent orthogonalization is proven, which can be applied to understand the origin of activation energies in chemical reactions. Further proofs are also developed for the oscillating Schwinger Hamiltonian to establish the relationship between the internal (due to time-dependent eigenfunctions) and external (due to time-dependent Hamiltonian) time scales. We prove that this relationship needs to be taken as an independent quantum adiabatic approximation criterion. We give four examples, including logical expositions based on the spin-1/2 two-level system to address the gapped and gapless (due to energy level crossings) systems, as well as to understand how does this theorem allows one to study dynamical systems such as chemical reactions.

CERN Document Server

We review various field theory approaches to the description of neutrino oscillations in vacuum and external fields. First we discuss a relativistic quantum mechanics based approach which involves the temporal evolution of massive neutrinos. To describe the dynamics of the neutrinos system we use exact solutions of wave equations in presence of an external field. It allows one to exactly take into account both the characteristics of neutrinos and the properties of an external field. In particular, we examine flavor oscillations an vacuum and in background matter as well as spin flavor oscillations in matter under the influence of an external electromagnetic field. Moreover we consider the situation of hypothetical nonstandard neutrino interactions with background fermions. In the case of ultrarelativistic particles we reproduce an effective Hamiltonian which is used in the standard quantum mechanical approach for the ...

CERN Document Server

Quantum man

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Abstract The electrochemical properties of a perfluorosulfonic acid (PFSA) membrane are estimated using a combination of molecular dynamics simulation and statistical thermodynamic model. We obtain all parameters in an ionic conductivity model from an atomistic simulation and remove all adjusted model parameters. From a microscopic point of view, the hydrated PFSA membrane shows micro-phase segregation which separated into hydrophilic and hydrophobic phases. Our present work originates with this phenomenon and we treat this phase segregation as if it is a continuous phase for each of which the proton (H+) is transported inside the PFSA membrane/solvent (water and alcohols) mixture. The chemical potential for a given system is estimated using a molecular simulation technique to predict the ...

CERN Document Server

We investigate decoherence in quantum systems coupled via dephasing-type interactions to an arbitrary environment with chaotic underlying classical dynamics. The coherences of the reduced state of the central system written in the preferential energy eigenbasis are quantum Loschmidt echoes, which in the strong coupling regime are characterized at long times scales by fluctuations around a constant mean value. We show that due to the chaotic dynamics of the environment, the mean value and the width of the Loschmidt echo fluctuations are inversely proportional to the quantity we define as the effective Hilbert space dimension of the environment, which in general is smaller than the dimension of the entire available Hilbert space. Nevertheless, in the semiclassical regime this effective Hilbert space dimension is in general large, in which case even a chaotic environment with few degrees of freedom ...

International Nuclear Information System (INIS)

A formalism for the dynamical treatment of the molecular orbitals of valence nucleons in nucleus-nucleus collisions is developed with the use of the coupled-reaction-channel (CRC) method. The Coriolis coupling effects as well as the finite mass effects of the nucleon are taken into account in this model, of rotating molecular orbitals, RMO. First, the validity of the concept is examined from the viewpoint of the multi-step processes in a standard CRC calculation for systems containing two identical [core] nuclei. The calculations show strong CRC effects particularly in the case where the mixing of different l-parity orbitals - called hybridization in atomic physics - occurs. Then, the RMO representation for active nucleons is applied to the same systems and compared to the CRC results. Its validity is investigated with respect to the radial motion (adiabaticity) and the rotation of the molecular axis ...

UK PubMed Central (United Kingdom)

Quantum computing is a quickly growing research field. This article introduces the basic concepts of quantum computing, recent developments in quantum searching, and decoherence in a possible quantum...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

In this Letter, we present Quantum Mechanics/Molecular Mechanics (QM/MM) calculations on molecules containing a 2-deoxycytidine-3prime-monophosphate moiety (3prime-dCMPH). In particular, we examine the effect that including neighbouring nucleotides at the Molecular Mechanic (MM) level has on the calculated electron affinities and on the energetic barriers of the C3prime-O3prime bond cleavage. Our results demonstrate that the surrounding nucleotides relocate the excess electron from the p* orbital of the base to a diffuse phosphate-centred orbital, leading to the formation of a dipole-bound anion state. Both the electron affinities and the activation energy of C3prime-O3prime bond cleavage are strongly increased.

International Nuclear Information System (INIS)

An outline is given of time-dependent wavepacket methods as applied to calculations of molecular collisions with solid surfaces. The methods reviewed include numerical integration algorithms for the time-dependent Schroedinger equation, semiclassical wavepacket treatments, and approximations that treat some of the degrees-of-freedom quantum-mechanically and others classically. The computational and numerical characteristics of these methods are discussed, with emphasis on their particular advantages and relevance in the context of certain molecule/surface scattering problems. For the semiclassical and mixed quantal-classical treatments, the approximation errors and their physical origins are discussed. For the quantum wavepacket techniques a numerical error analysis is presented. The computational efficiency of the various algorithms is considered and examined in the context of several applications. The main focus is on ...

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Orientational constraints obtained from solid state NMR experiments on anisotropic samples are used here in molecular dynamics (MD) simulations for determining the structure and dynamics of several different membrane-bound molecules. The new MD technique is based on the inclusion of orientation dependent pseudo-forces in the COSMOS-NMR force field. These forces drive molecular rotations and re-orientations in the simulation, such that the motional time-averages of the tensorial NMR properties approach the experimentally measured parameters. The orientational-constraint-driven MD simulations are universally applicable to all NMR interaction tensors, such as chemical shifts, dipolar couplings and quadrupolar interactions. The strategy does not depend on the initial choice of coordinates, and is in principle suitable for any flexible molecule. To test the method on three systems of increasing complexity, ...

International Nuclear Information System (INIS)

In this paper, molecular quantum computation is numerically studied with the quantum search algorithm (Grover's algorithm) by means of optimal control simulation. Qubits are implemented in the vibronic states of I_2, while gate operations are realized by optimally designed laser pulses. The methodological aspects of the simulation are discussed in detail. We show that the algorithm for solving a gate pulse-design problem has the same mathematical form as a state-to-state control problem in the density matrix formalism, which provides monotonically convergent algorithms as an alternative to the Krotov method. The sequential irradiation of separately designed gate pulses leads to the population distribution predicted by Grover's algorithm. The computational accuracy is reduced by the imperfect quality of the pulse design and by the electronic decoherence processes that are modeled by the non-Markovian master equation. ...

British Library Electronic Table of Contents (United Kingdom)

All-atom molecular dynamics simulations were used to study the morphology of polymer/inorganic composite particles prepared by heterocoagulation. The results were also compared to those of our previous study of the preparation of TiO2/poly(acrylic acid-co-methyl methacrylate) and Fe3O4/polystyrene composite particles. In the simulation system, polymer or inorganic particles were simulated by surface-charge-modified C60 or Na atoms. Through a combination of analysis of the radial distribution functions of charged atoms and snapshots of the equilibrated structure, three kinds of particle distributions were observed under different conditions. When the polymer and inorganic particles had opposite surface charges and their sizes were very different, the composite morphology showed a core-shell...

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An all-atom polarizable chloroform (CHCl{sub 3}) potential model has been developed using the classical molecular dynamics techniques. This potential is shown to reproduce reasonably well the structural, dynamical, and thermodynamic properties of bulk liquid CHCl{sub 3} at various temperatures and pressures. With this potential, we carried out computer simulations to investigate the CHCl{sub 3}-H{sub 2}O liquid/liquid interface. Detailed structural and electrical properties at the interface will be analyzed via the density profile, radial distribution functions, molecular orientation, hydrogen bonding, and the z-dependent dipole distributions. Comparison will also be made to the results of the CCl{sub 4}-H{sub 2}O liquid/liquid interface.

CERN Document Server

substrate). Within each group of simulations, three lubricant film thicknesses are studied to examine the effect of varying lubricant thickness. Statistical data are collected from each simulation and presented in this work. Via these data, together with the evolution, of atomic and molecular configurations, a very detailed picture of the properties of this thin film interface is presented. In particular, we conclude that perfluoropolyether lubricant forms distinct molecular layers when confined between two substrates, the rate of heat generation under shearing conditions typical of those in a head-disk interface is insufficient for thermal mechanisms to result directly in lubricant degradation, and mechanical stresses attained in the head-disk interface are unlikely to result in any significant degree of lubricant degradation. This thesis examines the tribology of a head-disk interface in an operating hard disk drive via non-equilibrium ...

CERN Document Server

We consider dimensional reduction techniques for the Liouville-von Neumann equation for the evaluation of the expectation values in a mixed quantum system. In applications such as nuclear spin dynamics the main goal for simulations is being able to simulate a system with as many spins as possible, for this reason it is very important to have an efficient method that scales well with respect to particle numbers. We describe several existing methods that have appeared in the literature, pointing out their limitations particularly in the setting of large systems. We introduce a method for direct computation of expectations via Chebyshev polynomials (DEC) based on evaluation of a trace formula combined with expansion in modified Chebyshev polynomials. This reduction is highly efficient and does not destroy any information. We demonstrate the practical application of the scheme for a nuclear spin system and compare with several alternatives, ...

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We investigate the dynamics of an 11-dimensional homogeneous cosmological model. We assume that the t = const hypersurfaces are products of a 3-dimensional Bianchi type-IX space and a 7-dimensional torus. Most results of our investigation hold when the 7-dimensional torus is replaced by an m-dimensional torus T/sup m/. We show that for a large class of vacuum solutions the physical space expands while the microspace contracts providing a natural mechanism of dimensional reduction. Matter satisfying a simple barotropic equation of state always breaks the process of dynamical dimensional reduction. With special attention we study the behavior of our model close to the initial singularity. In contrast with the 4-dimensional Bianchi type-IX cosmological model the Kasner solution always describes an approach to the initial singularity. We study the transition from the Kasner regime to the oscillatory regime. We show that matter does not ...

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Classical molecular dynamics simulations are carried out to investigate the salvation shell exchange kinetics of potassium ion in bulk water, chloroform, and carbon tetrachloride. The reactive flux method is used to compute the dissociation rates. The influence of the solvent on the reaction rates and kinetic properties of this exchange process will be discussed. Comparison will be also be made to the prediction of the Grote-Hynes theory.

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A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to assess the validity and reproducibility of different sampling approaches. These simulations include Car-Parrinello molecular dynamics simulations using the program CPMD with different values of the fictitious electron mass in the microcanonical and canonical ensembles, Born-Oppenheimer molecular dynamics using the programs CPMD and CP2K in the microcanonical ensemble, and Metropolis Monte Carlo using CP2K in the canonical ensemble. With the exception of one simulation for 128 water molecules, all other simulations were carried out for systems consisting of 64 molecules. It is found that the structural and thermodynamic properties of these simulations are in excellent agreement with each other as long as adiabatic sampling is maintained in the ...

International Nuclear Information System (INIS)

Striking differences in differential reflectance and carrier relaxation in In0.4Ga0.6As and In0.4Ga0.6As0.98N0.02 single quantum wells (SQWs) were studied using ultrafast time-resolved photoreflectance. Even with extremely thin SQW of only 60 A within 3000 A wide GaAs confining layers, negative and positive differential reflectance was observed for the excitation photon energy far above the bandgaps at 820 and 880 nm for both samples. Due to absorption by the GaAs confining layer, the peak differential reflectance pumped at 820 nm is an order of magnitude larger than that pumped at 880 nm; and it is larger for InGaAs SQWs than for InGaAsN SQWs. The shorter carrier lifetimes of these samples result from carrier-carrier scattering as pumped at both wavelengths. The longer carrier lifetime as pumped at 880 nm is due to hot phonon decay in InGaAs but may be due to stimulated emission in InGaAsN. The results reveal that the carrier dynamics is ...

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The author shows in this paper an interesting relation between elementary and topological excitations in the antiferromagnetic and d-wave superconducting phases of the t-J model at two dimensions. The topological spin and charge excitations in one phase have the same dynamics as elementary excitations in the other phase, except the appearance of energy gaps. Moreover, the transition from one phase to another can be described as a quantum disordering transition associated with the topological excitations. Based on the above picture, a plausible phase diagram of t-J model is constructed.

CERN Document Server

We investigate the profound relation between the equations of biological evolution and quantum mechanics by writing a biologically inspired equation for the stochastic dynamics of an ensemble of particles. Interesting behavior is observed which is related to a new type of stochastic quantization. We find that the probability distribution of the ensemble of particles can be decomposed into eigenfunctions associated to a discrete spectrum of eigenvalues. In absence of interactions between the particles, the out-of-equilibrium dynamics asymptotically relaxes towards the fundamental state. This phenomenon can be related with the Fisher theorem in biology. On the contrary, in presence of scattering processes the evolution reaches a steady state in which the distribution of the ensemble of particles is characterized by a Bose-Einstein statistics. In order to show a concrete example of this stochastic quantization we have solved ...

International Nuclear Information System (INIS)

When liquids are confined in nano-scopic dimensions, their properties differ from the corresponding bulk liquid, due to their reduced dimensionality and surface effects. Phase transition temperatures and pressures are often shifted from the bulk values and new phases can appear due to the strong interactions of the molecules with the confining walls. We have studied the structural and dynamical properties of aromatic liquids such as benzene, toluene, and ortho-terphenyl confined in nano-porous materials, MCM-41 and SBA-15, synthesized and characterized in our laboratory. A non-trivial dependence of the glass transition temperature, Tg, on the pore size and surface treatment of nano-porous materials is confirmed and interpreted as resulting from a competition between the fluid-wall and fluid-fluid intermolecular interactions. An increase of Tg is observed for small pore sizes and attractive surface while Tg decreases for non attractive surface, whatever the pore ...

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We have investigated the generation and propagation of misfit dislocations in strained In/sub y/Ga/sub 1-//sub y/As/GaAs multiquantum wells grown by molecular-beam epitaxy, with cross-sectional transmission electron microscopy. The samples are of excellent optical quality, with multiquantum wells having well widths of 100 A, being characterized by excitonic linewidths and Stokes shifts of 1.5--2.5 and 1--2 meV, respectively. We have examined the growth of 2-..mu..m-thick multiquantum-well samples grown either directly on GaAs, or with an intermediate composition buffer layer, and for the cases of small (y = 0.07) and large (y = 0.16) misfits. It is seen that for the case of quantum wells with small misfit, grown directly on GaAs, metastable growth can be achieved. This is confirmed by low-temperature absorption measurements and from transmission electron microscopy experiments performed both before and after post-growth thermal annealing. In ...

International Nuclear Information System (INIS)

Self-assembled quantum dots (QDs) are envisioned as building blocks for realization of novel nanoelectronic devices, for which the site-selective growth is highly desirable. This thesis presents a successful route toward selective positioning of self-assembled InAs QDs on patterned GaAs surface by combination of in situ focused ion beam (FIB) implantation and molecular beam epitaxy (MBE) technology. First, a buffer layer of GaAs was grown by MBE before a square array of holes with a pitch of 1-2 #mu#m was fabricated by FIB implantation of Ga and In, ions respectively. Later, an in-situ annealing step followed by InAs deposition was performed. The InAs QDs were preferentially formed in the holes generated by FIB. The influence of ion dose, annealing parameters and InAs amount was investigated in this work. With optimized parameters, more than 50 % single dot occupancy per hole is achieved. Furthermore, the photoluminescence spectra from ...

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Nanoscale islands of Cu2O have been synthesized on single-crystal SrTiO3 (100) substrates using oxygen plasma-assisted molecular-beam epitaxy (OPA-MBE). Island growth location has been controlled by using an ex-situ Ga+ focused ion beam (FIB) to modify the growth surface in discrete locations prior to island synthesis. Analysis of Cu2O dot growth on unmodified substrate regions revealed an evolution of dot size and array density. Atomic force microscopy studies show that certain FIB substrate modification and MBE growth condition combinations lead to directed self-assembly of islands. Islands initially formed in the FIB-generated surface topography and filled those features before nucleating on neighboring unmodified surface regions.

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We study fluctuation properties of strength function phenomena by employing a quantum mechanical model where a single parent state couples with a large number of background states. The background system is devised in such a way that the classical dynamics of the system may show a regular, an irregular, or a chaotic character as a function of a single parameter. The coupling of the parent state to the background states produces a fragmentation of the parent state, giving rise to a strength function phenomenon. We study various measures of the strength function that characterize its bulk structure or fluctuation properties. They include energy moments, strength distribution, fractal dimensions of the strength function, and Fourier transform of the autocorrelation function. Some of these measures, such as strength distribution or Fourier transform of the autocorrelation function, reflect characteristic aspects of the dynamics ...

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The detection of explosives is a notoriously difficult problem, especially at stand-off distances, due to their (generally) low vapor pressure, environmental and matrix interferences, and packaging. We are exploring optimal dynamic detection to exploit the best capabilities of recent advances in laser technology and recent discoveries in optimal shaping of laser pulses for control of molecular processes to significantly enhance the standoff detection of explosives. The core of the ODD-Ex technique is the introduction of optimally shaped laser pulses to simultaneously enhance sensitivity of explosives signatures while reducing the influence of noise and the signals from background interferents in the field (increase selectivity). These goals are being addressed by operating in an optimal nonlinear fashion, typically with a single shaped laser pulse inherently containing within it coherently locked control and probe sub-pulses. With sufficient ...

International Nuclear Information System (INIS)

In this thesis, a new ab-initio method for molecular dynamics within the framework of density functional theory was developed and implemented. It is strongly related to the projector-augmented-wave method (PAW) by P. Bloechl, but also includes elements of a pseudocharge method proposed by M. Weinert for the full-potential linearized augmented plane wave method (FLAPW). Like the FLAPW-method, the PAW-method is an all-electron method. In the later case, the hamiltonian takes quite a simple form similar to the one obtained when using normconserving Kleinman-Bylander-type pseudopotentials or ultrasoft Vanderbilt pseudopotentials. The PAW-method allows for an efficient calculation of systems containing virtually any element of the periodic table, including those which require high numerical effort when treated using normconserving pseudopotentials (e.g. 2p-elements like oxygen or 3d-transitional metals like copper). In addition, a higher accuracy ...

International Nuclear Information System (INIS)

Angelin Pedra is a specie found in the north of Mato Grosso State in Brazil, where an expressive volume of waste of this wood is produced. An alternative to recycle this waste is to produce wood plastic composites. However, structural and chemical investigations are fundamental to generate information for this use. In the present work, low field NMR was used to determine the spin-lattice and spin-spin relaxation times with objective to investigate the molecular dynamic behavior of the alburnu and cerne regions of Angelin Pedra aiming at a potential use of this waste wood in polymeric composites. The results of the proton spin-lattice relaxation time (T1H) and the proton spin-spin relaxation time (T2H) showed at least three different mobility domains for both regions. Among the values, one was very flexible and other was rigid. Knowing that wood is a polymer composite basically constituted by cellulose, hemicellulose and lignin can attribute the ...

Energy Technology Data Exchange (ETDEWEB)

We report the results of ab initio calculations of cross sections and molecular-frame photoelectron angular distributions for C 1s ionization of CO2, and propose a mechanism for the recently observed asymmetry of those angular distributions with respect to the CO^+and O^+ions produced by subsequent Auger decay. The fixed-nuclei, photoionization amplitudes were constructed using variationally obtained electron-molecular ion scattering wave functions. We have also carried out electronic structure calculations which identify a dissociative state of the CO2^++ dication that is likely populated following Auger decay and which leads to O^+ + CO^+ fragment ions. We show that a proper accounting of vibrational motion in the computation of the photoelectron angular distributions, along with reasonable assumptions about the nuclear dissociation dynamics, gives results in good agreement with recent experimental observations. We also ...

Science.gov (United States)

We have developed a transportable container based direct detection Doppler lidar based on the double-edge molecular technique. The pulsed solid state system was built at the University of Geneva. It was used to make range resolved measurements of the atmospheric wind field as part of the VALID campaign at the Observatoire de Haute Provence in Provence, France in July 1999. Comparison of our lidar wind measurements, which were analyzed without knowledge of the results of rawinsonde measurements made under the supervision of ESA, show good agreement with these rawinsondes. These are the first Doppler lidar field measurements made with an eyesafe direct detection molecular-based system at 355 nm and serve as a demonstrator for future spaceborne direct detection wind systems such as the Atmospheric Dynamics mission. Winds are an important contributor to sea surface temperature measurements made with the Tropical Rainfall ...

CERN Document Server

Testing deviation of GR is one of the main goals of the proposed {\\emph{Laser Interferometer Space Antenna}}, a space-based gravitational-wave observatory. For the first time, we consistently compute the generation of gravitational waves from extreme-mass ratio inspirals (stellar compact objects into supermassive black holes) in a well-motivated alternative theory of gravity, that to date remains weakly constrained by double binary pulsar observations. The theory we concentrate on is Chern-Simons (CS) modified gravity, a 4-D, effective theory that is motivated both from string theory and loop-quantum gravity, and which enhances the Einstein-Hilbert action through the addition of a dynamical scalar field and the parity-violating Pontryagin density. We show that although point particles continue to follow geodesics in the modified theory, the background about which they inspiral is a modification to the Kerr metric, which imprints a CS ...

CERN Document Server

We re-examine the process of loop quantization for flat isotropic models in cosmology. In particular, we contrast different inequivalent `loop quantizations' of these simple models through their respective successes and limitations and assess whether they can lead to any viable physical description. We propose three simple requirements which any such admissible quantum model should satisfy: i) independence from any auxiliary structure, such as a fiducial interval/cell introduced to define the phase space when integrating over non-compact manifolds; ii) existence of a well defined classical limit and iii) provide a sensible "Planck scale" where quantum gravitational effects become manifest. We show that even when it may seem that one can have several possible loop quantizations, these physical requirements considerably narrow down the consistent choices. Apart for the so called improved dynamics of LQC, none of the other ...

Energy Technology Data Exchange (ETDEWEB)

We review the development and application of kinetic Monte Carlo simulations to investigate defect and dopant diffusion in ion implanted silicon. In these type of Monte Carlo models, defects and dopants are treated at the atomic scale, and move according to reaction rates given as input principles. These input parameters can be obtained from first principles calculations and/or empirical molecular dynamics simulations, or can be extracted from fits to experimental data. Time and length scales differing several orders of magnitude can be followed with this method, allowing for direct comparison with experiments. The different approaches are explained and some results presented.

Energy Technology Data Exchange (ETDEWEB)

The solvation properties of a chlorine ion in small water clusters are investigated using state-of-the-art statistical mechanics. The simulations employ the polarizable water model developed recently by Dang [J. Chem. Phys. [bold 97], 2659 (1992)]. The ion--water interaction potentials are defined such that the successive binding energies for the ionic clusters, and the solvation enthalpy, bulk vertical binding energy, and structural properties of the aqueous solution agree with the best available results obtained from experiments. Simulated vertical electron binding energies of the ionic clusters Cl[sup [minus

International Nuclear Information System (INIS)

The compressive and torsional buckling behavior of carbon nanotube bundles at room temperature is examined with classical molecular dynamics simulation. The critical compressive load and stiffness of a single carbon nanotube in the bundle are found to be similar to those of individual carbon nanotubes. However, the critical torsional moment and stiffness of a single carbon nanotube in the bundle are found to be higher than those of individual carbon nanotubes. In addition, this study demonstrates that van der Waals interactions between the nanotubes in the bundle significantly affect the critical compressive load of the nanotube bundle.

International Nuclear Information System (INIS)

We have applied photofragment ion imaging to investigate the dissociation dynamics of low-lying, doubly excited states of molecular hydrogen. A doubly excited electronic state is one in which both of the hydrogen electrons reside in excited molecular orbitals. Two-step, two-color multiphoton excitation of H_2, first via 201.8 nm, two-photon excitation into the E, F "1#SIGMA#"+_g(v_E=0, J=1) state, followed by #approx#563 nm, 1+m (m=1, 2) excitation through the B double-prime "1#SIGMA#"+_u(v=0, J=0, 2), D "1#PI#_u(v=2, J=1, 2), and B' "1#SIGMA#"+_u(v=4, J=0, 2) states provides a ready means of populating several low-lying doubly excited states of H_2 at increasing internuclear separations. From these doubly excited repulsive states, both dissociation and autoionization processes are possible. Because the excitation energy remains relatively constant as each intermediate state is accessed, differences in the photodissociation ...

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

CERN Document Server

The so-called spectral dimension is a scale-dependent number associated with both geometries and field theories that has recently attracted much attention, driven largely though not exclusively by investigations of causal dynamical triangulations (CDT) and Horava gravity as possible candidates for quantum gravity. We advocate the use of the spectral dimension as a probe for the kinematics of these (and other) systems in the region where spacetime curvature is small, and the manifold is flat to a good approximation. In particular, we show how to assign a spectral dimension (as a function of so-called diffusion time) to any arbitrarily specified dispersion relation. We also analyze the fundamental properties of spectral dimension using extensions of the usual Seeley-DeWitt and Feynman expansions, and by saddle point techniques. The spectral dimension turns out to be a useful, robust and powerful probe, not only of geometry, but also of ...

CERN Document Server

Neutron stars are sensitive laboratories for testing general relativity, especially when considering deviations where velocities are relativistic and gravitational fields are strong. One such deviation is described by dynamical, Chern-Simons modified gravity, where the Einstein-Hilbert action is modified through the addition of the gravitational parity-violating Pontryagin density coupled to a field. This four-dimensional effective theory arises naturally both in perturbative and non-perturbative string theory, loop quantum gravity, and generic effective field theory expansions. We calculate here Chern-Simons modifications to the properties and gravitational fields of slowly spinning neutron stars. We find that the Chern-Simons correction affects only the gravitomagnetic sector of the metric to leading order, thus introducing modifications to the moment of inertia but not to the mass-radius relation. We show that an observational determination ...

International Nuclear Information System (INIS)

We describe a new apparatus that combines pulsed laser excitation in a molecular beam with surface-science methods for preparation of clean single-crystal surfaces and detection of adsorbates to enable state-selected studies of gas-surface reaction dynamics. Reactant molecules are prepared in specific vibrationally excited states via overtone pumping using tunable, narrow-band laser radiation. The collision-free environment of the molecular beam prevents relaxation of the prepared molecules before impact on the target surface and enables complete control over the collision energy and incidence angle. Chemisorption products are detected after a given deposition time by Auger electron spectroscopy. To achieve sufficient beam flux of state-selected reactant molecules for product detection by standard surface-science techniques, we use a high-intensity, short-pulse molecular-beam source matched to the low ...

CERN Document Server

We discuss models of computing that are beyond classical. The primary motivation is to unearth the cause of nonclassical advantages in computation. Completeness results from computational complexity theory lead to the identification of very disparate problems, and offer a kaleidoscopic view into the realm of quantum enhancements in computation. Emphasis is placed on the `power of one qubit' model, and the boundary between quantum and classical correlations as delineated by quantum discord. A recent result by Eastin on the role of this boundary in the efficient classical simulation of quantum computation is discussed. Perceived drawbacks in the interpretation of quantum discord as a relevant certificate of quantum enhancements are addressed.

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Energy Technology Data Exchange (ETDEWEB)

Molecular simulation aims at simulating particles in interaction, describing a physico-chemical system. When considering Markov Chain Monte Carlo sampling in this context, we often meet the same problem of statistical efficiency as with Molecular Dynamics for the simulation of complex molecules (polymers for example). The search for a correct sampling of the space of possible configurations with respect to the Boltzmann-Gibbs distribution is directly related to the statistical efficiency of such algorithms (i.e. the ability of rapidly providing uncorrelated states covering all the configuration space). We investigated how to improve this efficiency with the help of Artificial Evolution (AE). AE algorithms form a class of stochastic optimization algorithms inspired by Darwinian evolution. Efficiency measures that can be turned into efficiency criteria have been first searched before identifying parameters that could be ...

Science.gov (United States)

Not Available

CERN Document Server

When quantum gravity is used to discuss the big bang singularity, the most important, though rarely addressed, question is what role genuine quantum degrees of freedom play. Here, complete effective equations are derived for isotropic models with an interacting scalar to all orders in the expansions involved. The resulting coupling terms show that quantum fluctuations do not affect the bounce much. Quantum correlations, however, do have an important role and could even eliminate the bounce. How quantum gravity regularizes the big bang depends crucially on properties of the quantum state.

Energy Technology Data Exchange (ETDEWEB)

Results are presented of molecular dynamics (MD) studies of 1-10 keV displacement cascades in silicon. At these energies, the simulations couple directly to experimental observations of low energy implantation in silicon for shallow junction formation. The simulations are performed with the Stillinger-Weber potential for silicon in computational cells with up to 3.5x10{sup 5} atoms. The author employs periodic boundary conditions in the [100] and [010] directions and a free surface on the top (001) plane. The author discusses the results in terms of the structural evolution and the dynamics of the cascade zones. For sufficiently high energy recoils (>2 KeV), the cascades produce locally molten zones that result in the formation of amorphous silicon pockets upon recrystallization. Frenkel pairs are also produced during the cascade, although their number is very small (less than 10% of the binary collision predictions). ...

Energy Technology Data Exchange (ETDEWEB)

Quantitative digital imaging, using planar laser light scattering techniques is being developed for the analysis of turbulent and reacting flows. Quantitative image data, implying both a direct relation to flowfield variables as well as sufficient signal and spatial dynamic range, can be readily processed to yield two-dimensional distributions of flowfield scalars and in turn two-dimensional images of gradients and turbulence scales. Much of the development of imaging techniques to date has concentrated on understanding the requisite molecular spectroscopy and collision dynamics to be able to determine how flowfield variable information is encoded into the measured signal. From this standpoint the image is seen as a collection of single point measurements. The present effort aims at realizing necessary improvements in signal and spatial dynamic range, signal-to-noise ratio and spatial resolution in the ...

Energy Technology Data Exchange (ETDEWEB)

Samples of ultra-high molecular weight polyethylene (UHMWPE) and nylon 66, of grades suitable for use in medical prostheses, were subjected to irradiation using a /sup 60/Co source. The effects of a 10 Mrad dose on percentage crystallinity, tensile behaviour and dynamic mechanical response were established 3 days after irradiation at intervals over a one year period. Crystallinity in UHMWPE was found to increase progressively during this period with consequent changes in mechanical behaviour. It is proposed that the observed ageing process arises from the breakdown of metastable groups in the polymer, which are formed on irradiation, with consequent release of long inter-lamella tie chains. This removes an inhibition to crystal perfection processes, which can occur at room temperature in polyethylene. Infra-red spectroscopic evidence supports the proposal that the metastable species is peroxy or hydroperoxy and that this decomposes on ageing to ...

International Nuclear Information System (INIS)

Molecular beam epitaxy (MBE) grown Ge nanodots are found to come in a clear trimodal island distribution of huts, pyramids, and domes when grown on (001)Si at 550 deg. C. The island types appear in this order as Ge coverage increases and for a certain coverage all three types are found to coexist at this growth temperature. Previously Ge nanodots have mostly been divided into huts and domes at growth temperatures below 600 deg. C, or pyramids and domes above 600 deg. C. The (105) faceted pyramidal and elongated huts and the multifaceted domes are well known, but a distinction has not previously been seen between huts and a separate size distribution of similarly (105)-faceted pyramidal nanodots twice the size of huts, at temperatures below 600 deg. C. The 20-25 nm wide huts also appear to be the smallest obtainable self-assembled Ge dots on (001)Si, in accordance with predictions based on Si_1_-_xGe_x nanodots on (001)Si. They are about a factor of two too large ...

International Nuclear Information System (INIS)

We present an approach for fabrication of intentionally positioned epitaxial InAs QDs in a micron sized light emitting diode. For site-selective growth, a combination of molecular beam epitaxy (MBE) and focused ion beam (FIB) implantation technology in an all-ultra-high-vacuum (UHV) setup has been employed. Single dot occupancy of almost 55 % on FIB patterned nano-depressions was successfully achieved. Thereafter, carrier injection and subsequent radiative recombination from the positioned InAs/GaAs self-assembled QDs was investigated by embedding these QDs in the intrinsic part of a GaAs-based micron sized p-i-n junction device. Few or single dot are expected to be electrically addressed in these devices. We report results from electroluminescence (EL) measurement which proves the single dot characteristics of our device. The EL spectra consist of sharp emission lines and their dependence on injection current shows linear behavior for exciton and quadratic ...

International Nuclear Information System (INIS)

Apart from conventional phase transitions driven by the thermal effects, quantum phase transitions generated by quantum fluctuations have their own mechanisms that are reflected in critical phenomena. Quantum phase transitions have an origin from spontaneous symmetry breaking commonly to thermal phase transitions. Even in this case, inherent quantum fluctuations substantially modify and yield new aspects. Quantum phase transitions have, however, another mechanism caused by topology changes, which gives completely new characters. Recently, a mechanism which connects these two has been found. Proimities from first-order transitions and phase separatins as well as from multiphase coexistence also generate characteristic and unconventional quantum criticalities. Understanding novel quantum criticalities offers a firm basis of recent active ...

Energy Technology Data Exchange (ETDEWEB)

Over the past two decades, quantum computing has become a popular and promising approach to trying to solve computationally difficult problems. Missing in many descriptions of quantum computing is just how probability enters into the process. Here, we discuss some simple examples of how uncertainty and probability enter, and how this and the ideas of quantum computing challenge our interpretations of quantum mechanics. It is found that this uncertainty can lead to intrinsic decoherence, and this raises challenges for error correction. (viewpoint)

British Library Electronic Table of Contents (United Kingdom)

The utilization of thermal fluctuations or Johnson/Nyquist noise as a spectroscopic method to determine transport properties in conductors or semiconductors is developed. The autocorrelation function is obtained from power spectral density measurements thus enabling electronic transport property calculation through the Green-Kubo formalism. This experimental approach is distinct from traditional numerical methods such as molecular dynamics simulations, which have been used to extract the autocorrelation function and directly related physics only. This work reports multi-transport property measurements consisting of the electronic relaxation time, resistivity, mobility, diffusion coefficient, electronic contribution to thermal conductivity and Lorenz number from experimental data. Double va...

British Library Electronic Table of Contents (United Kingdom)

SummaryBackground Intracellular transport via processive kinesin, dynein, and myosin molecular motors plays an important role in maintaining cell structure and function. In many cases, cargoes move distances longer than expected for single motors; there is significant evidence that this increased travel is in part due to multiple motors working together to move the cargoes. Although we understand single motors experimentally and theoretically, our understanding of multiple motors working together is less developed. Results We theoretically investigate how multiple kinesin motors function. Our model includes stochastic fluctuations of each motor as it proceeds through its enzymatic cycle. Motors dynamically influence each other and function in the presence of thermal noise and viscosity. We...

Energy Technology Data Exchange (ETDEWEB)

Protein motions on all timescales faster than molecular tumbling are encoded in the spectral density. The dissection of complex protein dynamics is typically performed using relaxation rates determined at high and ultra-high field. Here we expand this range of the spectral density to low fields through field cycling using the nucleocapsid protein of the SARS coronavirus as a model system. The field-cycling approach enables site-specific measurements of R{sub 1} at low fields with the sensitivity and resolution of a high-field magnet. These data, together with high-field relaxation and heteronuclear NOE, provide evidence for correlated rigid-body motions of the entire {beta}-hairpin, and corresponding motions of adjacent loops with a time constant of 0.8 ns (mesodynamics). MD simulations substantiate these findings and provide direct verification of the time scale and collective nature of these motions.

DEFF Research Database (Denmark)

The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle and employs a fast and efficient gradient descent method to find the set of parameters of the energy function that best explain the experimental data. We first validate the method by using synthetic reference data, and subsequently apply the algorithms to data from nuclear magnetic resonance spin-labeling experiments on the Delta 131 Delta fragment of Staphylococcal nuclease. A significant strength of the procedure that we present is that it directly uses experimental data to optimize the energy parameters, without relying on the availability of high resolution structures. The procedure is fully general and can be applied to a range of experimental data and energy functions including the force ...

International Nuclear Information System (INIS)

We present results of multiple-time-scale simulations of 5, 10 and 15 keV low temperature ion implantation of arsenic on silicon (100), followed by high temperature anneals. The simulations start with a molecular dynamics (MD) calculation of the primary state of damage after 10ps. The results are then coupled to a kinetic Monte Carlo (MC) simulation of bulk defect diffusion and clustering. Dose accumulation is achieved considering that at low temperatures the damage produced in the lattice is stable. After the desired dose is accumulated, the system is annealed at 800 degrees C for several seconds. The results provide information on the evolution for the damage microstructure over macroscopic length and time scales and affords direct comparison to experimental results. We discuss the database of inputs to the MC model and how it affects the diffusion process.

British Library Electronic Table of Contents (United Kingdom)

The atomic mechanism of a glass-to-liquid transition in a monatomic Lennard-Jones (LJ) glass was studied using the molecular dynamics (MD) method. Glassy models were heated up from low temperature at two different heating rates and a glass-to-liquid transition found to occur at the higher heating rate. The temperature dependence of the potential energy, mean-squared-displacements (MSD) of the atoms and the self-intermediate scattering function indicate clearly that a glass transition occurs in the system. The atomic mechanism of the glass-to-liquid transition was investigated by analyzing the spatio-temporal arrangement of liquid-like atoms in the system upon heating. Liquid-like atoms were detected using the Lindemann-melting-like criterion. Upon heating, liquid-like atoms occur at temper...

Energy Technology Data Exchange (ETDEWEB)

This article provides a survey of neutron scattering experiments in condensed matter research, which are of interest to chemistry. The theoretical background has been treated in a previous issue. The present article consists of two parts. The first part exhibits the range of experimental possibilities by means of a few selected examples. The starting point is classical neutron diffraction by which the position of atomic nuclei may be determined. Additional information on the spatial distribution in the outer electron shells may be obtained via combined X-ray/neutron-diffraction experiments or via the diffraction of polarized neutrons. Progress in instrumentation, due to the development of more intense sources, has influenced especially the fields of small angle scattering and spectroscopy. The second part features domains of research of current interest, where a combination of several neutron scattering techniques may prove to be necessary. Thus, the kinetics of structural processes ...

Energy Technology Data Exchange (ETDEWEB)

This contribution is intended to introduce the principles of quantum computing to those who always wanted to know about quantum computing but never dared to ask. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

CERN Document Server

In this work we study the dephasing mechanism of a double quantum-dot system, which includes two electrons and a nearby quantum point contact (QPC) as a measurement device. We obtain that the QPC-induced decoherence is on time scales of microseconds. We also find that the electrons will be delocalized after continuous measurement, irrespectively of the initial conditions, and the frequent repeated measurements will localize the system, which is consistent with the quantum Zeno effect. Further, we consider the situation that the double quantum-dot system is irradiated by a microwave field.

Science.gov (United States)

Genetics, Genomics, and Molecular Biology USGS scientists develop and integrate new genetic and molecular techniques into systematic analyses to describe individuals and populations of fish .....

CERN Document Server

Theory of quantum games is relatively new to the literature and its applications to various areas of research are being explored. It is a novel interpretation of strategies and decisions in quantum domain. In the earlier work on quantum games considerable attention was given to the resolution of dilemmas present in corresponding classical games. Two separate quantum schemes were presented by Eisert et al. and Marinatto and Weber to resolve dilemmas in Prisoners' Dilemma and Battle of Sexes games respectively. However for the latter scheme it was argued that dilemma was not resolved. We have modified the quantization scheme of Marinatto and Weber to resolve the dilemma. We have developed a generalized quantization scheme for two person non-zero sum games which reduces to the existing schemes under certain conditions. Applications of this generalized quantization scheme to quantum ...

Energy Technology Data Exchange (ETDEWEB)

We survey results in lattice quantum chromodynamics from groups in the USQCD Collaboration. The main focus is on physics, but many aspects of the discussion are aimed at an audience of computational physicists.

Energy Technology Data Exchange (ETDEWEB)

At the occasion of the OECS conference in Madrid, we give a succinct account of some recent predictions in the spectroscopy of a quantum dot in a microcavity that remain to be observed experimentally, sometimes within the reach of the current state of the art.

Science.gov (United States)

Improved quantum-cascade lasers. (QCLs) are being developed as electri- ... These devices would supplant gas lasers as far-infrared sources. ...

Science.gov (United States)

Feb 13, 2005 ... Part 8 of a non-mathematical historical review of elementary quantum theory, to help explain processes in the Sun and in stars; part of an ...

CERN Document Server

The composition of the lower mantle can be investigated by examining densities and seismic velocities of compositional models as functions of depth. In order to do this, it is necessary to know the volumes and thermoelastic properties of the compositional constituents under lower mantle conditions. We determined the thermal equation of state (EoS) of MgSiO3 perovskite using the non-empirical VIB interatomic potential with molecular dynamics simulations at pressures and temperatures of the lower mantle. We fit our P-V-T results to a thermal EoS of the form P(V,T) = P0(V,T0) + Delta Pth(T), where T0 = 300 K and P0 is the isothermal Universal EoS. The thermal pressure Delta Pth can be represented by a linear relationship Delta Pth = a + b T. We find V0 = 165.40 A^3, KT0 = 273 GPa, K'T0 = 3.86, a = -1.99 GPa, and b = 0.00664 GPa/K for pressures of 0-140 GPa and temperatures of 300-3000 K. By fixing V0 to the experimentally determined value of ...

Energy Technology Data Exchange (ETDEWEB)

Because of the equivalence principle, a global measurement is necessary to distinguish gravity from acceleration of the reference frame. A gravity gradiometer is therefore an essential instrument needed for precision tests of gravity laws and for applications in gravity survey and inertial navigation. Superconductivity and SQUID (superconducting quantum interference device) technology can be used to obtain a gravity gradiometer with very high sensitivity and stability. A superconducting gravity gradiometer has been developed for a null test of the gravitational inverse-square law and space-borne geodesy. Here we present a complete theoretical model of this instrument. Starting from dynamical equations for the device, we derive transfer functions, a common mode rejection characteristic, and an error model of the superconducting instrument. Since a gradiometer must detect a very weak differential gravity signal in the midst of large platform ...

CERN Document Server

We present an updated overview on the phenomenology of one-loop Higgs boson production at Linear Colliders within the general Two-Higgs-Doublet Model (2HDM). First we report on the Higgs boson pair production, and associated Higgs-Z boson production, at O(alpha^3_{ew}) from e+e- collisions. These channels furnish cross-sections in the range of 10-100 fb for Ecm=0.5 TeV and exhibit potentially large radiative corrections (of order 50%), whose origin can be traced back to the genuine enhancement capabilities of the triple Higgs boson self-interactions. Next we consider the loop-induced production of a single Higgs boson from direct gamma-gamma scattering. We single out sizable departures from the corresponding rates in the Standard Model, which are again correlated to trademark dynamical features of the 2HDM -- namely the balance of the non-standard Higgs/gauge, Higgs/fermion and Higgs self-interactions leading to sizable (destructive) interference effects. This ...

Energy Technology Data Exchange (ETDEWEB)

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). Nature uses chlorophyll and other porphyrinic pigments to capture and transfer light energy as a preliminary step in photosynthesis. The design of synthetic assemblies of light harvesting and energy directing pigments has been explored through synthesis and characterization of porphyrin oligomers. In this project, pigment electronic and vibrational structures have been explored by electrochemistry and dynamic and static optical measurements. Transient absorption data reveal energy transfer between pigments with lifetimes on the order of 20--200 picoseconds, while Raman data reveal that the basic porphyrin core structure is unperturbed relative to the individual monomer units. These two findings, along with an extensive series of experiments on the oxidized oligomers, reveal that coupling between the pigments is ...

Energy Technology Data Exchange (ETDEWEB)

Mass shift of accelerated charges-sources of a massive vector and massive scalar fields, are considered in an approximation which is classical with respect to the charge motion but quantum with respect to their interaction with their proper field. For uniformly accelerated charges the mass shifts are expressed in terms of cylindrical functions of the quantum parameter ..mu..c/sup 3//h/2..pi..w/sub 0/ which is the ratio of the mass ..mu.. of the proper field quanta to the charge acceleration w/sub 0/. For finite positive values of the parameter both the imaginary and real parts of the shifts are nonvanishing and negative. For ..mu -->..0 the real part of the mass shift of a vector charge tends to the classical value -..cap alpha..h/2..pi..w/sub 0//2c/sup 3/ obtained earlier, thereas that of the scalar charge tends to zero. These and other properties of the shifts as functions of ..mu.. are studied by taking into account the locality of ...

KoreaScience (Korea)

Full Text Available

Science.gov (United States)

... Symonds, G. J. Wilson, and H. Zhu. 1997. Seismic stratigraphy and structural history of the Reinga Basin and ... ...

CERN Document Server

We define the Bloch spectrum of a quantum graph to be the collection of the spectra of a family of Schr\\"odinger operators parametrized by the cohomology of the quantum graph. We show that the Bloch spectrum determines the Albanese torus, the block structure and the planarity of the graph. It determines a geometric dual of a planar graph. This enables us to show that the Bloch spectrum completely determines planar 3-connected quantum graphs.

International Nuclear Information System (INIS)

We discuss the use of active control to reduce mirror position fluctuations at the quantum level. We have shown in a recent experiment that it is possible to reduce the thermal noise of a mirror by measuring and controlling its motion with an optomechanical sensor based on a high-finesse optical cavity. This approach can be extended to lock the mirror motion at the quantum level, and to suppress the quantum effects of radiation pressure in interferometric measurements such as gravitational-wave detectors. The sensitivity improvement is furthermore independent of losses in the interferometer.

Science.gov (United States)

DC Field, Value, Language.

International Nuclear Information System (INIS)

... Abstract only 1063-7869 v. 44(10) CLASSICAL AND QUANTUM MECHANICS,

CERN Document Server

Here we show that self-propulsion in quantum vacuum may be achieved by rotating or aggregating magneto-electric nano-particles. The back-action follows from changes in momentum of electro-magnetic zero-point fluctuations, generated in magneto-electric materials. This effect may provide new tools for investigation of the quantum nature of our world. It might also serve in the future as a "quantum wheel" to correct satellite orientation in space.

Energy Technology Data Exchange (ETDEWEB)

A theoretical study of an exciton confined in a quantum ring is presented. The quantum ring is described as a two-dimensional circular quantum dot with a repulsive core, which is modelled with the help of two Gaussian functions. We have applied the variational method and investigated the evolution of the low-energy exciton spectrum with the change of the confinement potential. The calculations have been performed for the recently produced self-assembled ring-shaped InGaAs quantum dots. We have shown that the repulsive core strongly increases the radiative transition probability from the exciton ground state at the expense of the decreasing probability of the transitions from the excited states. This effect results from the orthogonality properties of the exciton wavefunctions, which are specific to the quantum-ring confinement potential. We have studied the characteristic features ...

Energy Technology Data Exchange (ETDEWEB)

A quantum computer would put the latest PC to shame. Not only would such a device be faster than a conventional computer, but by exploiting the quantum-mechanical principle of superposition it could change the way we think about information processing. However, two key goals need to be met before a quantum computer becomes reality. The first is to be able to control the state of a single quantum bit (or 'qubit') and the second is to build a two-qubit gate that can produce 'entanglement' between the qubit states. (U.K.)

Energy Technology Data Exchange (ETDEWEB)

This paper reports progress in the fabrication and characterization of an array of 1nm-scale colloidal particles (i.e., quantum-dot array) that can be operated to execute nontrivial and innovative computations, possibly including quantum logic. We discuss the actual fabrication of 2-nm metal clusters as an example of possible quantum dot implementation. Innovative and unconventional paradigms underlie the different stages of this work. For example, regular array geometry is achieved by directing appropriately derivatized metal clusters to preselected locations along a stretched strand of an engineered DNA sequence.

Energy Technology Data Exchange (ETDEWEB)

The diamond norm measures the distance between two quantum channels. From an operational viewpoint, this norm measures how well we can distinguish between two channels by applying them to the input states of arbitrarily large dimensions. In this paper, we show that the diamond norm can be conveniently, and in a physically transparent way, computed by means of a Monte Carlo algorithm based on the Fano representation of quantum states and quantum operations. The effectiveness of this algorithm is illustrated for several single-qubit quantum channels.

British Library Electronic Table of Contents (United Kingdom)

Background: We consider cells as biological systems that process information by means of molecular codes. Many studies analyze cellular information processing exclusively in syntactic terms (e.g., by measuring Shannon entropy of sets of macromolecules), and abstract completely from semantic aspects that are related to the meaning of molecular information. Methods: This mini-review focusses on semantic aspects of molecular information, particularly on codes that organize the semantic dimension of molecular information. First, a general conceptual framework for describing molecular information is proposed. Second, some examples of molecular codes are presented. Third, a mathematical approach that makes the identification of molecular codes in reaction networks possible, is developed. Results...

British Library Electronic Table of Contents (United Kingdom)

The parmbsc0 force field was applied to study in detail the binding of netropsin, at a salt concentration of 0.28M Na^+, to the minor groove of an 8-mer (5'CCAATTGG)2 DNA duplex forming a netropsin.DNA complex which previously has been characterized by X-ray crystallography, albeit with the use of closely related DNA duplexes. The X-ray structure revealed that the terminal guanidinium and amidinium groups of netropsin interact with the extreme ends of the palindromic AATT sequence of the receptor DNA. The parmbsc0 parameters of B-DNA and AMBER v9 parameters of netropsin generated a stable 6ns molecular dynamics (MD) trajectory for a 1:1 class I binding motif of this complex. Trajectory analysis for the salt and hydration effects on the binding of netropsin to the 8-mer DNA duplex revealed ...

International Nuclear Information System (INIS)

For a number of starless cores, self-absorbed molecular line and column density observations have implied the presence of large-amplitude oscillations. We examine the consequences of these oscillations on the evolution of the cores and the interpretation of their observations. We find that the pulsation energy helps support the cores and that the dissipation of this energy can lead toward instability and star formation. In this picture, the core lifetimes are limited by the pulsation-decay timescales, dominated by non-linear mode-mode coupling, and on the order of #approx =# few x 10"5-10"6 yr. Notably, this is similar to what is required to explain the relatively low rate of conversion of cores into stars. For cores with large-amplitude oscillations, dust continuum observations may appear asymmetric or irregular. As a consequence, some of the cores that would be classified as super-critical may be dynamically stable when oscillations are taken ...

Energy Technology Data Exchange (ETDEWEB)

Attacks by herbivorous insects reduce biomass production in willow plantations. The long-term goal of our research is to develop sustainable plant protection against these insect pests. Two lines of research are pursued. The first concentrates on identifying factors involved in the regulation of leaf-eating beetles. These insects vary in density among plantations, sometimes reaching outbreak levels resulting in complete defoliation. Mortality factors of eggs and larvae in plantations with low and high beetle densities have been investigated. The importance of plant resistance has also been investigated. The second line of research considers the mechanisms behind an earlier demonstrated resistance in certain willow clones against a gall midge. By using molecular techniques we have searched for markers of resistance. Promising results have been found concerning so called PR proteins; in particular chitinase seems to be present in high activities in plants expressing ...

British Library Electronic Table of Contents (United Kingdom)

A tertiary structure of recombinant A22^G-B31^K-B32^R-human insulin monomer (insulin GKR) has been characterized by ^1H, ^1^3C NMR at natural isotopic abundance using NOESY, TOCSY, ^1H/^1^3C-GHSQC, and ^1H/^1^3C-GHSQC-TOCSY spectra. Translational diffusion studies indicate the monomer structure in water/acetonitrile (65/35vol.%). CSI analysis confirms existence of secondary structure motifs present in human insulin standard (HIS). Both techniques allow to establish that in this solvent recombinant insulin GKR exists as a monomer. Starting from structures calculated by the program CYANA, two different refinement protocols used molecular dynamics simulated annealing with the program AMBER; in vacuum (AMBER_VC), and including a generalized Born solvent model (AMBER_GB). From these calculation...

Energy Technology Data Exchange (ETDEWEB)

This thesis consists of five chapters, each of which is a self-contained unit. The first chapter overviews methods for electronic-structure calculations. Chapter 2 introduces a new method to generate a rapidly converging configuration expansion. The approach iteratively combines (1) a least-squares fitting of a configuration expansion to a many-body wave function with (2) a transfer-matrix method for projecting out the ground state. Results are shown to be equivalent to multiconfiguration Hartree-Fock. Results from test calculations are given for a simple finite difference model of the helium atom. In Chapter 3 the use of the finite-element method in electronic structure calculations is discussed. Chapters 4 and 5 discuss developments in Monte Carlo methods based on Hubbard-Stratonovich transformations. Chapter 4 introduces a canonical ensemble formulation of the method, which is more appropriate than the usual grand canonical formulation for electronic structure. Chapter 5 considers ...

Science.gov (United States)

Understanding the influence of interfacial structures on the nanoarchitecture mechanical properties is of particular importance for its mechanical applications. Due to a small size of constituting nanostructural units and a consequently high volume ratio of such interfacial regions, this question becomes crucial for the overall mechanical performance. Boron nitride bamboo-like nanotubes, called hereafter boron nitride nanobamboos (BNNBs), are composed of short BN nanotubular segments with specific interfaces at the bamboo-shaped joints. In this work, the mechanical properties of such structures are investigated by using direct in situ transmission electron microscopy tensile tests and molecular dynamics simulations. The mechanical properties and deformation behaviors are correlated with the interfacial structure under atomic resolution, and a geometry strengthening effect is clearly demonstrated. Due to the interlocked joint interfacial ...

Science.gov (United States)

Symplastic transport occurs between neighbouring plant cells through functionally and structurally dynamic channels called plasmodesmata (PD). Relatively little is known about the composition of PD or the mechanisms that facilitate molecular transport into neighbouring cells. While transmission electron microscopy (TEM) provides 2-dimensional information about the structural components of PD, 3-dimensional information is difficult to extract from ultrathin sections. This study has exploited high-resolution scanning electron microscopy (HRSEM) to reveal the 3-dimensional morphology of PD in the cell walls of algae, ferns and higher plants. Varied patterns of PD were observed in the walls, ranging from uniformly distributed individual PD to discrete clusters. Occasionally the thick walls of the giant alga Chara were fractured, revealing the surface morphology of PD within. External structures such as spokes, spirals and mesh were observed ...

Energy Technology Data Exchange (ETDEWEB)

The Pacific Northwest National Laboratory (PNNL) operates a number of research and development (R and D) facilities for the Department of Energy on the Hanford Site. According to DOE Order 5400.1, a Facility Effluent Monitoring Plan is required for each site, facility, or process that uses, generates, releases, or manages significant pollutants or hazardous materials. Three of the R and D facilities: the 325, 331, and 3720 Buildings, are considered major emission points for radionuclide air sampling and thus individual Facility Effluent Monitoring Plans (FEMPs) have been developed for them. Because no definition of ''significant'' is provided in DOE Order 5400.1 or the accompanying regulatory guide DOE/EH-0173T, this FEMP was developed to describe monitoring requirements in the DOE-owned, PNNL-operated facilities that do not have individual FEMPs. The remainder of the DOE-owned, PNNL-operated facilities are referred to as Balance-of-Plant (BOP) ...

Energy Technology Data Exchange (ETDEWEB)

In order to employ molecular dynamics (MD) methods, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations using MD methods has been performed to obtain the equilibrium crystalline beam structure. The effect of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time dependent. The ground state is a zero entropy state, despite the ...

Energy Technology Data Exchange (ETDEWEB)

Biosorption of the heavy metal ion Cd{sup 2+} by protonated nonliving brown alga Sargassum fluitans biomass was accompanied by the release of hydrogen protons from the biomass. The uptake of cadmium and the release of proton matched each other throughout the biosorption process. The end-point titration methodology was used to maintain the constant pH 4.0 for developing the dynamic sorption rate. The sorption isotherm could be well represented by the Langmuir sorption model. A mass transfer model assuming the intraparticle diffusion in a one-dimensional thin plate as a controlling step was developed to describe the overall biosorption rate of cadmium ions in flat seaweed biomass particles. The overall biosorption mathematical model equations were solved numerically yielding the effective diffusion coefficient D{sub e} about 3.5 {times} 10{sup {minus}6} cm{sup 2}/s. This value matches that obtained for the desorption process and is approximately half of that of the ...

CERN Document Server

The Quantum Mechanics Conceptual Survey (QMCS) is a 12-question survey of students' conceptual understanding of quantum mechanics. It is intended to be used to measure the relative effectiveness of different instructional methods in modern physics courses. In this paper we describe the design and validation of the survey, a process that included observations of students, a review of previous literature and textbooks and syllabi, faculty and student interviews, and statistical analysis. We also discuss issues in the development of specific questions, which may be useful both for instructors who wish to use the QMCS in their classes and for researchers who wish to conduct further research of student understanding of quantum mechanics. The QMCS has been most thoroughly tested in, and is most appropriate for assessment of (as a posttest only), sophomore-level modern physics courses. We also describe testing with students in ...

CERN Document Server

A new mathematical framework is formulated to derive the effective equations of motion for the constrained quantum system which possesses an internal clock. In the realm close to classical behavior, the quantum evolution is approximated by a finite system of coupled but ordinary differential equations adhered to the weakly imposed Hamiltonian constraint. For the simplified version of loop quantum cosmology in the Bianchi I model with a free massless scalar filed, the resulting effective equations of motion affirm the bouncing scenario predicted by the previous studies: The big bang singularity is resolved and replaced by the big bounces, which take place up to three times, once in each diagonal direction, whenever the directional density approaches the critical value in the regime of Planckian density. It is also revealed that back-reaction arises from the quantum corrections and modifies the precise ...

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The quality of molecular dynamics (MD) simulations of proteins depends critically on the biomolecular force field that is used. Such force fields are defined by force-field parameter sets, which are generally determined and improved through calibration of properties of small molecules against experimental or theoretical data. By application to large molecules such as proteins, a new force-field parameter set can be validated. We report two 3.5 ns molecular dynamics simulations of hen egg white lysozyme in water applying the widely used GROMOS force-field parameter set 43A1 and a new set 45A3. The two MD ensembles are evaluated against NMR spectroscopic data NOE atom-atom distance bounds, {sup 3}J{sub NH{alpha}} and {sup 3}J{sub {alpha}}{sub {beta}} coupling constants, and {sup 1}5N relaxation data. It is shown that the two sets reproduce structural properties about equally well. The 45A3 ensemble ...

Science.gov (United States)

The progress of laboratory studies on the removal of NO/sub x/ and SO/sub 2/ with zeolite molecular sieves is reported. The trademark of these zeolite molecular sieves is Zeolon. (LK)

UK PubMed Central (United Kingdom)

Functionalizing of single molecules on surfaces has manifested great potential for bottom-up construction of complex devices on a molecular scale. We discuss the growth mechanism for the initial layers...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

We obtain a symmetry algebra for any unitary minimal model by using the representation of conformal field theories. This symmetry algebra can be interpreted as a quantum group. The generalization to non-unitary minimal models is direct. (orig.).

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Science and technology could be revolutionized by quantum computers, but building them from solid-state devices will not be easy. Robert W Keyes of IBM's research division outlines the challenges in scaling up the technology from lab experiments to practical devices. (U.K.)

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In this paper method of constructing quasi-exactly solvable models of quantum mechanics is proposed. This method is based on the use of infinite-dimensional representations of simple and semi-simple Lie algebras.

UK PubMed Central (United Kingdom)

A quantum computer (QC) can operate in parallel on all its possible inputs at once, but the amount of information that can be extracted from the result is limited by the phenomenon of wave function...Full Text Available

International Nuclear Information System (INIS)

Considered is a new type of generalized asymptotic functions, which are not functionals on some space of test functions as the Schwartz distributions. The definition of the generalized asymptotic functions is given. It is pointed out that in future the particular asymptotic functions will be used for solving some topics of quantum mechanics and quantum theory.

International Nuclear Information System (INIS)

Two avowable quantum communication schemes are proposed. One is an avowable teleportation protocol based on the quantum cryptography. In this protocol one teleports a set of one-particle states based on the availability of an honest arbitrator, the keys and the Einstein-Podolsky-Rosen pairs shared by the communication parties and the arbitrator. The key point is that the fact of the teleportation can neither be disavowed by the sender nor be denied by the receiver. Another is an avowable quantum secure direct communication scheme. A one-way Hash function chosen by the communication parties helps the receiver to validate the truth of the information and to avoid disavowing for the sender.

International Nuclear Information System (INIS)

The conventional treatment of quantum field theories including tachyons is presented, in particular the phi"4 theory. (W.D.L.).

Energy Technology Data Exchange (ETDEWEB)

Trapped ions are a near ideal system to study quantum information processing due to the high degree of control over the ion's external confinement and internal degrees of freedom. We demonstrate the key steps necessary for trapped ion quantum computing and focus on phonon-mediated entangling gates. We highlight several key algorithms implemented over the last decade with these gates and give a detailed description of Grover's quantum database search implemented with two trapped ion qubits.

International Nuclear Information System (INIS)

We study a quantum computing system using microwave photons in transmission line resonators on a superconducting chip as qubits. We show that linear optics and other controls necessary for quantum computing can be implemented by coupling to Josephson devices on the same chip. By taking advantage of the strong nonlinearities in Josephson junctions, photonic qubit interactions can be realized. We analyze the gate error rate to demonstrate that our scheme is realistic even for Josephson devices with limited decoherence times. As a conceptually innovative solution based on existing technologies, our scheme provides an integrated and scalable approach to the next key milestone for photonic qubit quantum computing.

Energy Technology Data Exchange (ETDEWEB)

In this talk, we explore the feasibility of quantum computation using continuous-variable systems by means of local measurements only. In the first part of the talk, we will identify crucial limitations that arise when starting from Gaussian cluster states. This is done by resorting to a Gaussian projected entangled pair picture as well as to notions of continuous-variable quantum repeater networks. In the second part, we look at instances in which these limitations can be overcome, and how suitable encodings of qubits in oscillators and feasible non-Gaussian resource states give rise to universal schemes for quantum computing.

Science.gov (United States)

In this paper, we proposed a novel quantum secure direct communication scheme with one-time pad in stabilizer formalism. Based on the reuse of qubit sequence, an efficient secure communication of secret messages without first producing a shared secret key can be achieved. One hence may find that the amount of private key needed for quantum communication is smaller than that in the general case. Therefore, the present protocol which is feasible with the present-day techniques may be applied to quantum communication with short-length encoding.

Science.gov (United States)

[12] Kusy, R. P. and Turner, D. T.: Influence of molecular-weight ofpoly(methyl methacrylate)on fracture morphology in notched tension, Polymer. ...

Science.gov (United States)

NSF-NIST Interaction in Chemistry, Materials Research, Molecular Biosciences, Bioengineering, and ... Laboratory (CSTL). Materials research is centralized in the Materials Science and Engineering ...

Science.gov (United States)

The Molecular Genetics and Carcinogenesis Section conducts studies using human epithelial cells to assess: activation of proto-oncogenes by chemical and physical carcinogens; inactivation and dysregulation of tumor suppressor genes by chemical and physical

UK PubMed Central (United Kingdom)

Recent molecular characterizations of Cryptosporidium parasites make it possible to differentiate the human-pathogenic Cryptosporidium parasites from those that do...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

The propriety of the cosmic no-hair conjecture to the Bianchi-type-IX spacetime is discussed from a quantum cosmological point of view. It is shown that most, but not all, classical universes which are created quantum cosmologically are inflationary. The probability of inflation among such universes is also discussed.

International Nuclear Information System (INIS)

We propose two schemes for the implementation of quantum discrete Fourier transform in the ion trap system. In each scheme we design a tunable two-qubit phase gate as the main ingredient. The experimental implementation of the schemes would be an important step toward complex quantum computation in the ion trap system.

International Nuclear Information System (INIS)

X-ray scattering methods suitable for the investigation of the morphology and chemical composition of self-organized quantum dots and quantum wires are reviewed. Their application is demonstrated in experimental examples showing that a combination of small angle X-ray scattering with high-resolution X-ray diffraction can reveal both the shape and the chemical composition of the self-organized objects. (author)

CERN Document Server

We report the first experimental generation and characterization of a six-photon Dicke state and demonstrate its remarkable versatility by projecting out four- and five-photon Dicke states, in addition to four-photon GHZ- and W-states. These multipartite states are studied by developing experimentally favorable characterization tools. Furthermore, we show that Dicke states have interesting applications in multiparty quantum networking protocols such as open-destination teleportation, telecloning and quantum secret sharing.

Energy Technology Data Exchange (ETDEWEB)

An extremely simple and convenient method is presented for computing eigenvalues in quantum mechanics by representing position and momentum operators in matrix form. The simplicity and success of the method is illustrated by numerical results concerning eigenvalues of bound systems and resonances for Hermitian and non-Hermitian Hamiltonians as well as driven quantum systems. Various MATLAB program codes are listed. (author)

Energy Technology Data Exchange (ETDEWEB)

We propose a novel scheme for scalable solid state quantum computing, where superconducting microwave transmission line resonators (cavities) are arranged in a two-dimensional grid on the surface of a chip, coupling to superconducting qubits (charge or flux) at the intersections. We analyze how tasks of quantum information processing can be implemented in such a topology, including efficient two-qubit gates between any two qubits on the grid and elements of fault-tolerant computation.

CERN Document Server

We present a strong-weak coupling duality for quantum mechanical potentials. Similarly to what happens in quantum field theory, it relates two problems with inverse couplings, leading to a mapping of the strong coupling regime into the weak one, giving information from the nonperturbative region of the parameters space. It can be used to solve exactly power-type potentials and to extract deep information about the energy spectra of polynomial ones. We present a strong-weak coupling duality for quantum mechanical potentials. Similarly to what happens in quantum field theory, it relates two problems with inverse couplings, leading to a mapping of the strong coupling regime into the weak one, giving information from the nonperturbative region of the parameters space. It can be used to solve exactly power-type potentials and to extract deep information about the energy spectra of polynomial ones.

CERN Document Server

The unavoidable irreversible losses of power in a heat engine are found to be of quantum origin. Following thermodynamic tradition a model quantum heat engine operating by the Otto cycle is analyzed. The working medium of the model is composed of an ensemble of harmonic oscillators. A link is established between the quantum observables and thermodynamical variables based on the concept of canonical invariance. These quantum variables are sufficient to determine the state of the system and with it all thermodynamical variables. Conditions for optimal work, power and entropy production show that maximum power is a compromise between the quasistatic limit of adiabatic following on the compression and expansion branches and a sudden limit of very short time allocation to these branches. At high temperatures and quasistatic operating conditions the efficiency at maximum power coincides with the ...

CERN Document Server

Bargmann's superselection rule, which forbids the existence of superpositions of states with different mass and, therefore, implies the impossibility of describing unstable particles in non-relativistic quantum mechanics, arises as a consequence of demanding Galilean covariance of Schr\\"odinger's equation. However, the usual Galilean transformations inadequately describe the symmetries of non-relativistic quantum mechanics since they fail to take into account relativistic time contraction effects which can produce non-relativistic phases in the wavefunction. In this paper we describe the incompatibility between Bargmann's rule and Lorentz transformations in the low-velocities limit, we analyze its classical origin and we show that the Extended Galilei group characterizes better the symmetries of the theory. Furthermore, we claim that a proper description of non-relativistic quantum mechanics requires a modification of the ...

International Nuclear Information System (INIS)

This review describes the basic theory and some recently developed techniques for the study of quadrupole nuclei with half integer spins in powder materials. The latter is connected to the introduction of the double rotation (DOR) by A. Samoson et al. (1) and to the introduction of the multiple quantum magic-angle spinning (MQ MAS) technique by L. Frydman et. al. (2). For integer spins, especially the solid-state deuterium magnetic resonance, we refer to the review of G.L. Hoatson and R.L. Vold: ''"2H-NMR Spectroscopy of Solids and Liquid Crystals'' (3). For single crystals we refer to O. Kanert and M. Mehring: ''Static quadrupole effects in disordered cubic solids''(4) and we would like also to mention the ''classic'' review of M.H. Cohen and F. Reif: ''Quadrupole effects in NMR studies of solids'' (5). Some more recent reviews in the field under study are D. Freude and J. Haase ''Quadrupole effects in solid-state NMR'' (6). Ch. Jager: ''Satellite Transition ...

Energy Technology Data Exchange (ETDEWEB)

We find that tachyonic orbifold examples of AdS/CFT have corresponding instabilities at small radius, and can decay to more generic gauge theories. We do this by computing a destabilizing Coleman-Weinberg effective potential for twisted operators of the corresponding quiver gauge theories, generalizing calculations of Tseytlin and Zarembo, and interpreting them in terms of the large-N behavior of twisted-sector modes. The dynamically generated potential involves double-trace operators, which affect large-N correlators involving twisted fields but not those involving only untwisted fields, in line with large-N inheritance arguments. We point out a simple reason that no such small radius instability exists in gauge theories arising from freely acting orbifolds, which are tachyon free at large radius. When an instability is present, twisted gauge theory operators with the quantum numbers of the large-radius tachyons aquire vacuum expectation ...

International Nuclear Information System (INIS)

Short communication.

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Energy Technology Data Exchange (ETDEWEB)

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KoreaScience (Korea)

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KoreaScience (Korea)

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KoreaScience (Korea)

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International Nuclear Information System (INIS)

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KoreaScience (Korea)

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Energy Technology Data Exchange (ETDEWEB)

Shewanella oneidensis MR-1 is a model environmental organism that possesses diverse respiratory capacities, including the ability to reduce soluble Cr(VI) to sparingly soluble, less toxic Cr(III). Effective bioremediation of Cr-contaminated sites requires knowledge of the molecular mechanisms and regulation of heavy metal resistance and biotransformation by dissimilatory metal-reducing bacteria. Towards this goal, our ERSP-funded work is focused on the identification and functional analysis of genes/proteins comprising the response pathways for chromate detoxification and/or reduction. Previous transcriptomic profiling and whole-cell proteomic analyses implicated the involvement of a functionally undefined DNA-binding response regulator (SO2426) and a putative azoreductase (SO3585) in the chromate stress response of MR-1. Here we describe a detailed functional analysis of SO2426 and SO3585 in order to begin to understand the role of these proteins in the cellular ...

Energy Technology Data Exchange (ETDEWEB)

The canonical quantum theory of gravity-quantum geometrodynamics (QG)-is applied to the homogeneous Bianchi type IX cosmological model. As a result, a framework for the quantum theory of homogeneous cosmologies is developed. We show that the theory is internally consistent and prove that it possesses the correct classical limit (the theory of general relativity). To emphasize the special role that the constraints play in this new theory, we compare it to the traditional ADM square-root and Wheeler-DeWitt quantization schemes. We show that, unlike traditional approaches, QG leads to a well-defined Schroedinger equation for the wavefunction of the universe that is inherently coupled to the expectation value of the constraint equations. This coupling to the constraints is responsible for the appearance of a coherent spacetime picture. Thus, the physical meaning of the constraints of the theory is quite different from ...

CERN Document Server

We consider the role of quantum effects in the transfer of hyrogen-like species in enzyme-catalysed reactions. This study is stimulated by claims that the observed magnitude and temperature dependence of kinetic isotope effects imply that quantum tunneling below the energy barrier associated with the transition state significantly enhances the reaction rate in many enzymes. We use a path integral approach which provides a general framework to understand tunneling in a quantum system which interacts with an environment at non-zero temperature. Here the quantum system is the active site of the enzyme and the environment is the surrounding protein and water. Tunneling well below the barrier only occurs for temperatures less than a temperature $T_0$ which is determined by the curvature of potential energy surface near the top of the barrier. We argue that for most enzymes this temperature is less than room ...

CERN Document Server

English abstract: In the "Intuitive Quantum Physics" course, we use graphical interpretations of mathematical equations and qualitative reasoning to develop and teach a simplified model of quantum physics. Our course contains three units: Wave physics, Development of a conceptual toolbox, and quantum physics. It also contains three key themes: wave-particle duality, the Schroedinger equation, and tunneling of quantum particles. Students learn most new material in lab-tutorials in which students work in small groups (3 to 3 people) on specially designed worksheets. Lecture reinforces the lab-tutorial content and focuses more on issues about the nature of science. Data show that students are able to learn some of the most difficult concepts in the course, and also that students learn to believe that there is a conceptually accessible structure to the physics in the course. German abstract: Im Kurs ...

British Library Electronic Table of Contents (United Kingdom)

Cadmium sulfide particles have been synthesized in the aqueous medium using the amino acid histidine as a stabilizing agent. These particles demonstrate the phenomenon of size quantization effect. The fluorescence of histidine-stabilized CdS was found to be enhanced and quenched by the addition of DNA bases adenine and guanine, respectively. The fluorescence enhancement of CdS in the presence of adenine has been explained on the basis of interaction between the quantum dot stabilizer and the amino group of adenine. Quenching of CdS fluorescence by guanine occurs due to interaction of the substrate with the quantum dot surface.

Energy Technology Data Exchange (ETDEWEB)

We prove that the 1984 protocol of Bennett and Brassard (BB84) for quantum key distribution is secure. We first give a key distribution protocol based on entanglement purification, which can be proven secure using methods from Lo and Chau's proof of security for a similar protocol. We then show that the security of this protocol implies the security of BB84. The entanglement purification based protocol uses Calderbank-Shor-Steane codes, and properties of these codes are used to remove the use of quantum computation from the Lo-Chau protocol. (c) 2000 The American Physical Society.

Energy Technology Data Exchange (ETDEWEB)

We present a study of the interaction between Josephson junctions in circular superconducting rings and non-classical microwaves, treating both quantum mechanically. A Hamiltonian that describes both inductive and capacitive coupling between the two systems is derived within the external field approximation. Other Hamiltonians which go beyond the external field approximation, and describe explicitly the interaction of the quantum circuit that produces the non-classical microwaves with the Josephson junction circuit, are also presented. A comparison between current experiments which use classical electromagnetic fields and the proposed experiments that use non-classical microwaves, is made. (orig.) With 6 figs., 32 refs.

International Nuclear Information System (INIS)

We propose a scheme of quantum computation with nonlinear quantum optics. Polarization states of photons are used for qubits. Photons with different frequencies represent different qubits. Single qubit rotation operation is implemented through optical elements like the Faraday polarization rotator. Photons are separated into different optical paths, or merged into a single optical path using dichromatic mirrors. The controlled-NOT gate between two qubits is implemented by the proper combination of parametric up and down conversions. This scheme has the following features: (1) No auxiliary qubits are required in the controlled-NOT gate operation; (2) No measurement is required in the course of the computation; (3) It is resource efficient and conceptually simple.

CERN Document Server

It is proved the mathematical theorem, that the wave function describes the statistical ensemble of particles, but not a single particle. Supposition, that the wave function describes a single particle appears to be incompatible with formalism of quantum mechanics. One discusses the reasons, why this very simple statement has not been proved mathematically for many years. The reason lies in application of the trial and error methods for construction of the quantum mechanics. Application of this method as the main tool of investigation during eighty years generated "fitting mentality" of all microwold researchers.

CERN Document Server

An effective formalism for quantum constrained systems is presented which allows manageable derivations of solutions and observables, including a treatment of physical reality conditions without requiring full knowledge of the physical inner product. Instead of a state equation from a constraint operator, an infinite system of constraint functions on the quantum phase space of expectation values and moments of states is used. The examples of linear constraints as well as the free non-relativistic particle in parameterized form illustrate how standard problems of constrained systems can be dealt with in this framework.

Science.gov (United States)

We analyse the capacity of a simultaneous quantum secure direct communication scheme between the central party and other M parties via M+1-particle GHZ states and swapping quantum entanglement. It is shown that the encoding scheme should be secret if other M parties wants to transmit M+1 bit classical messages to the centre party secretly. However, when the encoding scheme is announced publicly, we prove that the capacity of the scheme in transmitting the secret messages is 2 bits, no matter how large M is.

Science.gov (United States)

We propose a quantum secure direct communication scheme based on non-orthogonal entangled pairs and local measurement. In this scheme, we use eight non-orthogonal entangled pairs to act as quantum channels. Due to the non-orthogonality of the quantum channels, the present protocol can availably prohibit from all kinds of valid eavesdropping and acquire a secure quantum channel. By local measurement, the sender acquires a secret random sequence. The process of encoding on the random sequence is identical to the one in one-time-pad. So the present protocol is secure. Even for a highly lossy channel, our scheme is also valid. The scheme is feasible with present-day techniques.

International Nuclear Information System (INIS)

This topical review provides an overview of quantum dot micropillars and their application in cavity quantum electrodynamics (cQED) experiments. The development of quantum dot micropillars is motivated by the study of fundamental cQED effects in solid state and their exploitation in novel light sources. In general, light-matter interaction occurs when the dipole of an emitter couples to the ambient light field. The corresponding coupling strength is strongly enhanced in the framework of cQED when the emitter is located inside a low mode volume microcavity providing three-dimensional photon confinement on a length scale of the photon wavelength. In addition, coherent coupling between light and matter, which is essential for applications in quantum information processing, can be achieved when dissipative losses, predominantly due to photon leakage out of the cavity, are strongly reduced. In this paper, we ...

International Nuclear Information System (INIS)

A quantum mechanical analysis of the guided light in integrated photonics waveguides is presented. The analysis is made starting from one-dimensional (1D) guided vector modes by taking into account the modal orthonormalization property on a cross section of an optical waveguide, the vector structure of the guided optical modes and the reversal-time symmetry in order to quantize the 1D vector modes and to derive the quantum momentum operator and the Heisenberg equations. The results provide a quantum-consistent formulation of the linear and nonlinear quantum light propagations as a function of forward and backward creation and annihilation operators in integrated photonics. As an illustration, an application to an integrated nonlinear directional coupler is given, that is, both the nonlinear momentum and the Heisenberg equations of the nonlinear coupler are derived.

Energy Technology Data Exchange (ETDEWEB)

We introduce a novel scheme for one-way quantum computing (QC) based on the use of information encoded qubits in an effective cluster state resource. With the correct encoding structure, we show that it is possible to protect the entangled resource from phase damping decoherence, where the effective cluster state can be described as residing in a decoherence-free subspace (DFS) of its supporting quantum system. One-way QC then requires either single or two-qubit adaptive measurements. As an example where this proposal can be realized, we describe an optical lattice set-up where the scheme provides robust quantum information processing. We also outline how one can adapt the model to provide protection from other types of decoherence.

Science.gov (United States)

... Assuming isotropic emission, the 25' half angle cone represents only -9% [= 1/(2(ngaas/nopticglue) 2)] of the spontaneous radiation. ...

Energy Technology Data Exchange (ETDEWEB)

In this paper, the superfield formulation of quantum gauge theories, recently proposed, is reviewed and developed. The extended BRS symmetry, which comes out quite naturally in this formulation, is investigated.