Polaron in the dilute critical Bose condensate

Science.gov (United States)

Pastukhov, Volodymyr

2018-05-01

The properties of an impurity immersed in a dilute D-dimensional Bose gas at temperatures close to its second-order phase transition point are considered. Particularly by means of the 1/N-expansion, we calculate the leading-order polaron energy and the damping rate in the limit of vanishing boson–boson interaction. It is shown that the perturbative effective mass and the quasiparticle residue diverge logarithmically in the long-length limit, signalling the non-analytic behavior of the impurity spectrum and pole-free structure of the polaron Green’s function in the infrared region, respectively.

Double path integral method for obtaining the mobility of the one-dimensional charge transport in molecular chain.

Science.gov (United States)

Yoo-Kong, Sikarin; Liewrian, Watchara

2015-12-01

We report on a theoretical investigation concerning the polaronic effect on the transport properties of a charge carrier in a one-dimensional molecular chain. Our technique is based on the Feynman's path integral approach. Analytical expressions for the frequency-dependent mobility and effective mass of the carrier are obtained as functions of electron-phonon coupling. The result exhibits the crossover from a nearly free particle to a heavily trapped particle. We find that the mobility depends on temperature and decreases exponentially with increasing temperature at low temperature. It exhibits large polaronic-like behaviour in the case of weak electron-phonon coupling. These results agree with the phase transition (A.S. Mishchenko et al., Phys. Rev. Lett. 114, 146401 (2015)) of transport phenomena related to polaron motion in the molecular chain.

Charge solitons and their dynamical mass in one-dimensional arrays of Josephson junctions

International Nuclear Information System (INIS)

Homfeld, Jens; Protopopov, Ivan; Rachel, Stephan; Shnirman, Alexander

2011-01-01

We investigate charge transport in one-dimensional arrays of Josephson junctions. In the interesting regime of ''small charge solitons'' (polarons), ΛE J >E C >E J , where Λ is the (electrostatic) screening length, the charge dynamics are strongly influenced by the polaronic effects (i.e., by dressing of a Cooper pair by charge dipoles). In particular, the soliton's mass in this regime scales approximately as E J -2 . We employ two theoretical techniques: the many-body tight-binding approach and the mean-field approach, and the results of the two approaches agree in the regime of ''small charge solitons.'' Renormalization of the soliton's mass could be observed; for example, as enhancement of the persistent current in a ring-shaped array.

High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium

Science.gov (United States)

Schran, Christoph; Uhl, Felix; Behler, Jörg; Marx, Dominik

2018-03-01

The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of the interactions. We show that this challenge can be met by using a combination of an effective pair potential for the He-He interactions and a flexible high-dimensional neural network potential (NNP) for describing the complex interaction between helium and the solute in a pairwise additive manner. This approach yields an excellent agreement with a mean absolute deviation as small as 0.04 kJ mol-1 for the interaction energy between helium and both hydronium and Zundel cations compared with coupled cluster reference calculations with an energetically converged basis set. The construction and improvement of the potential can be performed in a highly automated way, which opens the door for applications to a variety of reactive molecules to study the effect of solvation on the solute as well as the solute-induced structuring of the solvent. Furthermore, we show that this NNP approach yields very convincing agreement with the coupled cluster reference for properties like many-body spatial and radial distribution functions. This holds for the microsolvation of the protonated water monomer and dimer by a few helium atoms up to their solvation in bulk helium as obtained from path integral simulations at about 1 K.

Small polarons in 2D perovskites

KAUST Repository

Cortecchia, Daniele; Yin, Jun; Birowosuto, Muhammad D.; Lo, Shu-Zee A.; Gurzadyan, Gagik G.; Bruno, Annalisa; Bredas, Jean-Luc; Soci, Cesare

2017-01-01

We demonstrate that white light luminescence in two-dimensional (2D) perovskites stems from photoinduced formation of small polarons confined at specific sites of the inorganic framework in the form of self-trapped electrons and holes. We discuss their application in white light emitting devices and X-ray scintillators.

Small polarons in 2D perovskites

KAUST Repository

Cortecchia, Daniele

2017-11-02

We demonstrate that white light luminescence in two-dimensional (2D) perovskites stems from photoinduced formation of small polarons confined at specific sites of the inorganic framework in the form of self-trapped electrons and holes. We discuss their application in white light emitting devices and X-ray scintillators.

Polarons in advanced materials

CERN Document Server

Alexandrov, Alexandre Sergeevich

2008-01-01

Polarons in Advanced Materials will lead the reader from single-polaron problems to multi-polaron systems and finally to a description of many interesting phenomena in high-temperature superconductors, ferromagnetic oxides, conducting polymers and molecular nanowires. The book divides naturally into four parts. Part I introduces a single polaron and describes recent achievements in analytical and numerical studies of polaron properties in different electron-phonon models. Part II and Part III describe multi-polaron physics, and Part IV describes many key physical properties of high-temperature superconductors, colossal magnetoresistance oxides, conducting polymers and molecular nanowires, which were understood with polarons and bipolarons. The book is written in the form of self-consistent reviews authored by well-established researchers actively working in the field and will benefit scientists and postgraduate students with a background in condensed matter physics and materials sciences.

Polaron binding energy and effective mass in the GaAs film

International Nuclear Information System (INIS)

Wu Zhenhua; Yan Liangxing; Tian Qiang; Li Hua; Liu Bingcan

2012-01-01

The binding energy and effective mass of a polaron in a GaAs film deposited on the Al 0.3 Ga 0.7 As substrate are studied theoretically by using the fractional-dimensional space approach. Our calculations show that the polaron binding energy and mass shift decrease monotonously with increasing the film thickness. For the film thicknesses with L w ≤ 70Å and the substrate thicknesses with L b ≤ 200Å, the different values of the substrate thickness influence the polaron binding energy and mass shift in the GaAs film. The polaron binding energy and mass shift increase monotonously with increasing the substrate thickness. For the film thickness with L w ≥ 70Å or the substrate thicknesses with L b ≤ 200Å, the different values of the substrate thickness have no significant influence on the polaron binding energy and mass shift in the GaAs film deposited on the Al 0.3 Ga 0.7 As substrate.

Excitonic and Polaronic Properties of 2D Hybrid Organic–Inorganic Perovskites

KAUST Repository

Yin, Jun

2017-01-20

We theoretically characterize the unusual white-light emission properties of two-dimensional (2D) hybrid organic inorganic perovskites with an APbX(4) structure (where A is a bidentate organic cation and X = Cl, Br). In addition to band structure calculations including corrections due to spin orbit couplings and electron hole interactions, a computationally intensive molecular cluster approach is exploited to describe the excitonic and polaronic properties of these 2D perovskites at the atomistic level. Upon adding or removing an electron from the neutral systems, we find that strongly localized small polarons form in the 2D clusters. The polaron charge density is distributed over just lattice sites, which is consistent with the calculated large polaron binding energies, on the order of similar to 0.4-1.2 eV.

Neutron diffuse scattering in magnetite due to molecular polarons

International Nuclear Information System (INIS)

Yamada, Y.; Wakabayashi, N.; Nicklow, R.M.

1980-01-01

A detailed neutron diffuse scattering study has been carried out in order to verify a model which describes the property of valence fluctuations in magnetite above T/sub V/. This model assumes the existence of a complex which is composed of two excess electrons and a local displacement mode of oxygens within the fcc primitive cell. The complex is called a molecular polaron. It is assumed that at sufficiently high temperatures there is a random distribution of molecular polarons, which are fluctuating independently by making hopping motions through the crystal or by dissociating into smaller polarons. The lifetime of each molecular polaron is assumed to be long enough to induce an instantaneous strain field around it. Based on this model, the neutron diffuse scattering cross section due to randomly distributed dressed molecular polarons has been calculated. A precise measurement of the quasielastic scattering of neutrons has been carried out at 150 K. The observed results definitely show the characteristics which are predicted by the model calculation and, thus, give evidence for the existence of the proposed molecular polarons. From this standpoint, the Verwey transition of magnetite may be viewed as the cooperative ordering process of dressed molecular polarons. Possible extensions of the model to describe the ordering and the dynamical behavior of the molecular polarons are discussed

Weak coupling polaron and Landau-Zener scenario: Qubits modeling

Science.gov (United States)

Jipdi, M. N.; Tchoffo, M.; Fokou, I. F.; Fai, L. C.; Ateuafack, M. E.

2017-06-01

The paper presents a weak coupling polaron in a spherical dot with magnetic impurities and investigates conditions for which the system mimics a qubit. Particularly, the work focuses on the Landau-Zener (LZ) scenario undergone by the polaron and derives transition coefficients (transition probabilities) as well as selection rules for polaron's transitions. It is proven that, the magnetic impurities drive the polaron to a two-state superposition leading to a qubit structure. We also showed that the symmetry deficiency induced by the magnetic impurities (strong magnetic field) yields to the banishment of transition coefficients with non-stacking states. However, the transition coefficients revived for large confinement frequency (or weak magnetic field) with the orbital quantum numbers escorting transitions. The polaron is then shown to map a qubit independently of the number of relevant states with the transition coefficients lifted as LZ probabilities and given as a function of the electron-phonon coupling constant (Fröhlich constant).

Study of spin-polaron formation in 1D systems

International Nuclear Information System (INIS)

Arredondo, Y.; Navarro, O.; Vallejo, E.

2014-01-01

We study numerically the formation of spin-polarons in low-dimensional systems. We consider a ferromagnetic Kondo lattice model with Hund coupling J H and localized spins interacting antiferromagnetically with coupling constant J. We investigate the ground state phase diagram as a function of the exchange couplings J H and J and as a function of the band filling, since it has been observed that doping either on the ferromagnetic or antiferromagnetic regime lead to formation of magnetic domains [1]. We explore the quasi-particle formation and phase separation using the density-matrix renormalization group method, which is a highly efficient method to investigate quasi-one-dimensional strongly correlated systems

Spin-polaron theory of high-Tc superconductivity: I, spin polarons and high-Tc pairing

International Nuclear Information System (INIS)

Wood, R.F.

1993-06-01

The concept of a spin polaron is introduced and contrasted with the more familiar ionic polaron picture. A brief review of aspects of ionic bipolaronic superconductivity is given with particular emphasis on the real-space pairing and true Bose condensation characteristics. The formation energy of spin polarons is then calculated in analogy with ionic polarons. The spin-flip energy of a Cu spin in an antiferromagnetically aligned CuO 2 plane is discussed. It is shown that the introduction of holes into the CuO 2 planes will always lead to the destruction of long-range AF ordering due to the formation of spin polarons. The pairing of two spin polarons can be expected because of the reestablishment of local (short-range) AF ordering; the magnitude of the pairing energy is estimated using a simplified model. The paper closes with a brief discussion of the formal theory of spin polarons

Giant Optical Polarization Rotation Induced by Spin-Orbit Coupling in Polarons

Science.gov (United States)

Casals, Blai; Cichelero, Rafael; García Fernández, Pablo; Junquera, Javier; Pesquera, David; Campoy-Quiles, Mariano; Infante, Ingrid C.; Sánchez, Florencio; Fontcuberta, Josep; Herranz, Gervasi

2016-07-01

We have uncovered a giant gyrotropic magneto-optical response for doped ferromagnetic manganite La2 /3Ca1 /3MnO3 around the near room-temperature paramagnetic-to-ferromagnetic transition. At odds with current wisdom, where this response is usually assumed to be fundamentally fixed by the electronic band structure, we point to the presence of small polarons as the driving force for this unexpected phenomenon. We explain the observed properties by the intricate interplay of mobility, Jahn-Teller effect, and spin-orbit coupling of small polarons. As magnetic polarons are ubiquitously inherent to many strongly correlated systems, our results provide an original, general pathway towards the generation of magnetic-responsive gigantic gyrotropic responses that may open novel avenues for magnetoelectric coupling beyond the conventional modulation of magnetization.

Study of spin-polaron formation in 1D systems

Energy Technology Data Exchange (ETDEWEB)

Arredondo, Y.; Navarro, O. [Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, 04510 México D.F. (Mexico); Vallejo, E. [Facultad de Ingeniería Mecánica y Eléctrica, Universidad Autónoma de Coahuila, Carretera Torreón-Matamoros Km. 7.5 Ciudad Universitaria, 27276 Torreón, Coahuila (Mexico)

2014-05-15

We study numerically the formation of spin-polarons in low-dimensional systems. We consider a ferromagnetic Kondo lattice model with Hund coupling J{sub H} and localized spins interacting antiferromagnetically with coupling constant J. We investigate the ground state phase diagram as a function of the exchange couplings J{sub H} and J and as a function of the band filling, since it has been observed that doping either on the ferromagnetic or antiferromagnetic regime lead to formation of magnetic domains [1]. We explore the quasi-particle formation and phase separation using the density-matrix renormalization group method, which is a highly efficient method to investigate quasi-one-dimensional strongly correlated systems.

Polaron self-localization in white-light emitting hybrid perovskites

KAUST Repository

Cortecchia, Daniele

2017-02-03

Two-dimensional (2D) perovskites with the general formula APbX are attracting increasing interest as solution processable, white-light emissive materials. Recent studies have shown that their broadband emission is related to the formation of intra-gap colour centres. Here, we provide an in-depth description of the charge localization sites underlying the generation of such radiative centres and their corresponding decay dynamics, highlighting the formation of small polarons trapped within their lattice distortion field. Using a combination of spectroscopic techniques and first-principles calculations to study the white-light emitting 2D perovskites (EDBE)PbCl and (EDBE)PbBr, we infer the formation of Pb , Pb, and X (where X = Cl or Br) species confined within the inorganic perovskite framework. Due to strong Coulombic interactions, these species retain their original excitonic character and form self-trapped polaron-excitons acting as radiative colour centres. These findings are expected to be relevant for a broad class of white-light emitting perovskites with large polaron relaxation energy.

Dynamics of an impurity in a one-dimensional lattice

International Nuclear Information System (INIS)

Massel, F; Kantian, A; Giamarchi, T; Daley, A J; Törmä, P

2013-01-01

We study the non-equilibrium dynamics of an impurity in a harmonic trap that is kicked with a well-defined quasi-momentum, and interacts with a bath of free fermions or interacting bosons in a one-dimensional lattice configuration. Using numerical and analytical techniques we investigate the full dynamics beyond linear response, which allows us to quantitatively characterize states of the impurity in the bath for different parameter regimes. These vary from a tightly bound molecular state in a strongly interacting limit to a polaron (dressed impurity) and a free particle for weak interactions, with composite behaviour in the intermediate regime. These dynamics and different parameter regimes should be readily realizable in systems of cold atoms in optical lattices. (paper)

Tracking polaron generation in electrochemically doped polyaniline thin films

Science.gov (United States)

Kalagi, S. S.; Patil, P. S.

2018-04-01

Electrochemically deposited polyaniline films on ITO substrates have been studied for their optical properties. π-π*transitions inducing the formation of polarons and bipolarons have been studied from the optical spectra. The generation of these quasiparticles and the corresponding quantum of energy stored has been analysed and calculated from the experimental data. The evolution of polaron with increased levels of protonation has been identified and the necessary energy required for the transitions have been explained with the help of band structure diagram.

Observation of Spin-Polarons in a strongly interacting Fermi liquid

Science.gov (United States)

Zwierlein, Martin

2009-03-01

We have observed spin-polarons in a highly imbalanced mixture of fermionic atoms using tomographic RF spectroscopy. Feshbach resonances allow to freely tune the interactions between the two spin states involved. A single spin down atom immersed in a Fermi sea of spin up atoms can do one of two things: For strong attraction, it can form a molecule with exactly one spin up partner, but for weaker interaction it will spread its attraction and surround itself with a collection of majority atoms. This spin down atom ``dressed'' with a spin up cloud constitutes the spin-polaron. We have observed a striking spectroscopic signature of this quasi-particle for various interaction strengths, a narrow peak in the spin down spectrum that emerges above a broad background. The narrow width signals a long lifetime of the spin-polaron, much longer than the collision rate with spin up atoms, as it must be for a proper quasi-particle. The peak position allows to directly measure the polaron energy. The broad pedestal at high energies reveals physics at short distances and is thus ``molecule-like'': It is exactly matched by the spin up spectra. The comparison with the area under the polaron peak allows to directly obtain the quasi-particle weight Z. We observe a smooth transition from polarons to molecules. At a critical interaction strength of 1/kFa = 0.7, the polaron peak vanishes and spin up and spin down spectra exactly match, signalling the formation of molecules. This is the same critical interaction strength found earlier to separate a normal Fermi mixture from a superfluid molecular Bose-Einstein condensate. The spin-polarons determine the low-temperature phase diagram of imbalanced Fermi mixtures. In principle, polarons can interact with each other and should, at low enough temperatures, form a superfluid of p-wave pairs. We will present a first indication for interactions between polarons.

Strong-coupling Bose polarons out of equilibrium: Dynamical renormalization-group approach

Science.gov (United States)

Grusdt, Fabian; Seetharam, Kushal; Shchadilova, Yulia; Demler, Eugene

2018-03-01

When a mobile impurity interacts with a surrounding bath of bosons, it forms a polaron. Numerous methods have been developed to calculate how the energy and the effective mass of the polaron are renormalized by the medium for equilibrium situations. Here, we address the much less studied nonequilibrium regime and investigate how polarons form dynamically in time. To this end, we develop a time-dependent renormalization-group approach which allows calculations of all dynamical properties of the system and takes into account the effects of quantum fluctuations in the polaron cloud. We apply this method to calculate trajectories of polarons following a sudden quench of the impurity-boson interaction strength, revealing how the polaronic cloud around the impurity forms in time. Such trajectories provide additional information about the polaron's properties which are challenging to extract directly from the spectral function measured experimentally using ultracold atoms. At strong couplings, our calculations predict the appearance of trajectories where the impurity wavers back at intermediate times as a result of quantum fluctuations. Our method is applicable to a broader class of nonequilibrium problems. As a check, we also apply it to calculate the spectral function and find good agreement with experimental results. At very strong couplings, we predict that quantum fluctuations lead to the appearance of a dark continuum with strongly suppressed spectral weight at low energies. While our calculations start from an effective Fröhlich Hamiltonian describing impurities in a three-dimensional Bose-Einstein condensate, we also calculate the effects of additional terms in the Hamiltonian beyond the Fröhlich paradigm. We demonstrate that the main effect of these additional terms on the attractive side of a Feshbach resonance is to renormalize the coupling strength of the effective Fröhlich model.

Polaron interaction energies in reduced tungsten trioxide

International Nuclear Information System (INIS)

Iguchi, E.; Salje, E.; Tilley, R.J.D.

1981-01-01

Consideration of the properties of reduced tungsten trioxide suggest that the mobile charge carriers are polarons. As it is uncertain how the presence of polarons will influence the microstructures of the crystallographic shear (CS) planes present in reduced tungsten trioxide we have calculated both the polaron-CS plane and polaron-polaron interaction energy for a variety of circumstances. Three CS plane geometries were considered, (102), (103), and (001) CS plane arrays, and the nominal compositions of the crystals ranged from WO 2 70 to WO 3 0 . The polarons were assumed to have radii from 0.6 to 1.0 nm and the polaron-CS plane electrostatic interaction was assumed to be screened. The results suggest that for the most part the total interaction energy is small and is unlikely to be of major importance in controlling the microstructures found in CS planes. However, at very high polaron densities the interaction energy could be appreciable and may have some influence on the existence range of CS phases

Hall effect driven by non-collinear magnetic polarons in diluted magnetic semiconductors

Science.gov (United States)

Denisov, K. S.; Averkiev, N. S.

2018-04-01

In this letter, we develop the theory of Hall effect driven by non-collinear magnetic textures (topological Hall effect—THE) in diluted magnetic semiconductors (DMSs). We show that a carrier spin-orbit interaction induces a chiral magnetic ordering inside a bound magnetic polaron (BMP). The inner structure of non-collinear BMP is controlled by the type of spin-orbit coupling, allowing us to create skyrmion- (Rashba) or antiskyrmion-like (Dresselhaus) configurations. The asymmetric scattering of itinerant carriers on polarons leads to the Hall response which exists in weak external magnetic fields and at low temperatures. We point out that DMS-based systems allow one to investigate experimentally the dependence of THE both on a carrier spin polarization and on a non-collinear magnetic texture shape.

Lattice relaxation theory of localized excitations in quasi-one-dimensional systems

International Nuclear Information System (INIS)

Wang Chuilin; Su Zhaobin; Yu Lu.

1993-04-01

The lattice relaxation theory developed earlier by Su and Yu for solitons and polarons in conducting polymers is applied to systems with both electron-phonon and electron-electron interactions, described by a single band Peierls-Hubbard model. The localized excitations in the competing bond-order-wave (BOW), charge-density-wave (CDW) and spin-density-wave (SDW) systems show interesting new features in their dynamics. In particular, a non-monotonic dependence of the relaxation rate on the coupling strength is predicted from the theory. The possible connection of this effect with photo-luminescence experiments is discussed. Similar phenomena may occur in other quasi-one-dimensional systems as well. (author). 21 refs, 4 figs

Solitons and polarons in quasi-one dimensional conducting polymers and related materials

International Nuclear Information System (INIS)

Campbell, D.K.

1983-01-01

In recent years it has become increasingly appreciated that fundamentally nonlinear excitations - solitons - play an essential role in an incredible variety of natural systems. These solitons, which frequently exhibit remarkable stability under interactions and perturbations, often dominate the transport, response, or structural properties of the systems in which they occur. In this article, we present an introduction to the solitons that occur in quasi-one-dimensional conducting polymers (synmetals) and related systems. The relevance of this subject to molecular electronic devices is twofold. First, many of these materials have molecular structures similar to possible prototype molecular switches. Second, to understand in detail how a molecular electronic device could work, it is essential to have a broad perspective on the nature of possible excitations in a variety of natural and synthetic molecular materials. 51 references

Dynamics of photogenerated polarons and polaron pairs in P3HT thin films

Czech Academy of Sciences Publication Activity Database

Menšík, Miroslav; Pfleger, Jiří; Toman, Petr

2017-01-01

Roč. 677, 1 June (2017), s. 87-91 ISSN 0009-2614 R&D Projects: GA MŠk(CZ) LO1507 Institutional support: RVO:61389013 Keywords : poly(3-hexyl thiophene) * transient absorption spectroscopy * polaron and polaron pairs Subject RIV: CD - Macromolecular Chemistry OBOR OECD: Polymer science Impact factor: 1.815, year: 2016

Theory of one-dimensional hopping motion of a heavy particle interacting with phonons by different couplings

Science.gov (United States)

Itai, K.

1987-02-01

Two models which describe one-dimensional hopping motion of a heavy particle interacting with phonons are discussed. Model A corresponds to hopping in 1D metals or to the polaron problem. In model B the momentum dependence of the particle-phonon coupling is proportional to k-1/2. The scaling equations show that only in model B does localization occur for a coupling larger than a critical value. In the localization region this model shows close analogy to the Caldeira-Leggett model for macroscopic quantum tunneling.

Semiclassical and quantum polarons in crystalline acetanilide

Science.gov (United States)

Hamm, P.; Tsironis, G. P.

2007-08-01

Crystalline acetanilide is a an organic solid with peptide bond structure similar to that of proteins. Two states appear in the amide I spectral region having drastically different properties: one is strongly temperature dependent and disappears at high temperatures while the other is stable at all temperatures. Experimental and theoretical work over the past twenty five years has assigned the former to a selftrapped state while the latter to an extended free exciton state. In this article we review the experimental and theoretical developments on acetanilide paying particular attention to issues that are still pending. Although the interpretation of the states is experimentally sound, we find that specific theoretical comprehension is still lacking. Among the issues that that appear not well understood is the effective dimensionality of the selftrapped polaron and free exciton states.

Spin-polarons and high-Tc superconductivity

International Nuclear Information System (INIS)

Wood, R.F.

1994-03-01

The spin-polaron concept is introduced in analogy to ionic and electronic polarons and the assumptions underlying the author's approach to spin-polaron mediated high-T c superconductivity are discussed. Elementary considerations about the spin-polaron formation energy are reviewed and the possible origin of the pairing mechanism illustrated schematically. The electronic structure of the CuO 2 planes is treated from the standpoint of antiferromagnetic band calculations that lead directly to the picture of holes predominantly on the oxygen sublattice in a Mott-Hubbard/charge transfer insulator. Assuming the holes to be described in a Bloch representation but with the effective mass renormalized by spin-polaron formation, equations for the superconducting gap, Δ, and transition temperature, T c , are developed and the symmetry of Δ discussed. After further simplifications, T c is calculated as a function of the carrier concentration, x. It is shown that the calculated behavior of T c (x) follows the experimental results closely and leads to a natural explanation of the effects of under- and over-doping. The paper concludes with a few remarks about the evidence for the carriers being fermions (polarons) or bosons (bipolarons)

Formation of spin-polarons in the ferromagnetic Kondo lattice model away from half-filling

International Nuclear Information System (INIS)

Arredondo, Y; Navarro, O; Vallejo, E; Avignon, M

2012-01-01

Even though realistic one-dimensional experiments in the field of half-metallic semiconductors are not at hand yet, we are interested in the underlying fundamental physics. In this regard we study a one-dimensional ferromagnetic Kondo lattice model, a model in which a conduction band is coupled ferromagnetically to a background of localized d moments with coupling constant J H , and investigate the T = 0 phase diagram as a function of the antiferromagnetic interaction J between the localized moments and the band-filling n, since it has been observed that doping of the compounds has led to formation of magnetic domains. We explore the spin-polaron formation by looking at the nearest-neighbour correlation functions in the spin and charge regimes for which we use the density matrix renormalization group method, which is a highly efficient method to investigate quasi-one-dimensional strongly correlated systems. (paper)

Hole polaron-polaron interaction in transition metal oxides and its limit to p-type doping

Science.gov (United States)

Chen, Shiyou; Wang, Lin-Wang

2014-03-01

Traditionally the origin of the poor p-type conductivity in some transition metal oxides (TMOs) was attributed to the limited hole concentration: the charge-compensating donor defects, such as oxygen vacancies and cation interstitials, can form spontaneously as the Fermi energy shifts down to near the valence band maximum. Besides the thermodynamic limit to the hole concentration, the limit to the hole mobility can be another possible reason, e.g., the hole carrier can form self-trapped polarons with very low carrier mobility. Although isolated hole polarons had been found in some TMOs, the polaron-polaron interaction is not well-studied. Here we show that in TMOs such as TiO2 and V2O5, the hole polarons prefer to bind with each other to form bipolarons, which are more stable than free hole carriers or separated polarons. This pushes the hole states upward into the conduction band and traps the holes. The rise of the Fermi energy suppresses the spontaneous formation of the charge-compensating donor defects, so the conventional mechanism becomes ineffective. Since it can happen in the impurity-free TMO lattices, independent of any extrinsic dopant, it acts as an intrinsic and general limit to the p-type conductivity in these TMOs. This material is based upon work performed by the JCAP, a US DOE Energy Innovation Hub, the NSFC (No. 61106087 and 91233121) and special funds for major state basic research (No. 2012CB921401).

Effect of base-pair inhomogeneities on charge transport along the DNA molecule, mediated by twist and radial polarons

International Nuclear Information System (INIS)

Palmero, F; Archilla, J F R; Hennig, D; Romero, F R

2004-01-01

Some recent results for a three-dimensional, semi-classical, tight-binding model for DNA show that there are two types of polarons, namely radial and twist polarons, which can transport charge along the DNA molecule. However, the existence of two types of base pairs in real DNA makes it crucial to find out if charge transport also exists in DNA chains with different base pairs. In this paper, we address this problem in its simple case, a homogeneous chain except for a single different base pair, which we call a base-pair inhomogeneity, and its effect on charge transport. Radial polarons experience either reflection or trapping. However, twist polarons are good candidates for charge transport along real DNA. This transport is also very robust with respect to weak parametric and diagonal disorder

Diagrams in the polaron model

International Nuclear Information System (INIS)

Smondyrev, M.A.

1985-01-01

The perturbation theory for the polaron energy is systematically treated on the diagrammatic basis. Feynman diagrams being constructed allow to calculate the polaron energy up to the third order in powers of the coupling constant. Similar calculations are performed for the average number of virtual phonons

Observation of Spin Polarons in a Tunable Fermi Liquid of Ultracold Atoms

Science.gov (United States)

Zwierlein, Martin

2009-05-01

We have observed spin polarons, dressed spin down impurities in a spin up Fermi sea of ultracold atoms via tomographic RF spectroscopy. Feshbach resonances allow to freely tune the interactions between the two spin states involved. A single spin down atom immersed in a Fermi sea of spin up atoms can do one of two things: For strong attraction, it can form a molecule with exactly one spin up partner, but for weaker interaction it will spread its attraction and surround itself with a collection of majority atoms. This spin down atom dressed with a spin up cloud constitutes the spin- or Fermi polaron. We have observed a striking spectroscopic signature of this quasi-particle for various interaction strengths, a narrow peak in the spin down spectrum that emerges above a broad background. The spectra allow us to directly measure the polaron energy and the quasi-particle residue Z. The polarons are found to be only weakly interacting with each other, and can thus be identified with the quasi-particles of Landau's Fermi liquid theory. At a critical interaction strength, we observe a transition from spin one-half polarons to spin zero molecules. At this point the Fermi liquid undergoes a phase transition into a superfluid Bose liquid.

Large polarons in lead halide perovskites

OpenAIRE

Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan; Joshi, Prakriti P.; Mosconi, Edoardo; Jones, Skyler C.; De Angelis, Filippo; Zhu, X.-Y.

2017-01-01

Lead halide perovskites show marked defect tolerance responsible for their excellent optoelectronic properties. These properties might be explained by the formation of large polarons, but how they are formed and whether organic cations are essential remain open questions. We provide a direct time domain view of large polaron formation in single-crystal lead bromide perovskites CH3NH3PbBr3 and CsPbBr3. We found that large polaron forms predominantly from the deformation of the PbBr3 ? framewor...

Magnetic-field induced bistability in a quasi-one-dimensional semiconductor microcavity

International Nuclear Information System (INIS)

Zhang, Chuanyi; Zhang, Weifeng

2015-01-01

We theoretically study the magnetic-field induced bistability in a quasi-one-dimensional semiconductor microcavity. A critical magnetic field is obtained, and the bistability appears if a magnetic field is greater than the critical value. For a positive energy detuning of the pump from the bare exciton polaritons, one bistability loop first emerges, then it divides into two loops, and finally one of them vanishes with the increasing magnetic field. This phenomenon originates from the magnetic-field modulated interactions for opposite spins. In the variational process, there are two important effects: one is a logic gate with a small variation of the excitation laser, and the other is a spin texture like skyrmion and this texture is periodic if the energy detuning varies periodically in real space, which is useful for designing the spin-dependent optoelectronic devices. - Highlights: • We study the bistability induced by a magnetic field in a microcavity. • One bistability loop can divide into two, and then the two loops return to one. • A spin texture like skyrmion and logic gate arise in the variation of bistability loop

Al-bound hole polarons in TiO2

International Nuclear Information System (INIS)

Stashans, Arvids; Bermeo, Sthefano

2009-01-01

Changes in the structural and electronic properties of TiO 2 (anatase and rutile) due to the Al-doping are studied using a quantum-chemical approach based on the Hartree-Fock theory. The formation of hole polarons trapped at oxygen sites near the Al impurity has been discovered and their spatial configuration are discussed. The occurrence of well-localized one-center hole polarons in rutile may influence its photocatalytic activity. Optical absorption energy for this hole center is obtained, 0.4 eV, using the ΔSCF approach.

Disentangling overlapping high-field EPR spectra of organic radicals: Identification of light-induced polarons in the record fullerene-free solar cell blend PBDB-T:ITIC

Science.gov (United States)

Van Landeghem, Melissa; Maes, Wouter; Goovaerts, Etienne; Van Doorslaer, Sabine

2018-03-01

We present a combined high-field EPR and DFT study of light-induced radicals in the bulk heterojunction blend of PBDB-T:ITIC, currently one of the highest efficiency non-fullerene donor:acceptor combinations in organic photovoltaics. We demonstrate two different approaches for disentangling the strongly overlapping high-field EPR spectra of the positive and negative polarons after charge separation: (1) relaxation-filtered field-swept EPR based on the difference in T1 spin-relaxation times and (2) field-swept EDNMR-induced EPR by exploiting the presence of 14N hyperfine couplings in only one of the radical species, the small molecule acceptor radical. The approach is validated by light-induced EPR spectra on related blends and the spectral assignment is underpinned by DFT computations. The broader applicability of the spectral disentangling methods is discussed.

Asymptotic dependence of Gross–Tulub polaron ground-state energy in the strong coupling region

Directory of Open Access Journals (Sweden)

N.I. Kashirina

2017-12-01

Full Text Available The properties of translationally invariant polaron functional have been investigated in the region of strong and extremely strong coupling. It has been shown that the Gross–Tulub polaron functional obtained earlier using the methods of field theory was derived only for the region , where is the Fröhlich constant of the electron-phonon coupling. Various representations of exact and approximate polaron functionals have been considered. Asymptotic dependences of the polaron energy have been obtained using a functional extending the Gross–Tulub functional to the region of extremely strong coupling. The asymptotic dependence of polaron energies for an extremely strong coupling are (for the one-parameter variational function fk, and (for a two-parameter function . It has been shown that the virial theorem 1:3:4 holds for the two-parameter function . Minimization of the approximate functional obtained by expanding the exact Gross–Tulub functional in a series on leads to a quadratic dependence of the polaron energy. This approximation is justified for . For a two-parameter function , the corresponding dependence has the form . However, the use of approximate functionals, in contrast to the strict variational procedure, when the exact polaron functional varies, does not guarantee obtaining the upper limit for the polaron energy.

Large polarons in lead halide perovskites

Science.gov (United States)

Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan; Joshi, Prakriti P.; Mosconi, Edoardo; Jones, Skyler C.; De Angelis, Filippo; Zhu, X.-Y.

2017-01-01

Lead halide perovskites show marked defect tolerance responsible for their excellent optoelectronic properties. These properties might be explained by the formation of large polarons, but how they are formed and whether organic cations are essential remain open questions. We provide a direct time domain view of large polaron formation in single-crystal lead bromide perovskites CH3NH3PbBr3 and CsPbBr3. We found that large polaron forms predominantly from the deformation of the PbBr3− frameworks, irrespective of the cation type. The difference lies in the polaron formation time, which, in CH3NH3PbBr3 (0.3 ps), is less than half of that in CsPbBr3 (0.7 ps). First-principles calculations confirm large polaron formation, identify the Pb-Br-Pb deformation modes as responsible, and explain quantitatively the rate difference between CH3NH3PbBr3 and CsPbBr3. The findings reveal the general advantage of the soft [PbX3]− sublattice in charge carrier protection and suggest that there is likely no mechanistic limitations in using all-inorganic or mixed-cation lead halide perovskites to overcome instability problems and to tune the balance between charge carrier protection and mobility. PMID:28819647

Disentangling overlapping high-field EPR spectra of organic radicals: Identification of light-induced polarons in the record fullerene-free solar cell blend PBDB-T:ITIC.

Science.gov (United States)

Van Landeghem, Melissa; Maes, Wouter; Goovaerts, Etienne; Van Doorslaer, Sabine

2018-03-01

We present a combined high-field EPR and DFT study of light-induced radicals in the bulk heterojunction blend of PBDB-T:ITIC, currently one of the highest efficiency non-fullerene donor:acceptor combinations in organic photovoltaics. We demonstrate two different approaches for disentangling the strongly overlapping high-field EPR spectra of the positive and negative polarons after charge separation: (1) relaxation-filtered field-swept EPR based on the difference in T 1 spin-relaxation times and (2) field-swept EDNMR-induced EPR by exploiting the presence of 14 N hyperfine couplings in only one of the radical species, the small molecule acceptor radical. The approach is validated by light-induced EPR spectra on related blends and the spectral assignment is underpinned by DFT computations. The broader applicability of the spectral disentangling methods is discussed. Copyright © 2018 Elsevier Inc. All rights reserved.

Polaronic and dressed molecular states in orbital Feshbach resonances

Science.gov (United States)

Xu, Junjun; Qi, Ran

2018-04-01

We consider the impurity problem in an orbital Feshbach resonance (OFR), with a single excited clock state | e ↑⟩ atom immersed in a Fermi sea of electronic ground state | g ↓⟩. We calculate the polaron effective mass and quasi-particle residue, as well as the polaron to molecule transition. By including one particle-hole excitation in the molecular state, we find significant correction to the transition point. This transition point moves toward the BCS side for increasing particle densities, which suggests that the corresponding many-body physics is similar to a narrow resonance.

Al-bound hole polarons in TiO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Stashans, Arvids, E-mail: arvids@utpl.edu.ec [Grupo de Fisicoquimica de Materiales, Instituto de Quimica Aplicada, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Bermeo, Sthefano [Grupo de Fisicoquimica de Materiales, Instituto de Quimica Aplicada, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)] [Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

2009-09-18

Changes in the structural and electronic properties of TiO{sub 2} (anatase and rutile) due to the Al-doping are studied using a quantum-chemical approach based on the Hartree-Fock theory. The formation of hole polarons trapped at oxygen sites near the Al impurity has been discovered and their spatial configuration are discussed. The occurrence of well-localized one-center hole polarons in rutile may influence its photocatalytic activity. Optical absorption energy for this hole center is obtained, 0.4 eV, using the {Delta}SCF approach.

Transport and ordering of polarons in CER manganites PrCaMnO

International Nuclear Information System (INIS)

Schramm, S; Hoffmann, J; Jooss, Ch

2008-01-01

The temperature-dependent resistivity and the colossal resistance effect induced by strong electric fields of the small-band Pr 1-x Ca x MnO 3 (PCMO) manganites are analysed with respect to the influence of the Ca doping, post-annealing, the prehistory of the electric stimulation, and the physical dimensions of the sample. Despite the phase separation between charge and orbital ordered and disordered phases, PCMO reveals the properties of a homogeneous medium with a conductivity governed by the hopping of small polarons if the electric field is not too strong. In contrast, high electric fields induce a structural transition which gives rise to a glassy behaviour in the transient regime. In the low resistance state the small activation energy of charge carrier hopping implies a transition to large polaron hopping

Polaron Self-localization in White-light Emitting Hybrid Perovskites

OpenAIRE

Cortecchia, Daniele; Yin, Jun; Bruno, Annalisa; Lo, Shu-Zee Alencious; Gurzadyan, Gagik G.; Mhaisalkar, Subodh; Brédas, Jean-Luc; Soci, Cesare

2016-01-01

Two-dimensional (2D) perovskites with general formula $APbX_4$ are attracting increasing interest as solution processable, white-light emissive materials. Recent studies have shown that their broadband emission is related to the formation of intra-gap color centers; however, the nature and dynamics of the emissive species have remained elusive. Here we show that the broadband photoluminescence of the 2D perovskites $(EDBE)PbCl_4$ and $(EDBE)PbBr_4$ stems from the localization of small polaron...

Magnetic polarons in a nonequilibrium polariton condensate

Science.gov (United States)

Mietki, Paweł; Matuszewski, Michał

2017-09-01

We consider a condensate of exciton polaritons in a diluted magnetic semiconductor microcavity. Such a system may exhibit magnetic self-trapping in the case of sufficiently strong coupling between polaritons and magnetic ions embedded in the semiconductor. We investigate the effect of the nonequilibrium nature of exciton polaritons on the physics of the resulting self-trapped magnetic polarons. We find that multiple polarons can exist at the same time, and we derive a critical condition for self-trapping that is different from the one predicted previously in the equilibrium case. Using the Bogoliubov-de Gennes approximation, we calculate the excitation spectrum and provide a physical explanation in terms of the effective magnetic attraction between polaritons, mediated by the ion subsystem.

Method of T-products in polaron theory

International Nuclear Information System (INIS)

Bogolubov, N.N. Jr.; Kurbatov, A.M.; Kireev, A.N.

1985-11-01

T-products method is used for the investigation of equilibrium thermodynamic properties of Frohlich's model in polaron theory. Polaron free energy at finite temperatures is calculated on the basis of Bogolubov's variational principle. A trial function is chosen in the most general form corresponding to arbitrary number of oscillators harmonically interacting with electron. The upper bound to the polaron ground state energy in limiting case of weak interaction and low temperatures is obtained and investigated in detail. It is shown that the result becomes more exact by increasing the number of oscillators. (author)

Multiphonon generation during photodissociation of slow Landau-Pekar polarons

International Nuclear Information System (INIS)

Myasnikov, E. N.; Myasnikova, A. E.; Mastropas, Z. P.

2006-01-01

The spectra of the low-temperature photodissociation (photoionization) of Landau-Pekar polarons are calculated using the theory of quantum-coherent states and a new method of variation with respect to the parameters of phonon vacuum deformation. It is shown that the final polaron states upon photodissociation may have different numbers of phonons produced in a single dissociation event and different momenta of charge carriers. The spectrum of optical absorption related to the photodissociation of polarons exhibits a superposition of bands corresponding to various numbers of phonons formed as a result of dissociation of a single polaron. Due to a large width of the energy region corresponding to the final states of charge carriers, the halfwidth of each band is on the order of the energy of polaron coupling and is much greater than the phonon energy. For this reason, the individual phonon bands exhibit strong overlap. The very broad and, probably, structureless band formed as a result of the superposition of all these components begins at an energy equal to the sum of the polaron coupling energy (E p ) and the phonon energy. This band has a maximum at a frequency of about 5.6E p /ℎ and a halfwidth on the order of 5.6E p /ℎ at a unit effective mass (m* = m e ) of band electrons. For an effective charge carrier mass within m* = (1-3)m e , the energy of the polaron band maximum can be estimated as 5E p with an error of about 10%, and the halfwidth falls within 3.4E p 1/2 p . The multiphonon character of this band is related to a decay of the phonon condensate after the escape of charge carrier from a polaron. Such polarons are likely to be observed in the spectra of complex metal oxides, including high-temperature superconductors. Examples of such polaron bands in the reported absorption and photoconductivity spectra of nonstoichiometric cuprates, manganites, nickelates, and titanates are presented. A theory of the formation of Landau-Pekar polarons with the

Polaron as the extended particle model

International Nuclear Information System (INIS)

Kochetov, E.A.; Kuleshov, S.P.; Smondyrev, M.A.

1977-01-01

The polaron (a moving electron with concomitant lattice distortion) mass and energy are calculated. The problem of finding the Green function in the polaron model is solved. A number of the simplest approximations corresponding to the approximation in the picture of straight-line paths is considered. The case of strong coupling requires more detailed study of the particle motion in the effective field, caused by the significant polarization of vacuum near the particle. As a consequence, a more complex approximation of functional integrals is required. A variation method is used in this case. The bound state of a polaron interacting not only with photons, but also with some external classical field is investigated as well. A classical potential is considered as an example

Bi-Polaron Condensation in High Tc Superconductors

International Nuclear Information System (INIS)

Ranninger, J.

1995-01-01

On the basis of optical measurements-, photoemission-, EXAFS- and neutron scattering-experiments we conclude that itinerant valence electrons coexist with localized bi-polarons.Entering the metallic phase upon chemical doping, a charge transfer between the two electronic subsystems is triggered off. We show that as the temperature is lowered towards Tc this process leads to a delocalization of bi-polarons due to a precursor effect of superfluidity of those bi-polarons. Upon entering the superconducting phase, these bipolarons ultimately condense into a superfluid state which is expected to largely determine the superconducting properties of high Tc materials. (authors)

Small polaron hopping conduction in samples of ceramic La1.4Sr1.6Mn2O7.06

International Nuclear Information System (INIS)

Nakatsugawa, H.; Iguchi, E.; Jung, W.H.; Munakata, F.

1999-01-01

The ceramic sample of La 1.4 Sr 1.6 Mn 2 O 7.06 exhibits the metal-insulator transition and a negative magnetoresistance in the vicinity of the Curie temperature (T C ∼ 100 K). The dc magnetic susceptibility between 100 K and 280 K is nearly constant and decreases gradually with increasing temperature above 280 K. The measurements of dc resistivity and the thermoelectric power indicate that small polaron hopping conduction takes place at T > 280 K. The spin ordering due to the two-dimensional d x 2 -y 2 state occurring at T > 280 K is directly related to the hopping conduction above 280 K, although the spin ordering due to the one-dimensional d 3z 2 -r 2 state takes place at T > T C . The two-dimensional d x 2 -y 2 state extending within the MnO 2 sheets starts to narrow and leads to the carrier localisation at 280 K. The effective number of holes in this sample estimated from the thermoelectric power is considerably smaller than the nominal value. This indicates that the small polaron hopping conduction takes place predominantly within the in-plane MnO 2 sheets. A discussion is given of the experimental results of the ceramic sample of La 2/3 Ca 1/3 MnO 2.98 . Copyright (1999) CSIRO Australia

Polarons in acetanilide

Science.gov (United States)

Scott, Alwyn C.; Bigio, Irving J.; Johnston, Clifford T.

1989-06-01

The best available data are presented of the integrated intensity of the 1650-cm-1 band in crystalline acetanilide as a function of temperature. A concise theory of polaron states is presented and used to interpret the data.

Small-polaron formation and motion in magnetic semiconductors

International Nuclear Information System (INIS)

Emin, D.

1979-01-01

The fundamental physical processes associated with small-polaron formation are described with various magnetic semi-conductors being cited as examples. Attention is then directed toward the mechanisms of charge transfer and small-polaron hopping motion in magnetic semiconductors

Screening effect on the polaron by surface plasmons

Science.gov (United States)

Xu, Xiaoying; Xu, Xiaoshan; Seal, Katyayani; Guo, Hangwen; Shen, Jian; Low Dimensional Materials Physics, Oak Ridge National Lab Team; University of Tennessee Team; Physics Department, Fudan University Team

2011-03-01

Surface plasmons occur when the conduction electrons at a metal/dielectric interface resonantly interact with external electromagnetic fields. While surface plasmons in vicinity of a polaron in the dielectric material, a strong screening effect on polaron characteristics is introduced. In this work, we observed the reduction of polarons in multiferroic LuFe2O4, which is mainly contributed by surface plasmons. Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy.

Mechanism of small-polaron formation in the biferroic YCrO{sub 3} doped with calcium

Energy Technology Data Exchange (ETDEWEB)

Duran, A., E-mail: dural@cnyn.unam.mx [Universidad Nacional Autonoma de Mexico, Centro de Nanociencias y Nanotecnologia, Apartado Postal 41, C.P. 22800, Ensenada, B.C. (Mexico); Verdin, E. [Universidad de Sonora, Departamento de Fisica, Apartado Postal 1626, Hermosillo, Sonora C.P. 8300 (Mexico); Escamilla, R.; Morales, F.; Escudero, R. [Universidad Nacional Autonoma de Mexico, Instituto de Investigaciones en Materiales, Apartado Postal 70-360, Mexico D.F. 04510 (Mexico)

2012-04-16

Highlights: Black-Right-Pointing-Pointer The Ca doped in the YCrO3 matrix was analyzed by means of complete structural, magnetic and electric properties. Black-Right-Pointing-Pointer E{sub act} deduced by Arrhenius' Law suggests small-polarons as conduction mechanisms in pristine and doped sample. Black-Right-Pointing-Pointer Local non-centrosymmetry in pristine sample is proposed as responsible of small polarons formation. Black-Right-Pointing-Pointer A mechanism of formation of small polarons is proposed supported by experimental evidence. Black-Right-Pointing-Pointer The structural distortion caused by the Ca doped in the YCrO3 matrix is harmful to the Ferroic properties. - Abstract: The effects of Ca substitutions on the structure, magnetism and electrical properties of YCrO{sub 3} ceramics are investigated by X-ray diffraction, magnetic susceptibility and electrical conductivity measurements. The cell volume decrease occurs through the change from Cr(III) to Cr(IV) as a result of the charge compensation of the Ca doping. No changes are observed in the antiferromagnetic transition temperature while strong changes are observed in the transport measurements due to Ca content. The increase of the electrical conductivity as well as the decrease of the activation energy is caused by the formation of the small-polarons localized in the O-Cr-O lattice distortion. The origin of small-polarons in the undoped sample is different in nature from the calcium doped. 'Local non-centrosymmetry' is the source of the small-polaron formation in undoped sample, while the change from Cr(III) to Cr(IV) through the charge compensation of Ca(II) in the Y(III) site is the source of small-polarons formations. The decrease of the average bond length Cr-O as well as effective moments in the paramagnetic state and the increase of the electrical conductivity are clear evidence that the Ca doping induces localized polarons, which in turn, these quasiparticles move from site to

Importance of polaron effects for charge carrier mobility above and ...

Indian Academy of Sciences (India)

It is shown that the scattering of polaronic charge carriers and bosonic Cooper pairs at acoustic and optical phonons are responsible for the charge carrier mobility above and below the PG temperature. We show that the energy scales of the binding energies of large polarons and polaronic Cooper pairs can be identified by ...

Partial solvation parameters and LSER molecular descriptors

International Nuclear Information System (INIS)

Panayiotou, Costas

2012-01-01

Graphical abstract: The one-to-one correspondence of LSER molecular descriptors and partial solvation parameters (PSPs) for propionic acid. Highlights: ► Quantum-mechanics based development of a new QSPR predictive method. ► One-to-one correspondence of partial solvation parameters and LSER molecular descriptors. ► Development of alternative routes for the determination of partial solvation parameters and solubility parameters. ► Expansion and enhancement of solubility parameter approach. - Abstract: The partial solvation parameters (PSP) have been defined recently, on the basis of the insight derived from modern quantum chemical calculations, in an effort to overcome some of the inherent restrictions of the original definition of solubility parameter and expand its range of applications. The present work continues along these lines and introduces two new solvation parameters, the van der Waals and the polarity/refractivity ones, which may replace both of the former dispersion and polar PSPs. Thus, one may use either the former scheme of PSPs (dispersion, polar, acidic, and basic) or, equivalently, the new scheme (van der Waals, polarity/refractivity, acidic, basic). The new definitions are made in a simple and straightforward manner and, thus, the strength and appeal of the widely accepted concept of solubility parameter is preserved. The inter-relations of the various PSPs are critically discussed and their values are tabulated for a variety of common substances. The advantage of the new scheme of PSPs is the bridge that makes with the corresponding Abraham’s LSER descriptors. With this bridge, one may exchange information between PSPs, LSER experimental scales, and quantum mechanics calculations such as via the COSMO-RS theory. The proposed scheme is a predictive one and it is applicable to, both, homo-solvated and hetero-solvated compounds. The new scheme is tested for the calculation of activity coefficients at infinite dilution, for octanol

Revealing the Solvation Structure and Dynamics of Carbonate Electrolytes in Lithium-Ion Batteries by Two-Dimensional Infrared Spectrum Modeling.

Science.gov (United States)

Liang, Chungwen; Kwak, Kyungwon; Cho, Minhaeng

2017-12-07

Carbonate electrolytes in lithium-ion batteries play a crucial role in conducting lithium ions between two electrodes. Mixed solvent electrolytes consisting of linear and cyclic carbonates are commonly used in commercial lithium-ion batteries. To understand how the linear and cyclic carbonates introduce different solvation structures and dynamics, we performed molecular dynamics simulations of two representative electrolyte systems containing either linear or cyclic carbonate solvents. We then modeled their two-dimensional infrared (2DIR) spectra of the carbonyl stretching mode of these carbonate molecules. We found that the chemical exchange process involving formation and dissociation of lithium-ion/carbonate complexes is responsible for the growth of 2DIR cross peaks with increasing waiting time. In addition, we also found that cyclic carbonates introduce faster dynamics of dissociation and formation of lithium-ion/carbonate complexes than linear carbonates. These findings provide new insights into understanding the lithium-ion mobility and its interplay with solvation structure and ultrafast dynamics in carbonate electrolytes used in lithium-ion batteries.

Small polaron hopping in magnetic semiconductors

International Nuclear Information System (INIS)

Emin, D.; Liu, N.L.H.

1978-01-01

In a number of magnetic insulators it has been hypothesized that the charge carriers form small polarons. The transfer of an electron between magnetic sites and how the magnetic nature of the material affects the rate which characterizes small-polaron hops between magnetic sites were studied. The basic transfer processes are addressed from a many-electron point in which the itinerant electron is treated as indistinguishable from those which contribute unpaired spins at the magnetic sites

Small-polaron model of light atom diffusion

International Nuclear Information System (INIS)

Emin, D.

1977-01-01

A number of researchers have treated the diffusion of light interstitials in metals in strict analogy with the theory for the hopping diffusion of electrons in low-mobility insulators. In other words, these authors view the diffusion of light atoms as simply being an example of small-polaron hopping motion. In this paper the motion of a small polaron is introduced, and the mechanism of its motion is described. The experimental results are then succinctly presented. Next the physical assumptions implicit in the theory are compared with the situation which is believed to characterize the existence and motion of light interstitial atoms in metals. Concomitantly, the modifications of the small-polaron theory required in applying it to light atom diffusion are ennumerated

Big magnetoresistance: magnetic polarons

International Nuclear Information System (INIS)

Teresa, J.M. de; Ibarra, M.R.

1997-01-01

By using several macro and microscopic experimental techniques we have given evidence for magnetoresistance in manganese oxides caused by the effect of the magnetic field on the magnetic polarons. (Author) 3 refs

Properties of a Bound Polaron under a Perpendicular Magnetic Field

International Nuclear Information System (INIS)

Liu Jia; Chen Ziyu; Xiao Jinglin; Huo Shufen

2007-01-01

We investigate the influence of a perpendicular magnetic field on a bound polaron near the interface of a polar-polar semiconductor with Rashba effect. The external magnetic field strongly changes the ground state binding energy of the polaron and the Rashba spin-orbit (SO) interaction originating from the inversion asymmetry in the heterostructure splits the ground state binding energy of the bound polaron. In this paper, we have shown how the ground state binding energy will be with the change of the external magnetic field, the location of a single impurity, the wave vector of the electron and the electron areal density, taking into account the SO coupling. Due to the presence of the phonons, whose energy gives negative contribution to the polaron's, the spin-splitting states of the bound polaron are more stable, and we find that in the condition of week magnetic field, the Zeeaman effect can be neglected.

Influence of Mg doping on the behaviour of polaronic light-induced absorption in LiNbO3

International Nuclear Information System (INIS)

Conradi, D.; Merschjann, C.; Schoke, B.; Imlau, M.; Corradi, G.; Polgar, K.

2008-01-01

Transient light-induced absorption changes α li (t), caused by optically generated small polarons, are investigated in LiNbO 3 :Mg below and above the optical-damage-resistance threshold (ODRT). The lifetime of α li (t) is reduced by three orders of magnitude above the ODRT while a significantly enhanced amplitude α max li is observed in the infrared. Our observations are in full accordance with the predictions of microscopic models for the ODRT, namely the removal of Nb Li antisite defects upon incorporation of Mg ions, and an enhanced dark conductivity. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (Abstract Copyright [2008], Wiley Periodicals, Inc.)

MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force Extrapolation.

Science.gov (United States)

Omelyan, Igor; Kovalenko, Andriy

2015-04-14

We developed a generalized solvation force extrapolation (GSFE) approach to speed up multiple time step molecular dynamics (MTS-MD) of biomolecules steered with mean solvation forces obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model with the Kovalenko-Hirata closure). GSFE is based on a set of techniques including the non-Eckart-like transformation of coordinate space separately for each solute atom, extension of the force-coordinate pair basis set followed by selection of the best subset, balancing the normal equations by modified least-squares minimization of deviations, and incremental increase of outer time step in motion integration. Mean solvation forces acting on the biomolecule atoms in conformations at successive inner time steps are extrapolated using a relatively small number of best (closest) solute atomic coordinates and corresponding mean solvation forces obtained at previous outer time steps by converging the 3D-RISM-KH integral equations. The MTS-MD evolution steered with GSFE of 3D-RISM-KH mean solvation forces is efficiently stabilized with our optimized isokinetic Nosé-Hoover chain (OIN) thermostat. We validated the hybrid MTS-MD/OIN/GSFE/3D-RISM-KH integrator on solvated organic and biomolecules of different stiffness and complexity: asphaltene dimer in toluene solvent, hydrated alanine dipeptide, miniprotein 1L2Y, and protein G. The GSFE accuracy and the OIN efficiency allowed us to enlarge outer time steps up to huge values of 1-4 ps while accurately reproducing conformational properties. Quasidynamics steered with 3D-RISM-KH mean solvation forces achieves time scale compression of conformational changes coupled with solvent exchange, resulting in further significant acceleration of protein conformational sampling with respect to real time dynamics. Overall, this provided a 50- to 1000-fold effective speedup of conformational sampling for these systems, compared to conventional MD

Effects of Polaron and Quantum Confinement on the Nonlinear Optical Properties in a GaAs/Ga1-xAlxAs Quantum Well Wire

Directory of Open Access Journals (Sweden)

L. Caroline Sugirtham

2014-01-01

Full Text Available The binding energy of a polaron confined in a GaAs/Ga1-xAlxAs quantum well wire is calculated within the framework of the variational technique and Lee-Low Pines approach. The polaron-induced photoionization cross section as a function of normalized photon energy for a on-centre donor impurity in the quantum wire is investigated. The oscillator strength with the geometrical effect is studied taking into account the polaron effects in a GaAs/Ga0.8Al0.2As quantum well wire. The effect of polaron on the third-order susceptibility of third harmonic generation is studied. Our theoretical results are shown to be in good agreement with previous investigations.

Finite temperature dynamics of a Holstein polaron: The thermo-field dynamics approach

Science.gov (United States)

Chen, Lipeng; Zhao, Yang

2017-12-01

Combining the multiple Davydov D2 Ansatz with the method of thermo-field dynamics, we study finite temperature dynamics of a Holstein polaron on a lattice. It has been demonstrated, using the hierarchy equations of motion method as a benchmark, that our approach provides an efficient, robust description of finite temperature dynamics of the Holstein polaron in the simultaneous presence of diagonal and off-diagonal exciton-phonon coupling. The method of thermo-field dynamics handles temperature effects in the Hilbert space with key numerical advantages over other treatments of finite-temperature dynamics based on quantum master equations in the Liouville space or wave function propagation with Monte Carlo importance sampling. While for weak to moderate diagonal coupling temperature increases inhibit polaron mobility, it is found that off-diagonal coupling induces phonon-assisted transport that dominates at high temperatures. Results on the mean square displacements show that band-like transport features dominate the diagonal coupling cases, and there exists a crossover from band-like to hopping transport with increasing temperature when including off-diagonal coupling. As a proof of concept, our theory provides a unified treatment of coherent and incoherent transport in molecular crystals and is applicable to any temperature.

The Bogolubov Representation of the Polaron Model and Its Completely Integrable RPA-Approximation

International Nuclear Information System (INIS)

Bogolubov, Nikolai N. Jr.; Prykarpatsky, Yarema A.; Ghazaryan, Anna A.

2009-12-01

The polaron model in ionic crystal is studied in the N. Bogolubov representation using a special RPA-approximation. A new exactly solvable approximated polaron model is derived and described in detail. Its free energy at finite temperature is calculated analytically. The polaron free energy in the constant magnetic field at finite temperature is also discussed. Based on the structure of the N. Bogolubov unitary transformed polaron Hamiltonian a very important new result is stated: the full polaron model is exactly solvable. (author)

Dynamics of the optically-induced properties of a small-polaronic glass

International Nuclear Information System (INIS)

Emin, D.

1979-01-01

The relaxation and recombination of an electronic excitation created by the absorption of a super-band-gap photon is considered for a system in which excitons and charge carriers find it energetically favorable to self-trap. The notions of a barrier to self-trapping, a short-range repulsion between electrons and holes, and the electromodulation of the small-polaron absorption band play a central role in this discussion. The results are consistent with experiments on chalcogenide glasses

Molecular behavior of zero-dimensional perovskites

KAUST Repository

Yin, Jun

2017-12-16

Low-dimensional perovskites offer a rare opportunity to investigate lattice dynamics and charge carrier behavior in bulk quantum-confined solids, in addition to them being the leading materials in optoelectronic applications. In particular, zero-dimensional (0D) inorganic perovskites of the Cs4PbX6 (X = Cl, Br, or I) kind have crystal structures with isolated lead halide octahedra [PbX6]4− surrounded by Cs+ cations, allowing the 0D crystals to exhibit the intrinsic properties of an individual octahedron. Using both experimental and theoretical approaches, we studied the electronic and optical properties of the prototypical 0D perovskite Cs4PbBr6. Our results underline that this 0D perovskite behaves akin to a molecule, demonstrating low electrical conductivity and mobility as well as large polaron binding energy. Density functional theory calculations and transient absorption measurements of Cs4PbBr6 perovskite films reveal the polaron band absorption and strong polaron localization features of the material. A short polaron lifetime of ~2 ps is observed in femtosecond transient absorption experiments, which can be attributed to the fast lattice relaxation of the octahedra and the weak interactions among them.

Ground state energy of a polaron in a superlattice

International Nuclear Information System (INIS)

Mensah, S.Y.; Allotey, F.K.A.; Nkrumah, G.; Mensah, N.G.

2000-10-01

The ground state energy of a polaron in a superlattice was calculated using the double-time Green functions. The effective mass of the polaron along the planes perpendicular to the superlattice axis was also calculated. The dependence of the ground state energy and the effective mass along the planes perpendicular to the superlattice axis on the electron-phonon coupling constant α and on the superlattice parameters (i.e. the superlattice period d and the bandwidth Δ) were studied. It was observed that if an infinite square well potential is assumed, the ground state energy of the polaron decreases (i.e. becomes more negative) with increasing α and d, but increases with increasing Δ. For small values of α, the polaron ground state energy varies slowly with Δ, becoming approximately constant for large Δ. The effective mass along the planes perpendicular to the superlattice axis was found to be approximately equal to the mass of an electron for all typical values of α, d and Δ. (author)

Polaron binding energy in polymers: poly[methyl(phenyl)silylene

Czech Academy of Sciences Publication Activity Database

Nožár, Juraj; Nešpůrek, Stanislav; Šebera, Jakub

2012-01-01

Roč. 18, č. 2 (2012), s. 623-629 ISSN 1610-2940 R&D Projects: GA AV ČR KAN400720701 Institutional research plan: CEZ:AV0Z40500505 Keywords : polaron * polaron binding energy * polysilane Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.984, year: 2012

Importance of polaron effects for charge carrier mobility above and ...

Indian Academy of Sciences (India)

Orifjon Ganiev

2017-05-30

May 30, 2017 ... sizes and effective masses are large polarons. According ... nating metallic and insulating domains with mobile ... The mobile polaronic carriers are con- ..... [51] T Kondo, Y Hamaya, A D Palczewski, T Takeuchi, J S Wen,.

Watching the Solvation of Atoms in Liquids One Solvent Molecule at a Time

Science.gov (United States)

Bragg, Arthur E.; Glover, William J.; Schwartz, Benjamin J.

2010-06-01

We use mixed quantum-classical molecular dynamics simulations and ultrafast transient hole-burning spectroscopy to build a molecular-level picture of the motions of solvent molecules around Na atoms in liquid tetrahydrofuran. We find that even at room temperature, the solvation of Na atoms occurs in discrete steps, with the number of solvent molecules nearest the atom changing one at a time. This explains why the rate of solvent relaxation differs for different initial nonequilibrium states, and reveals how the solvent helps determine the identity of atomic species in liquids.

Thermodynamic functions of ion solvation in normal alcohols of aliphatic series

International Nuclear Information System (INIS)

Sergeeva, I.A.

1978-01-01

Thermodynamic functions of ion solvation of alkali, alkaline earth metals and halogenides in 9 alcohols are calculated using the earlier suggested method. It is shown that summary values are in good accord with experimental ones, the deviations do not surpass 0-5%, solvation energies of one and the same electrolyte in the series of n-alcohols do not change, enthalpy and entropy of solvation increase from lower alcohols to higher ones

Polaron-mediated surface reconstruction in the reduced Rutile TiO2 (110) surface

Science.gov (United States)

Reticcioli, Michele; Setvin, Martin; Hao, Xianfeng; Diebold, Ulrike; Franchini, Cesare

The role of polarons is of key importance for the understanding of the fundamental properties and functionalities of TiO2. We use density functional theory with an on-site Coulomb interaction and molecular dynamics to study the formation and dynamics of small polarons in the reduced rutile (110) surface. We show that excess electrons donated by oxygen-vacancies (VO) form mobile small polarons that hop easily in subsurface and surface Ti-sites. The polaron formation becomes more favorable by increasing the VO concentration level (up to 20%) due to the progressively lower energy cost needed to distort the lattice. However, at higher VO concentration the shortening of the averaged polaron-polaron distance leads to an increased Coulomb repulsion among the trapped charges at the Ti-sites, which weakens this trend. This instability is overtaken by means of a structural 1 × 2 surface reconstruction, characterized by a distinctively more favorable polaron distribution. The calculations are validated by a direct comparison with experimental AFM and STM data. Our study identifies a fundamentally novel mechanism to drive surface reconstructions and resolves a long standing issue on the origin of the reconstruction in rutile (110) surface.

Trapping, self-trapping and the polaron family

International Nuclear Information System (INIS)

Stoneham, A M; Gavartin, J; Shluger, A L; Kimmel, A V; Ramo, D Munoz; Roennow, H M; Aeppli, G; Renner, C

2007-01-01

The earliest ideas of the polaron recognized that the coupling of an electron to ionic vibrations would affect its apparent mass and could effectively immobilize the carrier (self-trapping). We discuss how these basic ideas have been generalized to recognize new materials and new phenomena. First, there is an interplay between self-trapping and trapping associated with defects or with fluctuations in an amorphous solid. In high dielectric constant oxides, like HfO 2 , this leads to oxygen vacancies having as many as five charge states. In colossal magnetoresistance manganites, this interplay makes possible the scanning tunnelling microscopy (STM) observation of polarons. Second, excitons can self-trap and, by doing so, localize energy in ways that can modify the material properties. Third, new materials introduce new features, with polaron-related ideas emerging for uranium dioxide, gate dielectric oxides, Jahn-Teller systems, semiconducting polymers and biological systems. The phonon modes that initiate self-trapping can be quite different from the longitudinal optic modes usually assumed to dominate. Fourth, there are new phenomena, like possible magnetism in simple oxides, or with the evolution of short-lived polarons, like muons or excitons. The central idea remains that of a particle whose properties are modified by polarizing or deforming its host solid, sometimes profoundly. However, some of the simpler standard assumptions can give a limited, indeed misleading, description of real systems, with qualitative inconsistencies. We discuss representative cases for which theory and experiment can be compared in detail

Correlation between excited d-orbital electron lifetime in polaron dynamics and coloration of WO3 upon ultraviolet exposure

Science.gov (United States)

Lee, Young-Ahn; Han, Seung-Ik; Rhee, Hanju; Seo, Hyungtak

2018-05-01

Polarons have been suggested to explain the mechanism of the coloration of WO3 induced by UV light. However, despite the many experimental results that support small polarons as a key mechanism, direct observation of the carrier dynamics of polarons have yet to be reported. Here, we investigate the correlation between the electronic structure and the coloration of WO3 upon exposure to UV light in 5% H2/N2 gas and, more importantly, reveal photon-induced excited d-electron generation/relaxation via the W5+ oxidation state. The WO3 is fabricated by radio-frequency magnetron sputtering. X-ray diffraction patterns show that prepared WO3 is amorphous. Optical bandgap of 3.1 eV is measured by UV-vis before and after UV light. The results of Fourier transform infrared and Raman exhibit pristine WO3 is formed with surface H2O. The colored WO3 shows reduced state of W5+ state (34.3 eV) by using X-ray photoelectron spectroscopy. The valence band maximum of WO3 after UV light in H2 is shifted from mid gap to shallow donor by using ultraviolet photoelectron spectroscopy. During the exploration of the carrier dynamics, pump (700 nm)-probe (1000 nm) spectroscopy at the femtosecond scale was used. The results indicated that electron-phonon relaxation of UV-irradiated WO3, which is the origin of the polaron-induced local surface plasmonic effect, is dominant, resulting in slow decay (within a few picoseconds); in contrast, pristine WO3 shows fast decay (less than a picosecond). Accordingly, the long photoinduced carrier relaxation is ascribed to the prolonged hot-carrier lifetime in reduced oxides resulting in a greater number of free d-electrons and, therefore, more interactions with the W5+ sub-gap states.

Solvation thermodynamics

CERN Document Server

Ben-Naim, Arieh

1987-01-01

This book deals with a subject that has been studied since the beginning of physical chemistry. Despite the thousands of articles and scores of books devoted to solvation thermodynamics, I feel that some fundamen­ tal and well-established concepts underlying the traditional approach to this subject are not satisfactory and need revision. The main reason for this need is that solvation thermodynamics has traditionally been treated in the context of classical (macroscopic) ther­ modynamics alone. However, solvation is inherently a molecular pro­ cess, dependent upon local rather than macroscopic properties of the system. Therefore, the starting point should be based on statistical mechanical methods. For many years it has been believed that certain thermodynamic quantities, such as the standard free energy (or enthalpy or entropy) of solution, may be used as measures of the corresponding functions of solvation of a given solute in a given solvent. I first challenged this notion in a paper published in 1978 b...

One-Dimensionality and Whiteness

Science.gov (United States)

Calderon, Dolores

2006-01-01

This article is a theoretical discussion that links Marcuse's concept of one-dimensional society and the Great Refusal with critical race theory in order to achieve a more robust interrogation of whiteness. The author argues that in the context of the United States, the one-dimensionality that Marcuse condemns in "One-Dimensional Man" is best…

Quantum fluctuations of D5d polarons on C60 molecules

International Nuclear Information System (INIS)

Wang Chui-Lin; Wang Wenzheng; Liu Yuliang; Su Zhaobin; Yu Lu.

1994-06-01

The dynamic Jahn-Teller splitting of the six equivalent D 5d polarons due to quantum fluctuations is studied in the framework of the Bogoliubov-de Gennes formalism. The tunneling induced level splittings are determined to be 2 T 1u + 2 T 2u and 1 A g + 1 H g for C 1- 60 and C -2 60 , respectively, which should give rise to observable effects in experiments. (author). 17 refs, 2 tabs

Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: Accelerating with advanced extrapolation of effective solvation forces

International Nuclear Information System (INIS)

Omelyan, Igor; Kovalenko, Andriy

2013-01-01

We develop efficient handling of solvation forces in the multiscale method of multiple time step molecular dynamics (MTS-MD) of a biomolecule steered by the solvation free energy (effective solvation forces) obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model complemented with the Kovalenko-Hirata closure approximation). To reduce the computational expenses, we calculate the effective solvation forces acting on the biomolecule by using advanced solvation force extrapolation (ASFE) at inner time steps while converging the 3D-RISM-KH integral equations only at large outer time steps. The idea of ASFE consists in developing a discrete non-Eckart rotational transformation of atomic coordinates that minimizes the distances between the atomic positions of the biomolecule at different time moments. The effective solvation forces for the biomolecule in a current conformation at an inner time step are then extrapolated in the transformed subspace of those at outer time steps by using a modified least square fit approach applied to a relatively small number of the best force-coordinate pairs. The latter are selected from an extended set collecting the effective solvation forces obtained from 3D-RISM-KH at outer time steps over a broad time interval. The MTS-MD integration with effective solvation forces obtained by converging 3D-RISM-KH at outer time steps and applying ASFE at inner time steps is stabilized by employing the optimized isokinetic Nosé-Hoover chain (OIN) ensemble. Compared to the previous extrapolation schemes used in combination with the Langevin thermostat, the ASFE approach substantially improves the accuracy of evaluation of effective solvation forces and in combination with the OIN thermostat enables a dramatic increase of outer time steps. We demonstrate on a fully flexible model of alanine dipeptide in aqueous solution that the MTS-MD/OIN/ASFE/3D-RISM-KH multiscale method of molecular dynamics

A new DFT approach to model small polarons in oxides with proper account for long-range polarization

Science.gov (United States)

Kokott, Sebastian; Levchenko, Sergey V.; Scheffler, Matthias; Theory Department Team

In this work, we address two important challenges in the DFT description of small polarons (excess charges localized within one unit cell): sensitivity to the errors in exchange-correlation (XC) treatment and finite-size effects in supercell calculations. The polaron properties are obtained using a modified neutral potential-energy surface (PES). Using the hybrid HSE functional and considering the whole range 0 Deutsche Forschungsgemeinschaft).

Dipole moments of molecules solvated in helium nanodroplets

International Nuclear Information System (INIS)

Stiles, Paul L.; Nauta, Klaas; Miller, Roger E.

2003-01-01

Stark spectra are reported for hydrogen cyanide and cyanoacetylene solvated in helium nanodroplets. The goal of this study is to understand the influence of the helium solvent on measurements of the permanent electric dipole moment of a molecule. We find that the dipole moments of the helium solvated molecules, calculated assuming the electric field is the same as in vacuum, are slightly smaller than the well-known gas-phase dipole moments of HCN and HCCCN. A simple elliptical cavity model quantitatively accounts for this difference, which arises from the dipole-induced polarization of the helium

First-principles supercell calculations of small polarons with proper account for long-range polarization effects

Science.gov (United States)

Kokott, Sebastian; Levchenko, Sergey V.; Rinke, Patrick; Scheffler, Matthias

2018-03-01

We present a density functional theory (DFT) based supercell approach for modeling small polarons with proper account for the long-range elastic response of the material. Our analysis of the supercell dependence of the polaron properties (e.g., atomic structure, binding energy, and the polaron level) reveals long-range electrostatic effects and the electron–phonon (el–ph) interaction as the two main contributors. We develop a correction scheme for DFT polaron calculations that significantly reduces the dependence of polaron properties on the DFT exchange-correlation functional and the size of the supercell in the limit of strong el–ph coupling. Using our correction approach, we present accurate all-electron full-potential DFT results for small polarons in rocksalt MgO and rutile TiO2.

The polaron problem and the Boltzmann equation

International Nuclear Information System (INIS)

Devreese, J.

1979-01-01

A mobility theory for the Feynman polaron is developed. It is shown that the Boltzmann equation for polarons is valid for weak coupling and not too high electric fields. The analytical results indicate that for E → 0 the relaxation time approximation is valid. A comparison is made of three methods to calculate the mobility in a linear electron transport theory. An approximation to the Kubo formula, a mobility calculation using path integrals by Feynman and a calculation based on the displaced Maxwell distribution function are considered. The three methods lead to equivalent results in the weak scattering and small electric field limit

Two Impurities in a Bose-Einstein Condensate: From Yukawa to Efimov Attracted Polarons

Science.gov (United States)

Naidon, Pascal

2018-04-01

The well-known Yukawa and Efimov potentials are two different mediated interaction potentials. The first one arises in quantum field theory from the exchange of virtual particles. The second one is mediated by a real particle resonantly interacting with two other particles. This Letter shows how two impurities immersed in a Bose-Einstein condensate can exhibit both phenomena. For a weak attraction with the condensate, the two impurities form two polarons that interact through a weak Yukawa attraction mediated by virtual excitations. For a resonant attraction with the condensate, the exchanged excitation becomes a real boson and the mediated interaction changes to a strong Efimov attraction that can bind the two polarons. The resulting bipolarons turn into in-medium Efimov trimers made of the two impurities and one boson. Evidence of this physics could be seen in ultracold mixtures of atoms.

Absolute instability of polaron mode in semiconductor magnetoplasma

Science.gov (United States)

Paliwal, Ayushi; Dubey, Swati; Ghosh, S.

2018-01-01

Using coupled mode theory under hydrodynamic regime, a compact dispersion relation is derived for polaron mode in semiconductor magnetoplasma. The propagation and amplification characteristics of the wave are explored in detail. The analysis deals with the behaviour of anomalous threshold and amplification derived from dispersion relation, as function of external parameters like doping concentration and applied magnetic field. The results of this investigation are hoped to be useful in understanding electron-longitudinal optical phonon interplay in polar n-type semiconductor plasmas under the influence of coupled collective cyclotron excitations. The best results in terms of smaller threshold and higher gain of polaron mode could be achieved by choosing moderate doping concentration in the medium at higher magnetic field. For numerical appreciation of the results, relevant data of III-V n-GaAs compound semiconductor at 77 K is used. Present study provides a qualitative picture of polaron mode in magnetized n-type polar semiconductor medium duly shined by a CO2 laser.

Singlet and triplet polaron relaxation in doubly charged self-assembled quantum dots

International Nuclear Information System (INIS)

Grange, T; Zibik, E A; Ferreira, R; Bastard, G; Carpenter, B A; Phillips, P J; Stehr, D; Winnerl, S; Helm, M; Steer, M J; Hopkinson, M; Cockburn, J W; Skolnick, M S; Wilson, L R

2007-01-01

Polaron relaxation in self-assembled InAs/GaAs quantum dot samples containing 2 electrons per dot is studied using far-infrared, time-resolved pump-probe measurements for transitions between the s-like ground and p-like first excited conduction band states. Spin-flip transitions between singlet and triplet states are observed experimentally in the decay of the absorption bleaching, which shows a clear biexponential dependence. The initial fast decay (∼30 ps) is associated with the singlet polaron decay, while the decay component with the longer time constant (∼5 ns) corresponds to the excited state triplet lifetime. The results are explained by considering the intrinsic Dresselhaus spin-orbit interaction, which induces spin-flip transitions by acoustic phonon emission or phonon anharmonicity. We have calculated the spin-flip decay times, and good agreement is obtained between the experiment and the simulation of the pump-probe signal. Our results demonstrate the importance of spin-mixing effects for intraband energy relaxation in InAs/GaAs quantum dots

Where do ions solvate?

Indian Academy of Sciences (India)

We study a simple model of ionic solvation inside a water cluster. The cluster is modeled as a spherical dielectric continuum. It is found that unpolarizable ions always prefer the bulk solvation. On the other hand, for polarizable ions, there exists a critical value of polarization above which surface solvation becomes ...

Solvatochromism and preferential solvation of 1,4-dihydroxy-2,3-dimethyl-9,10-anthraquinone by UV-vis absorption and laser-induced fluorescence measurements

Science.gov (United States)

Sasirekha, V.; Vanelle, P.; Terme, T.; Ramakrishnan, V.

2008-12-01

Solvation characteristics of 1,4-dihydroxy-2,3-dimethyl-9,10-anthraquinone ( 1) in pure and binary solvent mixtures have been studied by UV-vis absorption spectroscopy and laser-induced fluorescence techniques. The binary solvent mixtures used as CCl 4 (tetrachloromethane)-DMF ( N, N-dimethylformamide), AN (acetonitrile)-DMSO (dimethylsulfoxide), CHCl 3 (chloroform)-DMSO, CHCl 3-MeOH (methanol), and MeOH-DMSO. The longest wavelength band of 1 has been studied in pure solvents as well as in binary solvent mixtures as a function of the bulk mole fraction. The Vis absorption band maxima show an unusual blue shift with increasing solvent polarity. The emission maxima of 1 show changes with varying the pure solvents and the composition in the case of binary solvent mixtures. Non-ideal solvation characteristics are observed in all binary solvent mixtures. It has been observed that the quantity [ ν-(Xν+Xν)] serves as a measure of the extent of preferential solvation, where ν˜ and X are the position of band maximum in wavenumbers (cm -1) and the bulk mole fraction values, respectively. The preferential solvation parameters local mole fraction ( X2L), solvation index ( δs2), and exchange constant ( k12) are evaluated.

A self-consistent theory of the magnetic polaron

International Nuclear Information System (INIS)

Marvakov, D.I.; Kuzemsky, A.L.; Vlahov, J.P.

1984-10-01

A finite temperature self-consistent theory of magnetic polaron in the s-f model of ferromagnetic semiconductors is developed. The calculations are based on the novel approach of the thermodynamic two-time Green function methods. This approach consists in the introduction of the ''irreducible'' Green functions (IGF) and derivation of the exact Dyson equation and exact self-energy operator. It is shown that IGF method gives a unified and natural approach for a calculation of the magnetic polaron states by taking explicitly into account the damping effects and finite lifetime. (author)

Polarons induced electronic transport, dielectric relaxation and magnetodielectric coupling in spin frustrated Ba{sub 2}FeWO{sub 6}

Energy Technology Data Exchange (ETDEWEB)

Pezhumkattil Palakkal, Jasnamol [Academy of Scientific and Innovative Research (AcSIR), CSIR—National Institute for Interdisciplinary Science and Technology (CSIR-NIIST) Campus, Trivandrum 695 019 (India); Materials Science and Technology Division, National Institute for Interdisciplinary Science and Technology, CSIR, Trivandrum 695 019 (India); Lekshmi, P. Neenu; Thomas, Senoy [Materials Science and Technology Division, National Institute for Interdisciplinary Science and Technology, CSIR, Trivandrum 695 019 (India); Valant, Matjaz [Materials Research Laboratory, University of Nova Gorica, Nova Gorica 5000 (Slovenia); Suresh, K.G. [Department of Physics, Indian Institute of Technology Bombay, Mumbai 400 076 (India); Varma, Manoj Raama, E-mail: manoj@niist.res.in [Academy of Scientific and Innovative Research (AcSIR), CSIR—National Institute for Interdisciplinary Science and Technology (CSIR-NIIST) Campus, Trivandrum 695 019 (India); Materials Science and Technology Division, National Institute for Interdisciplinary Science and Technology, CSIR, Trivandrum 695 019 (India)

2016-04-15

Highlights: • Ordered double perovskite Ba{sub 2}FeWO{sub 6} synthesized in reducing atmosphere possess a tetragonal I4/m crystal structure with mixed valent Fe/W cations. • Ba{sub 2}FeWO{sub 6} has an antiferromagnetic structure with T{sub N} at 19 K. • Insulating Ba{sub 2}FeWO{sub 6} shows different conducting mechanisms at different temperature regions and dielectric relaxation. • The polarons invoked by the mixed valence state of cations and their disordered arrangements are solely responsible for the various physical phenomena observed in Ba{sub 2}FeWO{sub 6}. - Abstract: Mixed valent double perovskite Ba{sub 2}FeWO{sub 6}, with tetragonal crystal structure, synthesized in a highly controlled reducing atmosphere, shows antiferromagnetic transition at T{sub N} = 19 K. A cluster glass-like transition is observed around 30 K arising from the competing interactions between inhomogeneous magnetic states. The structural distortion leads to the formation of polarons that are not contributing to DC conduction below charge ordering temperature, T{sub CO} = 279 K. Above T{sub CO}, small polarons will start to hop by exploiting thermal energy and participate in the conduction mechanism. The polarons are also responsible for the dielectric relaxor behavior, in which the dielectric relaxation time follows non-linearity in temperature as proposed by Fulcher. The material also exhibits a small room temperature magnetoresistance of 1.7% at 90 kOe. An intrinsic magnetodielectric coupling of ∼4% near room temperature and at lower temperatures, as well as an extrinsic magnetodielectric coupling change from +4% to −6% at around 210 K are reported.

Solvation pressure as real pressure: I. Ethanol and starch under negative pressure

CERN Document Server

Uden, N W A V; Faux, D A; Tanczos, A C; Howlin, B; Dunstan, D J

2003-01-01

The reality of the solvation pressure generated by the cohesive energy density of liquids is demonstrated by three methods. Firstly, the Raman spectrum of ethanol as a function of cohesive energy density (solvation pressure) in ethanol-water and ethanol-chloroform mixtures is compared with the Raman spectrum of pure ethanol under external hydrostatic pressure and the solvation pressure and hydrostatic pressure are found to be equivalent for some transitions. Secondly, the bond lengths of ethanol are calculated by molecular dynamics modelling for liquid ethanol under pressure and for ethanol vapour. The difference in bond lengths between vapour and liquid are found to be equivalent to the solvation pressure for the C-H sub 3 , C-H sub 2 and O-H bond lengths, with discrepancies for the C-C and C-O bond lengths. Thirdly, the pressure-induced gelation of potato starch is measured in pure water and in mixtures of water and ethanol. The phase transition pressure varies in accordance with the change in solvation pre...

Gross–Tulub polaron functional in the region of intermediate and strong coupling

Directory of Open Access Journals (Sweden)

N.I. Kashirina

2017-10-01

Full Text Available Properties of the polaron functional obtained as a result of averaging the Fröhlich Hamiltonian on the translation-invariant function have been investigated. The polaron functional can be represented in two different forms. It has been shown that the functional of translationally invariant Gross–Tulub polaron cannot be applied in the strong coupling region, where the real part of the complex quantity takes negative values. The function coincides in its structure with the dynamic susceptibility of degenerate electron gas. The necessary condition for obtaining correct results is investigation of the region of admissible values of the Gross–Tulub functional depending on properties of the function , variational parameters, and the electron-phonon interaction parameter α (Fröhlich coupling constant. A simple and exact formula for the recoil energy of the translationally invariant polaron has been derived, which makes it possible to extend the range of admissible values of the parameters of the electron-phonon interaction to the region of extremely strong coupling (α > 10, where . Numerical investigation of different forms of polaron functionals obtained using the field theory methods has been carried out.

Polaronic transport in polysilanes

Czech Academy of Sciences Publication Activity Database

Nešpůrek, Stanislav; Nožár, Juraj; Kadashchuk, A.; Fishchuk, I. I.

2009-01-01

Roč. 193, č. 1 (2009), s. 1-4 ISSN 1742-6588. [International Conference on Electron Dynamics in Semiconductors, Optoelectronics and Nanostructures /16./. Montpellier, 24.08.2009-28.08.2009] R&D Projects: GA AV ČR IAA100100622; GA AV ČR KAN400720701 Institutional research plan: CEZ:AV0Z40500505 Keywords : polaronic transport * polysilanes * charge carrier mobility Subject RIV: CD - Macromolecular Chemistry

ONE-DIMENSIONAL AND TWO-DIMENSIONAL LEADERSHIP STYLES

Directory of Open Access Journals (Sweden)

Nikola Stefanović

2007-06-01

Full Text Available In order to motivate their group members to perform certain tasks, leaders use different leadership styles. These styles are based on leaders' backgrounds, knowledge, values, experiences, and expectations. The one-dimensional styles, used by many world leaders, are autocratic and democratic styles. These styles lie on the two opposite sides of the leadership spectrum. In order to precisely define the leadership styles on the spectrum between the autocratic leadership style and the democratic leadership style, leadership theory researchers use two dimensional matrices. The two-dimensional matrices define leadership styles on the basis of different parameters. By using these parameters, one can identify two-dimensional styles.

One barbiturate and two solvated thiobarbiturates containing the triply hydrogen-bonded ADA/DAD synthon, plus one ansolvate and three solvates of their coformer 2,4-diaminopyrimidine.

Science.gov (United States)

Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael

2016-09-01

A path to new synthons for application in crystal engineering is the replacement of a strong hydrogen-bond acceptor, like a C=O group, with a weaker acceptor, like a C=S group, in doubly or triply hydrogen-bonded synthons. For instance, if the C=O group at the 2-position of barbituric acid is changed into a C=S group, 2-thiobarbituric acid is obtained. Each of the compounds comprises two ADA hydrogen-bonding sites (D = donor and A = acceptor). We report the results of cocrystallization experiments of barbituric acid and 2-thiobarbituric acid, respectively, with 2,4-diaminopyrimidine, which contains a complementary DAD hydrogen-bonding site and is therefore capable of forming an ADA/DAD synthon with barbituric acid and 2-thiobarbituric acid. In addition, pure 2,4-diaminopyrimidine was crystallized in order to study its preferred hydrogen-bonding motifs. The experiments yielded one ansolvate of 2,4-diaminopyrimidine (pyrimidine-2,4-diamine, DAPY), C4H6N4, (I), three solvates of DAPY, namely 2,4-diaminopyrimidine-1,4-dioxane (2/1), 2C4H6N4·C4H8O2, (II), 2,4-diaminopyrimidine-N,N-dimethylacetamide (1/1), C4H6N4·C4H9NO, (III), and 2,4-diaminopyrimidine-1-methylpyrrolidin-2-one (1/1), C4H6N4·C5H9NO, (IV), one salt of barbituric acid, viz. 2,4-diaminopyrimidinium barbiturate (barbiturate is 2,4,6-trioxopyrimidin-5-ide), C4H7N4(+)·C4H3N2O3(-), (V), and two solvated salts of 2-thiobarbituric acid, viz. 2,4-diaminopyrimidinium 2-thiobarbiturate-N,N-dimethylformamide (1/2) (2-thiobarbiturate is 4,6-dioxo-2-sulfanylidenepyrimidin-5-ide), C4H7N4(+)·C4H3N2O2S(-)·2C3H7NO, (VI), and 2,4-diaminopyrimidinium 2-thiobarbiturate-N,N-dimethylacetamide (1/2), C4H7N4(+)·C4H3N2O2S(-)·2C4H9NO, (VII). The ADA/DAD synthon was succesfully formed in the salt of barbituric acid, i.e. (V), as well as in the salts of 2-thiobarbituric acid, i.e. (VI) and (VII). In the crystal structures of 2,4-diaminopyrimidine, i.e. (I)-(IV), R2(2)(8) N-H...N hydrogen-bond motifs are preferred and, in two

[Experimental and computation studies of polar solvation

International Nuclear Information System (INIS)

1990-01-01

This report from the Pennsylvania State University contains seven sections: (1) radiative rate effects in solvatlvatochromic probes; (2) intramolecular charge transfer reactions; (3) Solvation dynamics in low temperature alcohols; (4) Ionic solvation dynamics; (5) solvation and proton-transfer dynamics in 7-azaindole; (6) computer simulations of solvation dynamics; (7) solvation in supercritical fluids. 20 refs., 11 figs

Hydrophilic Solvation Dominates the Terahertz Fingerprint of Amino Acids in Water.

Science.gov (United States)

Esser, Alexander; Forbert, Harald; Sebastiani, Federico; Schwaab, Gerhard; Havenith, Martina; Marx, Dominik

2018-02-01

Spectroscopy in the terahertz frequency regime is a sensitive tool to probe solvation-induced effects in aqueous solutions. Yet, a systematic understanding of spectral lineshapes as a result of distinct solvation contributions remains terra incognita. We demonstrate that modularization of amino acids in terms of functional groups allows us to compute their distinct contributions to the total terahertz response. Introducing the molecular cross-correlation analysis method provides unique access to these site-specific contributions. Equivalent groups in different amino acids lead to look-alike spectral contributions, whereas side chains cause characteristic but additive complexities. Specifically, hydrophilic solvation of the zwitterionic groups in valine and glycine leads to similar terahertz responses which are fully decoupled from the side chain. The terahertz response due to H-bonding within the large hydrophobic solvation shell of valine turns out to be nearly indistinguishable from that in bulk water in direct comparison to the changes imposed by the charged functional groups that form strong H-bonds with their hydration shells. Thus, the hydrophilic groups and their solvation shells dominate the terahertz absorption difference, while on the same intensity scale, the influence of hydrophobic water can be neglected.

Cohesive motion in one-dimensional flocking

International Nuclear Information System (INIS)

Dossetti, V

2012-01-01

A one-dimensional rule-based model for flocking, which combines velocity alignment and long-range centering interactions, is presented and studied. The induced cohesion in the collective motion of the self-propelled agents leads to unique group behavior that contrasts with previous studies. Our results show that the largest cluster of particles, in the condensed states, develops a mean velocity slower than the preferred one in the absence of noise. For strong noise, the system also develops a non-vanishing mean velocity, alternating its direction of motion stochastically. This allows us to address the directional switching phenomenon. The effects of different sources of stochasticity on the system are also discussed. (paper)

Electron localization, polarons and clustered states in manganites

International Nuclear Information System (INIS)

Mannella, N.

2004-01-01

Full text: A recent multi-spectroscopic study of prototypical colossal magnetoresistance (CMR) compounds La 1-x Sr x MnO 3 (LSMO, x = 0.3, 0.4) using photoemission (PE), x-ray absorption (XAS), x-ray emission (XES) and extended x-ray absorption e structure (EXAFS) has exposed a dramatic change in the electronic structure on crossing the ferromagnetic-to-paramagnetic transition temperature (T C ). In particular, this investigation revealed an increase of the Mn magnetic moment by ca. 1 Bohr magneton and charge transfer to the Mn atom on crossing T C concomitant with the presence of Jahn-Teller distortions, thus providing direct evidence of lattice polaron formation. These results thus challenge the belief of some authors that the LSMO compounds are canonical double-exchange (DE) systems in which polaron formation is unimportant, and thus help to unify the theoretical description of the CMR oxides. The relationship of these data to other recent work suggesting electron localization, polarons and phase separation, along with additional measurements of magnetic susceptibility indicating the formation of ferromagnetic clusters in the metallic paramagnetic state above T C will be discussed

Breaking the polar-nonpolar division in solvation free energy prediction.

Science.gov (United States)

Wang, Bao; Wang, Chengzhang; Wu, Kedi; Wei, Guo-Wei

2018-02-05

Implicit solvent models divide solvation free energies into polar and nonpolar additive contributions, whereas polar and nonpolar interactions are inseparable and nonadditive. We present a feature functional theory (FFT) framework to break this ad hoc division. The essential ideas of FFT are as follows: (i) representability assumption: there exists a microscopic feature vector that can uniquely characterize and distinguish one molecule from another; (ii) feature-function relationship assumption: the macroscopic features, including solvation free energy, of a molecule is a functional of microscopic feature vectors; and (iii) similarity assumption: molecules with similar microscopic features have similar macroscopic properties, such as solvation free energies. Based on these assumptions, solvation free energy prediction is carried out in the following protocol. First, we construct a molecular microscopic feature vector that is efficient in characterizing the solvation process using quantum mechanics and Poisson-Boltzmann theory. Microscopic feature vectors are combined with macroscopic features, that is, physical observable, to form extended feature vectors. Additionally, we partition a solvation dataset into queries according to molecular compositions. Moreover, for each target molecule, we adopt a machine learning algorithm for its nearest neighbor search, based on the selected microscopic feature vectors. Finally, from the extended feature vectors of obtained nearest neighbors, we construct a functional of solvation free energy, which is employed to predict the solvation free energy of the target molecule. The proposed FFT model has been extensively validated via a large dataset of 668 molecules. The leave-one-out test gives an optimal root-mean-square error (RMSE) of 1.05 kcal/mol. FFT predictions of SAMPL0, SAMPL1, SAMPL2, SAMPL3, and SAMPL4 challenge sets deliver the RMSEs of 0.61, 1.86, 1.64, 0.86, and 1.14 kcal/mol, respectively. Using a test set of 94

Noise-induced drift in two-dimensional anisotropic systems

Science.gov (United States)

Farago, Oded

2017-10-01

We study the isothermal Brownian dynamics of a particle in a system with spatially varying diffusivity. Due to the heterogeneity of the system, the particle's mean displacement does not vanish even if it does not experience any physical force. This phenomenon has been termed "noise-induced drift," and has been extensively studied for one-dimensional systems. Here, we examine the noise-induced drift in a two-dimensional anisotropic system, characterized by a symmetric diffusion tensor with unequal diagonal elements. A general expression for the mean displacement vector is derived and presented as a sum of two vectors, depicting two distinct drifting effects. The first vector describes the tendency of the particle to drift toward the high diffusivity side in each orthogonal principal diffusion direction. This is a generalization of the well-known expression for the noise-induced drift in one-dimensional systems. The second vector represents a novel drifting effect, not found in one-dimensional systems, originating from the spatial rotation in the directions of the principal axes. The validity of the derived expressions is verified by using Langevin dynamics simulations. As a specific example, we consider the relative diffusion of two transmembrane proteins, and demonstrate that the average distance between them increases at a surprisingly fast rate of several tens of micrometers per second.

Comparative analysis of magnetic resonance in the polaron pair recombination and the triplet exciton-polaron quenching models

Science.gov (United States)

Mkhitaryan, V. V.; Danilović, D.; Hippola, C.; Raikh, M. E.; Shinar, J.

2018-01-01

We present a comparative theoretical study of magnetic resonance within the polaron pair recombination (PPR) and the triplet exciton-polaron quenching (TPQ) models. Both models have been invoked to interpret the photoluminescence detected magnetic resonance (PLDMR) results in π -conjugated materials and devices. We show that resonance line shapes calculated within the two models differ dramatically in several regards. First, in the PPR model, the line shape exhibits unusual behavior upon increasing the microwave power: it evolves from fully positive at weak power to fully negative at strong power. In contrast, in the TPQ model, the PLDMR is completely positive, showing a monotonic saturation. Second, the two models predict different dependencies of the resonance signal on the photoexcitation power, PL. At low PL, the resonance amplitude Δ I /I is ∝PL within the PPR model, while it is ∝PL2 crossing over to PL3 within the TPQ model. On the physical level, the differences stem from different underlying spin dynamics. Most prominently, a negative resonance within the PPR model has its origin in the microwave-induced spin-Dicke effect, leading to the resonant quenching of photoluminescence. The spin-Dicke effect results from the spin-selective recombination, leading to a highly correlated precession of the on-resonance pair partners under the strong microwave power. This effect is not relevant for TPQ mechanism, where the strong zero-field splitting renders the majority of triplets off resonance. On the technical level, the analytical evaluation of the line shapes for the two models is enabled by the fact that these shapes can be expressed via the eigenvalues of a complex Hamiltonian. This bypasses the necessity of solving the much larger complex linear system of the stochastic Liouville equations. Our findings pave the way towards a reliable discrimination between the two mechanisms via cw PLDMR.

Electromagnetically induced reflectance and Fano resonance in one dimensional superconducting photonic crystal

Science.gov (United States)

Athe, Pratik; Srivastava, Sanjay; Thapa, Khem B.

2018-04-01

In the present work, we demonstrate the generation of optical Fano resonance and electromagnetically induced reflectance (EIR) in one-dimensional superconducting photonic crystal (1D SPC) by numerical simulation using transfer matrix method as analysis tool. We investigated the optical response of 1D SPC structure consisting of alternate layer of two different superconductors and observed that the optical spectra of this structure exhibit two narrow reflectance peaks with zero reflectivity of sidebands. Further, we added a dielectric cap layer to this 1D SPC structure and found that addition of dielectric cap layer transforms the line shape of sidebands around the narrow reflectance peaks which leads to the formation of Fano resonance and EIR line shape in reflectance spectra. We also studied the effects of the number of periods, refractive index and thickness of dielectric cap layer on the lineshape of EIR and Fano resonances. It was observed that the amplitude of peak reflectance of EIR achieves 100% reflectance by increasing the number of periods.

Proximity Induced Superconducting Properties in One and Two Dimensional Semiconductors

DEFF Research Database (Denmark)

Kjærgaard, Morten

This report is concerned with the properties of one and two dimensional semiconducting materials when brought into contact with a superconductor. Experimentally we study the 2D electron gas in an InGaAs/InAs heterostructure with aluminum grown in situ on the surface, and theoretically we show tha...

Problems of linear electron (polaron) transport theory in semiconductors

CERN Document Server

Klinger, M I

1979-01-01

Problems of Linear Electron (Polaron) Transport Theory in Semiconductors summarizes and discusses the development of areas in electron transport theory in semiconductors, with emphasis on the fundamental aspects of the theory and the essential physical nature of the transport processes. The book is organized into three parts. Part I focuses on some general topics in the theory of transport phenomena: the general dynamical theory of linear transport in dissipative systems (Kubo formulae) and the phenomenological theory. Part II deals with the theory of polaron transport in a crystalline semicon

Many-polaron theory for superconductivity and charge-density waves in a strongly coupled electron-phonon system with quasi-two-dimensionality: An interpolation between the adiabatic limit and the inverse-adiabatic limit

International Nuclear Information System (INIS)

Nasu, K.

1987-01-01

The phase diagram of a two-dimensional N-site N-electron system (N>>1) with site-diagonal electron-phonon (e-ph) coupling is studied in the context of polaron theory, so as to clarify the competition between the superconducting (SC) state and the charge-density wave (CDW) state. The Fermi surface of noninteracting electrons is assumed to be a complete circle with no nesting-type instability in the case of weak e-ph coupling, so as to focus on such a strong coupling that even the standard ''strong-coupling theory'' for superconductivity breaks down. Phonon clouds moving with electrons as well as a frozen phonon are taken into account by a variational method, combined with a mean-field theory. It covers the whole region of three basic parameters characterizing the system: the intersite transfer energy of electron T, the e-ph coupling energy S, and the phonon energy ω. The resultant phase diagram is given in a triangular coordinate space spanned by T, S, and ω. In the adiabatic region ω >(T,S) near the ω vertex of the triangle, on the other hand, each electron becomes a small polaron, and the SC state is always more stable than the CDW state, because the retardation effect is absent

Solvation of lithium ion in dimethoxyethane and propylene carbonate

Science.gov (United States)

Chaban, Vitaly

2015-07-01

Solvation of the lithium ion (Li+) in dimethoxyethane (DME) and propylene carbonate (PC) is of scientific significance and urgency in the context of lithium-ion batteries. I report PM7-MD simulations on the composition of Li+ solvation shells (SH) in a few DME/PC mixtures. The equimolar mixture features preferential solvation by PC, in agreement with classical MD studies. However, one DME molecule is always present in the first SH, supplementing the cage formed by five PC molecules. As PC molecules get removed, DME gradually substitutes vacant places. In the PC-poor mixtures, an entire SH is populated by five DME molecules.

The effect of correlations on the non-ohmic behavior of the small-polaron hopping conductivity in 1D and 3D disordered systems

International Nuclear Information System (INIS)

Dimakogianni, M; Triberis, G P

2010-01-01

According to percolation theory the investigation of charge transport in disordered systems is equivalent to the study of the possibility of the passage of the carriers through a random network of impedances which interconnect the different lattice sites. When the site energies are not the same, the energy of a site affects the incoming as well as the outgoing impedances connected to the given site and this gives rise to correlations between neighboring impedances. This new condition characterizes the transport process and imposes the evaluation of the average number of sites accessible by a bond from a given site for all possible configurations of sites that satisfy the percolation condition. The generalized molecular crystal model, appropriate for the study of small-polaron hopping transport in disordered systems, and the Kubo formula permit the evaluation of these impedances. Taking correlations into account, theoretical percolation considerations applicable to one-dimensional and three-dimensional disordered systems, lead to analytical expressions for the temperature and electric field dependence of the DC conductivity at high (multi-phonon-assisted hopping) and low (few-phonon-assisted hopping) temperatures. The theoretical analysis reveals the effect of correlations on the non-ohmic behavior of the small-polaron hopping conductivity and permits the evaluation of the maximum hopping distance. Quantitative estimates of this effect are presented comparing the theoretical results, including correlations with those ignoring them, previously reported, applying them to recent experimental data for a wide temperature range and from low up to moderate electric fields.

Thermoelectric power of small polarons in magnetic semiconductors

International Nuclear Information System (INIS)

Liu, N.H.; Emin, D.

1984-01-01

The thermoelectric power (Seebeck coefficient) α of a small polaron in both ferromagnetic and antiferromagnetic semiconductors and insulators is calculated for the first time. In particular, we obtain the contribution to the Seebeck coefficient arising from exchange interactions between the severely localized carrier (i.e., small polaron) of charge q and the spins of the host lattice. In essence, we study the heat transported along with a carrier. This heat, the Peltier heat, Pi, is related to the Seebeck coefficient by the Kelvin relation: Pi = qTα, where T is the temperature. The heat per carrier is simply the product of the temperature and the change of the entropy of the system when a small polaron is added to it. The magnetic contribution to the Seebeck coefficient is therefore directly related to the change of the magnetic entropy of the system upon introduction of a charge carrier. We explicitly treat the intrasite and intersite exchange interactions between a small polaron and the spins of a spin-1/2 system. These magnetic interactions produce two competing contributions to the Seebeck coefficient. First, adding the carrier tends to provide extra spin freedom (e.g., spin up or spin down of the carrier). This effect augments the entropy of the system, thereby producing a positive contribution to the Peltier heat. Second, however, the additional exchange between the carrier and the sites about it enhances the exchange binding among these sites. This generally reduces the energetically allowable spin configurations. The concomitant reduction of the system's entropy provides a negative contribution to the Peltier heat. At the highest of temperatures, when kT exceeds the intrasite exchange energy, the first effect dominates. Then, the Peltier heat is simply augmented by kT ln2

Quantum transition and decoherence of levitating polaron on helium film thickness under an electromagnetic field

Science.gov (United States)

Kenfack, S. C.; Fotue, A. J.; Fobasso, M. F. C.; Djomou, J.-R. D.; Tiotsop, M.; Ngouana, K. S. L.; Fai, L. C.

2017-12-01

We have studied the transition probability and decoherence time of levitating polaron in helium film thickness. By using a variational method of Pekar type, the ground and the first excited states of polaron are calculated above the liquid-helium film placed on the polar substrate. It is shown that the polaron transits from the ground to the excited state in the presence of an external electromagnetic field in the plane. We have seen that, in the helium film, the effects of the magnetic and electric fields on the polaron are opposite. It is also shown that the energy, transition probability and decoherence time of the polaron depend sensitively on the helium film thickness. We found that decoherence time decreases as a function of increasing electron-phonon coupling strength and the helium film thickness. It is seen that the film thickness can be considered as a new confinement in our system and can be adjusted in order to reduce decoherence.

Small polaron hopping conduction mechanism in LiFePO4 glass and crystal

Science.gov (United States)

Banday, Azeem; Murugavel, Sevi

2017-01-01

The optimization of a cathode material is the most important criterion of lithium ion battery technology, which decides the power density. In order to improve the rate capability, a cathode material must possess high electronic and ionic conductivities. Therefore, it is important to understand the charge transport mechanism in such an advanced cathode material in its intrinsic state before modifying it by various means. In this work, we report the thermal, structural, and electrical conductivity studies on lithium iron phosphate, LiFePO4, both in its polycrystalline (LFPC) and glassy (LFPG) counterpart states. The vibrational spectroscopic measurements reveal the characteristic vibrational modes, which are the intrinsic part of LFPC, whereas in LFPG, the phonon modes become broader and overlap with each other due to the lattice disorder. The electrical conductivity measurements reveal that LFPG exhibits a higher polaronic conductivity of 1.6 orders than the LFPC sample. The temperature dependent dc conductivity has been analyzed with the Mott model of polarons and reveals the origin of enhanced polaronic conductivity in LFPG. Based on the analysis, the enhanced polaronic conductivity in LFPG has been attributed to the combined effect of reduced hopping length, decreased activation energy, and enhanced polaron concentration.

Logarithmic corrections in a quantization rule. The polaron spectrum

International Nuclear Information System (INIS)

Karasev, M.V.; Pereskokov, A.V.

1994-01-01

A nonlinear integrodifferential equation that arises in polaron theory is considered. The integral nonlinearity is given by a convolution with the Coulomb potential. Radially symmetric solutions are sought. In the semiclassical limit, an equation for the self-consistent potential is found and studied. The potential has a logarithmic singularity at the origin, and also a turning point at 1. The phase shifts at these points are determined. The quantization rule that takes into account the logarithmic corrections gives a simple asymptotic formula for the polaron spectrum. Global semiclassical solutions of the original nonlinear equation are constructed. 18 refs., 1 tab

Qualities of Wigner function and its applications to one-dimensional infinite potential and one-dimensional harmonic oscillator

International Nuclear Information System (INIS)

Xu Hao; Shi Tianjun

2011-01-01

In this article,the qualities of Wigner function and the corresponding stationary perturbation theory are introduced and applied to one-dimensional infinite potential well and one-dimensional harmonic oscillator, and then the particular Wigner function of one-dimensional infinite potential well is specified and a special constriction effect in its pure state Wigner function is discovered, to which,simultaneously, a detailed and reasonable explanation is elaborated from the perspective of uncertainty principle. Ultimately, the amendment of Wigner function and energy of one-dimensional infinite potential well and one-dimensional harmonic oscillator under perturbation are calculated according to stationary phase space perturbation theory. (authors)

Competitive solvation of (bis)(trifluoromethanesulfonyl)imide anion by acetonitrile and water

DEFF Research Database (Denmark)

Chaban, Vitaly

2014-01-01

Competitive solvation of an ion by two or more solvents is one of the key phenomena determining the identity of our world. Solvation in polar solvents frequently originates from non-additive non-covalent interactions. Pre-parametrized potentials poorly capture these interactions, unless the force...

Bipolarons in one-dimensional extended Peierls-Hubbard models

Science.gov (United States)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

2017-04-01

We study two particles in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. In the case of hard-core bare particles, we show that exchange of phonons generates effective nearest-neighbor repulsion between particles and also gives rise to interactions that move the pair as a whole. The two-polaron phase diagram exhibits two sharp transitions, leading to light dimers at strong coupling and the flattening of the dimer dispersion at some critical values of the parameters. This dimer (quasi)self-trapping occurs at coupling strengths where single polarons are mobile. On the other hand, in the case of soft-core particles/ spinfull fermions, we show that phonon-mediated interactions are attractive and result in strongly bound and mobile bipolarons in a wide region of parameter space. This illustrates that, depending on the strength of the phonon-mediated interactions and statistics of bare particles, the coupling to phonons may completely suppress or strongly enhance quantum transport of correlated particles. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

Anisotropic transport in the quasi-one-dimensional semiconductor Li{sub 0.33}MoO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Moshfeghyeganeh, S.; Cote, A. N.; Cohn, J. L., E-mail: cohn@physics.miami.edu [Department of Physics, University of Miami, Coral Gables, Florida 33124 (United States); Neumeier, J. J. [Department of Physics, Montana State University, Bozeman, Montana 59717 (United States)

2016-03-07

Transport measurements (electrical resistivity, Seebeck coefficient, and thermal conductivity) in the temperature range 80–500 K are presented for single crystals of the quasi-one-dimensional (Q1D) semiconductor Li{sub 0.33}MoO{sub 3}. Opposite signs are observed for the Seebeck coefficient along the trinclinic a and c axes, with S{sub c} − S{sub a} ≃ 250 μV/K near room temperature and ≃100 μV/K at 380 K. The thermal conductivity at room temperature in the a-c planes was ∼2 W/m K and ∼10 times smaller along b*. A weak structural anomaly at T{sub s} ≈ 355 K, identified in the temperature-dependent lattice constants, coincides with anomalies in the electrical properties. Analysis of the electronic transport at T > T{sub s} favors an intrinsic semiconductor picture for transport along the most conducting Q1D axis and small-polaronic transport along the other directions, providing insight into the origin of the Seebeck anisotropy.

MARCUSE’S ONE-DIMENSIONAL SOCIETY IN ONE-DIMENSIONAL MAN

Directory of Open Access Journals (Sweden)

MILOS RASTOVIC

2013-05-01

Full Text Available Nowadays, Marcuse’s main book One-Dimensional Man is almost obsolete, or rather passé. However, there are reasons to renew the reading of his book because of “the crisis of capitalism,” and the prevailing framework of technological domination in “advanced industrial society” in which we live today. “The new forms of control” in “advanced industrial societies” have replaced traditional methods of political and economic administration. The dominant structural element of “advanced industrial society” has become a technical and scientific apparatus of production and distribution of technology and administrative practice based on application of impersonal rules by a hierarchy of associating authorities. Technology has been liberated from the control of particular interests, and it has become the factor of domination in itself. Technological domination stems from the technical development of the productive apparatus that reproduces its ability into all spheres of social life (cultural, political, and economic. Based upon this consideration, in this paper, I will examine Marcuse’s ideas of “the new forms of control,” which creates a one–dimensional society. Marcuse’s fundamental thesis in One-Dimensional Man is that technological rationality is the most dominant factor in an “advanced industrial society,” which unites two earlier opposing forces of dissent: the bourgeoisie and the proletariat.

Optical Detection of Polarons in High - Tc Cuprate

International Nuclear Information System (INIS)

Calvani, P.; Capizzi, M.; Lupi, S.; Maselli, P.; Paolone, A.; Roy LURE, P.; Berger, H.

1995-01-01

The optical conductivity σ (ω) of slightly e-doped single-crystals of (Nd,Gd) 2 CuO 4-y shows local modes in the far-infrared as well as a broad infrared absorption centered at ∼ 0.1 eV (d-band). This latter shows a fine structure, in agreement with recent calculations of Alexandrov et al., which is made up by intense overtones of the local modes observed in the far-infrared. Similar polaronic structures are shown to exist in the normal metallic phase of Nd 2-x Ce x CuO 4-y and even in the σ (ω ) of YBCO crystals, measured by different authors. The present observations provide evidence for the existence of small polarons in all materials with a Cu-O plane

Theory of optical spectra of solvated electrons

International Nuclear Information System (INIS)

Kestner, N.R.

1975-01-01

During the last few years better theoretical models of solvated electron have been developed. These models allow one to calculate a priori the observable properties of the trapped electron. One of the most important and most widely determined properties is the optical spectrum. In this paper we consider the predictions of the theories not only as to the band maximum but line shape and width. In addition we will review how the theories predict these will depend on the solvent, pressure, temperature, and solvent density. In all cases extensive comparisons will be made with experimental work. In addition four new areas will be explored and recent results will be presented. These concern electrons in dense polar gases, the time development of the solvated electron spectrum, solvated electrons in mixed solvents, and photoelectron emission spectra (PEE) as it relates to higher excited states. This paper will review all recent theoretical calculations and present a critical review of the present status and future developments which are anticipated. The best theories are quite successful in predicting trends, and qualitative agreement concerning band maximum. The theory is still weak in predicting line shape and line width

Solvation thermodynamics and heat capacity of polar and charged solutes in water

Science.gov (United States)

Sedlmeier, Felix; Netz, Roland R.

2013-03-01

The solvation thermodynamics and in particular the solvation heat capacity of polar and charged solutes in water is studied using atomistic molecular dynamics simulations. As ionic solutes we consider a F- and a Na+ ion, as an example for a polar molecule with vanishing net charge we take a SPC/E water molecule. The partial charges of all three solutes are varied in a wide range by a scaling factor. Using a recently introduced method for the accurate determination of the solvation free energy of polar solutes, we determine the free energy, entropy, enthalpy, and heat capacity of the three different solutes as a function of temperature and partial solute charge. We find that the sum of the solvation heat capacities of the Na+ and F- ions is negative, in agreement with experimental observations, but our results uncover a pronounced difference in the heat capacity between positively and negatively charged groups. While the solvation heat capacity ΔCp stays positive and even increases slightly upon charging the Na+ ion, it decreases upon charging the F- ion and becomes negative beyond an ion charge of q = -0.3e. On the other hand, the heat capacity of the overall charge-neutral polar solute derived from a SPC/E water molecule is positive for all charge scaling factors considered by us. This means that the heat capacity of a wide class of polar solutes with vanishing net charge is positive. The common ascription of negative heat capacities to polar chemical groups might arise from the neglect of non-additive interaction effects between polar and apolar groups. The reason behind this non-additivity is suggested to be related to the second solvation shell that significantly affects the solvation thermodynamics and due to its large spatial extent induces quite long-ranged interactions between solvated molecular parts and groups.

Explanation for the temperature dependence of plasma frequencies in SrTiO3 using mixed-polaron theory

International Nuclear Information System (INIS)

Eagles, D.M.; Georgiev, M.; Petrova, P.C.

1996-01-01

A theory of mixed polarons is used to interpret the published experimental results of Gervais et al. on temperature-dependent plasma frequencies in Nb-doped SrTiO 3 . For given polaron masses before mixing, the appropriate average mixed-polaron mass at any temperature T depends on two quantities, δ and b, which are measures of the separation between the bottoms of large and nearly small polaron bands before mixing and of a mixing matrix element; δ and b are assumed to have arbitrary linear dependences on T, probably related to a T dependence of the bare mass, and a term quadratic in T is included in δ, determined from the T dependence of large-polaron binding energies. Including a constraint on the ratio δ/|b| at low T from known masses from specific-heat data, satisfactory agreement is obtained with masses determined from plasma frequencies. This gives further support for the theory of mixed polarons in SrTiO 3 in addition to that already published. copyright 1996 The American Physical Society

Size dependent polaronic conduction in hematite

International Nuclear Information System (INIS)

Sharma, Monika; Banday, Azeem; Murugavel, Sevi

2016-01-01

Lithium Ion Batteries have been attracted as the major renewable energy source for all portable electronic devices because of its advantages like superior energy density, high theoretical capacity, high specific energy, stable cycling and less memory effects. Recently, α-Fe_2O_3 has been considered as a potential anode material due to high specific capacity, low cost, high abundance and environmental benignity. We have synthesized α-Fe_2O_3 with various sizes by using the ball milling and sol-gel procedure. Here, we report the dc conductivity measurement for the crystallite size ranging from 15 nm to 50 nm. It has been observed that the enhancement in the polaronic conductivity nearly two orders in magnitude while reducing the crystallite size from bulk into nano scale level. The enhancement in the conductivity is due to the augmented to compressive strain developed in the material which leads to pronounced decrease in the hopping length of polarons. Thus, nanocrystaline α-Fe_2O_3 may be a better alternative anode material for lithium ion batteries than earlier reported systems.

Myth and One-Dimensionality

Directory of Open Access Journals (Sweden)

William Hansen

2017-12-01

Full Text Available A striking difference between the folk-narrative genres of legend and folktale is how the human characters respond to supernatural, otherworldly, or uncanny beings such as ghosts, gods, dwarves, giants, trolls, talking animals, witches, and fairies. In legend the human actors respond with fear and awe, whereas in folktale they treat such beings as if they were ordinary and unremarkable. Since folktale humans treat all characters as belonging to a single realm, folklorists have described the world of the folktale as one-dimensional, in contrast to the two-dimensionality of the legend. The present investigation examines dimensionality in the third major genre of folk narrative: myth. Using the Greek and Hebrew myths of primordial paradise as sample narratives, the present essay finds—surprisingly—that the humans in these stories respond to the otherworldly one-dimensionally, as folktale characters do, and suggests an explanation for their behavior that is peculiar to the world of myth.

Breakdown of the lattice polaron picture in La0.7Ca0.3MnO3 single crystals

International Nuclear Information System (INIS)

Chun, S. H.; Salamon, M. B.; Tomioka, Y.; Tokura, Y.

2000-01-01

When heated through the magnetic transition at T C , La 0.7 Ca 0.3 MnO 3 changes from a band metal to a polaronic insulator. The Hall constant R H , through its activated behavior and sign anomaly, provides key evidence for polaronic behavior. We use R H and the Hall mobility to demonstrate the breakdown of the polaron phase. Above 1.4T C , the polaron picture holds in detail, while below, the activation energies of both R H and the mobility deviate strongly from their polaronic values. These changes reflect the presence of metallic, ferromagnetic fluctuations, in the volume of which the Hall effect develops additional contributions tied to quantal phases. (c) 2000 The American Physical Society

Highly conducting one-dimensional solids

CERN Document Server

Evrard, Roger; Doren, Victor

1979-01-01

Although the problem of a metal in one dimension has long been known to solid-state physicists, it was not until the synthesis of real one-dimensional or quasi-one-dimensional systems that this subject began to attract considerable attention. This has been due in part to the search for high­ temperature superconductivity and the possibility of reaching this goal with quasi-one-dimensional substances. A period of intense activity began in 1973 with the report of a measurement of an apparently divergent conduc­ tivity peak in TfF-TCNQ. Since then a great deal has been learned about quasi-one-dimensional conductors. The emphasis now has shifted from trying to find materials of very high conductivity to the many interesting problems of physics and chemistry involved. But many questions remain open and are still under active investigation. This book gives a review of the experimental as well as theoretical progress made in this field over the last years. All the chapters have been written by scientists who have ...

Effects of system-bath coupling on a photosynthetic heat engine: A polaron master-equation approach

Science.gov (United States)

Qin, M.; Shen, H. Z.; Zhao, X. L.; Yi, X. X.

2017-07-01

Stimulated by suggestions of quantum effects in energy transport in photosynthesis, the fundamental principles responsible for the near-unit efficiency of the conversion of solar to chemical energy became active again in recent years. Under natural conditions, the formation of stable charge-separation states in bacteria and plant reaction centers is strongly affected by the coupling of electronic degrees of freedom to a wide range of vibrational motions. These inspire and motivate us to explore the effects of the environment on the operation of such complexes. In this paper, we apply the polaron master equation, which offers the possibilities to interpolate between weak and strong system-bath coupling, to study how system-bath couplings affect the exciton-transfer processes in the Photosystem II reaction center described by a quantum heat engine (QHE) model over a wide parameter range. The effects of bath correlation and temperature, together with the combined effects of these factors are also discussed in detail. We interpret these results in terms of noise-assisted transport effect and dynamical localization, which correspond to two mechanisms underpinning the transfer process in photosynthetic complexes: One is resonance energy transfer and the other is the dynamical localization effect captured by the polaron master equation. The effects of system-bath coupling and bath correlation are incorporated in the effective system-bath coupling strength determining whether noise-assisted transport effect or dynamical localization dominates the dynamics and temperature modulates the balance of the two mechanisms. Furthermore, these two mechanisms can be attributed to one physical origin: bath-induced fluctuations. The two mechanisms are manifestations of the dual role played by bath-induced fluctuations depending on the range of parameters. The origin and role of coherence are also discussed. It is the constructive interplay between noise and coherent dynamics, rather

Density functional theory + U modeling of polarons in organohalide lead perovskites

Directory of Open Access Journals (Sweden)

Eric Welch

2016-12-01

Full Text Available We investigate the possible formation of polarons in four organic perovskites (CH3NH3PbI3, CH3NH3PbBr3, CH3NH3PbCl3, and CH3NH3PbI2Cl1 using a density functional theory (DFT calculations with local potentials and hybrid functionals. We show that DFT+U method with U = 8 eV predicts a correct band-gap and matches the forces on ions from hybrid calculations. We then use the DFT + U approach to study the effect of polarons, i.e. to search the configuration space and locate the lowest energy localized band gap state self-trapped hole (STH. STH configurations were found for three pure halides and one mixed halide system. Spin orbit coupling (SOC was also taken into account and the results may be found in the supplementary material. This study focuses on the +U method; however, SOC corrections added to the DFT+U calculations also resulted in STH states in all four systems.

Influence of impurities on the polaron effective mass

International Nuclear Information System (INIS)

Lima, R.A.T. de.

1975-01-01

Using the Green Function formalism, it is verified the Rodriguez's model for the effective mass of the polaron at finite temperature in the presence of 'traps'. Some aspects of this model were discussed. (M.W.O.) [pt

Solvates of silico-12-molybdic acid with alcohols

International Nuclear Information System (INIS)

Punchuk, I.N.; Chuvaev, V.F.

1984-01-01

With the aim of investigating interaction processes of solid heteropolyacids and organic compounds, solvates are prepared. Solvates are products of adding gaseous methanol, ethanol and isopropanol to silico-12-molybdic acid. The compounds are studied by IR and PMR spectroscopy methods. Possible models for solvate structure are considered, as well as their connection with solvate properties and thermal decomposition

Polaron scattering by an external field

International Nuclear Information System (INIS)

Kochetov, E.A.

1980-01-01

The problem of polaron scattering by an external field is studied. The problem is solved using the stationary scattering theory formalism based on two operators: the G Green function operator and the T scattering operator. The dependence of the scattering amplitude on the quasi particle structure is studied. The variation approach is used for estimation of the ground energy level

Electric field control of the small-polaron hopping conduction in spatial confined Pr0.7(Ca0.6Sr0.40.3MnO3/PMN-PT heterostructure

Directory of Open Access Journals (Sweden)

Hao Kuang

2017-05-01

Full Text Available The electric field dependent high-temperature small-polaron hopping conduction was investigated in patterned Pr0.7(Ca0.6Sr0.40.3MnO3 strips. The small-polaronic activation energy EA and the carrier localization were found to decrease with the reduction of the strip size. Meanwhile, a similar dependence on the strip size was also obtained for the calculated small-polaron coupling constants, which could be related to the strain relaxation in strips. These results indicate that the spatial confinement prefers to delocalize the carrier and reduce the electron-phonon interaction. Furthermore, opposite variation trends of EA under negative and positive electric field were found in the strips with small size, which could be attributed to the enhancement of polarization effect induced by the reduction of strip size.

Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations

International Nuclear Information System (INIS)

Bankura, Arindam; Chandra, Amalendu

2015-01-01

The dynamics of proton transfer (PT) through hydrogen bonds in a two-dimensional water layer confined between two graphene sheets at room temperature are investigated through ab initio and quantum-classical simulations. The excess proton is found to be mostly solvated as an Eigen cation where the hydronium ion donates three hydrogen bonds to the neighboring water molecules. In the solvation shell of the hydronium ion, the three coordinated water molecules with two donor hydrogen bonds are found to be properly presolvated to accept a proton. Although no hydrogen bond needs to be broken for transfer of a proton to such presolvated water molecules from the hydronium ion, the PT rate is still found to be not as fast as it is for one-dimensional chains. Here, the PT is slowed down as the probability of finding a water with two donor hydrogen bonds in the solvation shell of the hydronium ion is found to be only 25%-30%. The hydroxide ion is found to be solvated mainly as a complex anion where it accepts four H-bonds through its oxygen atom and the hydrogen atom of the hydroxide ion remains free all the time. Here, the presolvation of the hydroxide ion to accept a proton requires that one of its hydrogen bonds is broken and the proton comes from a neighboring water molecule with two acceptor and one donor hydrogen bonds. The coordination number reduction by breaking of a hydrogen bond is a slow process, and also the population of water molecules with two acceptor and one donor hydrogen bonds is only 20%-25% of the total number of water molecules. All these factors together tend to slow down the hydroxide ion migration rate in two-dimensional water layers compared to that in three-dimensional bulk water

Wave–particle interactions in a resonant system of photons and ion-solvated water

Energy Technology Data Exchange (ETDEWEB)

Konishi, Eiji, E-mail: konishi.eiji.27c@st.kyoto-u.ac.jp

2017-02-26

Highlights: • We consider a QED model of rotating water molecules with ion solvation effects. • The equations of motion are cast in terms of a conventional free electron laser. • We offer a new quantum coherence mechanism induced by collective instability. - Abstract: We investigate a laser model for a resonant system of photons and ion cluster-solvated rotating water molecules in which ions in the cluster are identical and have very low, non-relativistic velocities and direction of motion parallel to a static electric field induced in a single direction. This model combines Dicke superradiation with wave–particle interaction. As the result, we find that the equations of motion of the system are expressed in terms of a conventional free electron laser system. This result leads to a mechanism for dynamical coherence, induced by collective instability in the wave–particle interaction.

Stability and Polaronic Motion of Self-Trapped Holes in Silver Halides

DEFF Research Database (Denmark)

Loftager, Simon; Garcia-Fernandez, P.; Aramburu, J. A.

2016-01-01

Polarons and their associated transport properties are a field of great current interest both in chemistry and physics. To further our understanding of these quasi-particles, we have carried out first-principles calculations of self-trapped holes (STHs) in the model compounds AgCl and AgBr, for w......Polarons and their associated transport properties are a field of great current interest both in chemistry and physics. To further our understanding of these quasi-particles, we have carried out first-principles calculations of self-trapped holes (STHs) in the model compounds AgCl and Ag...

Size dependent polaronic conduction in hematite

Energy Technology Data Exchange (ETDEWEB)

Sharma, Monika; Banday, Azeem; Murugavel, Sevi [Department of Physics and Astrophysics, University of Delhi, Delhi – 110 007 (India)

2016-05-23

Lithium Ion Batteries have been attracted as the major renewable energy source for all portable electronic devices because of its advantages like superior energy density, high theoretical capacity, high specific energy, stable cycling and less memory effects. Recently, α-Fe{sub 2}O{sub 3} has been considered as a potential anode material due to high specific capacity, low cost, high abundance and environmental benignity. We have synthesized α-Fe{sub 2}O{sub 3} with various sizes by using the ball milling and sol-gel procedure. Here, we report the dc conductivity measurement for the crystallite size ranging from 15 nm to 50 nm. It has been observed that the enhancement in the polaronic conductivity nearly two orders in magnitude while reducing the crystallite size from bulk into nano scale level. The enhancement in the conductivity is due to the augmented to compressive strain developed in the material which leads to pronounced decrease in the hopping length of polarons. Thus, nanocrystaline α-Fe{sub 2}O{sub 3} may be a better alternative anode material for lithium ion batteries than earlier reported systems.

Quench-Induced Breathing Mode of One-Dimensional Bose Gases

Science.gov (United States)

Fang, Bess; Carleo, Giuseppe; Johnson, Aisling; Bouchoule, Isabelle

2014-07-01

We measure the position- and momentum-space breathing dynamics of trapped one-dimensional Bose gases at finite temperature. The profile in real space reveals sinusoidal width oscillations whose frequency varies continuously through the quasicondensate to ideal Bose gas crossover. A comparison with theoretical models taking temperature into account is provided. In momentum space, we report the first observation of a frequency doubling in the quasicondensate regime, corresponding to a self-reflection mechanism due to the repulsive interactions. Such a mechanism is predicted for a fermionized system, and has not been observed to date. The disappearance of the frequency doubling through the crossover is mapped out experimentally, giving insights into the dynamics of the breathing evolution.

Quench-induced breathing mode of one-dimensional Bose gases.

Science.gov (United States)

Fang, Bess; Carleo, Giuseppe; Johnson, Aisling; Bouchoule, Isabelle

2014-07-18

We measure the position- and momentum-space breathing dynamics of trapped one-dimensional Bose gases at finite temperature. The profile in real space reveals sinusoidal width oscillations whose frequency varies continuously through the quasicondensate to ideal Bose gas crossover. A comparison with theoretical models taking temperature into account is provided. In momentum space, we report the first observation of a frequency doubling in the quasicondensate regime, corresponding to a self-reflection mechanism due to the repulsive interactions. Such a mechanism is predicted for a fermionized system, and has not been observed to date. The disappearance of the frequency doubling through the crossover is mapped out experimentally, giving insights into the dynamics of the breathing evolution.

First-Principles Modeling of Polaron Formation in TiO2 Polymorphs.

Science.gov (United States)

Elmaslmane, A R; Watkins, M B; McKenna, K P

2018-06-21

We present a computationally efficient and predictive methodology for modeling the formation and properties of electron and hole polarons in solids. Through a nonempirical and self-consistent optimization of the fraction of Hartree-Fock exchange (α) in a hybrid functional, we ensure the generalized Koopmans' condition is satisfied and self-interaction error is minimized. The approach is applied to model polaron formation in known stable and metastable phases of TiO 2 including anatase, rutile, brookite, TiO 2 (H), TiO 2 (R), and TiO 2 (B). Electron polarons are predicted to form in rutile, TiO 2 (H), and TiO 2 (R) (with trapping energies ranging from -0.02 eV to -0.35 eV). In rutile the electron localizes on a single Ti ion, whereas in TiO 2 (H) and TiO 2 (R) the electron is distributed across two neighboring Ti sites. Hole polarons are predicted to form in anatase, brookite, TiO 2 (H), TiO 2 (R), and TiO 2 (B) (with trapping energies ranging from -0.16 eV to -0.52 eV). In anatase, brookite, and TiO 2 (B) holes localize on a single O ion, whereas in TiO 2 (H) and TiO 2 (R) holes can also be distributed across two O sites. We find that the optimized α has a degree of transferability across the phases, with α = 0.115 describing all phases well. We also note the approach yields accurate band gaps, with anatase, rutile, and brookite within six percent of experimental values. We conclude our study with a comparison of the alignment of polaron charge transition levels across the different phases. Since the approach we describe is only two to three times more expensive than a standard density functional theory calculation, it is ideally suited to model charge trapping at complex defects (such as surfaces and interfaces) in a range of materials relevant for technological applications but previously inaccessible to predictive modeling.

Crossover from Polaronic to Magnetically Phase-Separated Behavior in La1-xSrxCoO3

Science.gov (United States)

Phelan, D.; El Khatib, S.; Wang, S.; Barker, J.; Zhao, J.; Zheng, H.; Mitchell, J. F.; Leighton, C.

2013-03-01

Dilute hole-doping in La1-xSrxCoO3 leads to the formation of ``spin-state polarons'' where a non-zero spin-state is stabilized on the nearest Co3+ ions surrounding a hole. Here, we discuss the development of electronic/magnetic properties of this system from non-magnetic x=0, through the regime of spin-state polarons, and into the region where longer-range spin correlations and phase separation develop. We present magnetometry, transport, heat capacity, and small-angle neutron scattering (SANS) on single crystals. Magnetometry indicates a crossover with x from Langevin-like behavior (polaronic) to a state with a freezing temperature and finite coercivity. Fascinating correlations with this behavior are seen in transport measurements, the evolution from polaronic to clustered states being accompanied by a crossover from Mott variable range hopping to intercluster hopping. SANS data shows Lorentzian scattering from short-range ferromagnetic clusters first emerging around x = 0.03 with correlation lengths of order two unit cells. We argue that this system provides a unique opportunity to understand in detail the crossover from polaronic to truly phase-separated states.

FPGA Implementation of one-dimensional and two-dimensional cellular automata

International Nuclear Information System (INIS)

D'Antone, I.

1999-01-01

This report describes the hardware implementation of one-dimensional and two-dimensional cellular automata (CAs). After a general introduction to the cellular automata, we consider a one-dimensional CA used to implement pseudo-random techniques in built-in self test for VLSI. Due to the increase in digital ASIC complexity, testing is becoming one of the major costs in the VLSI production. The high electronics complexity, used in particle physics experiments, demands higher reliability than in the past time. General criterions are given to evaluate the feasibility of the circuit used for testing and some quantitative parameters are underlined to optimize the architecture of the cellular automaton. Furthermore, we propose a two-dimensional CA that performs a peak finding algorithm in a matrix of cells mapping a sub-region of a calorimeter. As in a two-dimensional filtering process, the peaks of the energy clusters are found in one evolution step. This CA belongs to Wolfram class II cellular automata. Some quantitative parameters are given to optimize the architecture of the cellular automaton implemented in a commercial field programmable gate array (FPGA)

Plasmonic photocatalytic reactions enhanced by hot electrons in a one-dimensional quantum well

Directory of Open Access Journals (Sweden)

H. J. Huang

2015-11-01

Full Text Available The plasmonic endothermic oxidation of ammonium ions in a spinning disk reactor resulted in light energy transformation through quantum hot charge carriers (QHC, or quantum hot electrons, during a chemical reaction. It is demonstrated with a simple model that light of various intensities enhance the chemical oxidization of ammonium ions in water. It was further observed that light illumination, which induces the formation of plasmons on a platinum (Pt thin film, provided higher processing efficiency compared with the reaction on a bare glass disk. These induced plasmons generate quantum hot electrons with increasing momentum and energy in the one-dimensional quantum well of a Pt thin film. The energy carried by the quantum hot electrons provided the energy needed to catalyze the chemical reaction. The results indicate that one-dimensional confinement in spherical coordinates (i.e., nanoparticles is not necessary to provide an extra excited state for QHC generation; an 8 nm Pt thin film for one-dimensional confinement in Cartesian coordinates can also provide the extra excited state for the generation of QHC.

Determining a hopping polaron's bandwidth from its Seebeck coefficient: Measuring the disorder energy of a non-crystalline semiconductor

International Nuclear Information System (INIS)

Emin, David

2016-01-01

Charge carriers that execute multi-phonon hopping generally interact strongly enough with phonons to form polarons. A polaron's sluggish motion is linked to slowly shifting atomic displacements that severely reduce the intrinsic width of its transport band. Here a means to estimate hopping polarons' bandwidths from Seebeck-coefficient measurements is described. The magnitudes of semiconductors' Seebeck coefficients are usually quite large (>k/|q| = 86 μV/K) near room temperature. However, in accord with the third law of thermodynamics, Seebeck coefficients must vanish at absolute zero. Here, the transition of the Seebeck coefficient of hopping polarons to its low-temperature regime is investigated. The temperature and sharpness of this transition depend on the concentration of carriers and on the width of their transport band. This feature provides a means of estimating the width of a polaron's transport band. Since the intrinsic broadening of polaron bands is very small, less than the characteristic phonon energy, the net widths of polaron transport bands in disordered semiconductors approach the energetic disorder experienced by their hopping carriers, their disorder energy

Spin-zero sound in one- and quasi-one-dimensional 3He

International Nuclear Information System (INIS)

Hernandez, E.S.

2002-01-01

The zero sound spectrum of fluid 3 He confined to a cylindrical shell is examined for configurations characterizing strictly one-dimensional and quasi-one-dimensional regimes. It is shown that the restricted dimensionality makes room to the possibility of spin-zero sound for the attractive particle-hole interaction of liquid helium. This fact can be related to the suppression of phase instabilities and thermodynamic phase transitions in one dimension

Dynamics of bright-bright solitons in Bose-Einstein condensate with Raman-induced one-dimensional spin-orbit coupling

Science.gov (United States)

Wen, Lin; Zhang, Xiao-Fei; Hu, Ai-Yuan; Zhou, Jing; Yu, Peng; Xia, Lei; Sun, Qing; Ji, An-Chun

2018-03-01

We investigate the dynamics of bright-bright solitons in one-dimensional two-component Bose-Einstein condensates with Raman-induced spin-orbit coupling, via the variational approximation and the numerical simulation of Gross-Pitaevskii equations. For the uniform system without trapping potential, we obtain two population balanced stationary solitons. By performing the linear stability analysis, we find a Goldstone eigenmode and an oscillation eigenmode around these stationary solitons. Moreover, we derive a general dynamical solution to describe the center-of-mass motion and spin evolution of the solitons under the action of spin-orbit coupling. The effects of a harmonic trap have also been discussed.

One-dimensional photonic crystal design

International Nuclear Information System (INIS)

Mee, Cornelis van der; Contu, Pietro; Pintus, Paolo

2010-01-01

In this article we present a method to determine the band spectrum, band gaps, and discrete energy levels, of a one-dimensional photonic crystal with localized impurities. For one-dimensional crystals with piecewise constant refractive indices we develop an algorithm to recover the refractive index distribution from the period map. Finally, we derive the relationship between the period map and the scattering matrix containing the information on the localized modes.

On the effect of memory in one-dimensional K=4 automata on networks

Science.gov (United States)

Alonso-Sanz, Ramón; Cárdenas, Juan Pablo

2008-12-01

The effect of implementing memory in cells of one-dimensional CA, and on nodes of various types of automata on networks with increasing degrees of random rewiring is studied in this article, paying particular attention to the case of four inputs. As a rule, memory induces a moderation in the rate of changing nodes and in the damage spreading, albeit in the latter case memory turns out to be ineffective in the control of the damage as the wiring network moves away from the ordered structure that features proper one-dimensional CA. This article complements the previous work done in the two-dimensional context.

Polaron self-localization in white-light emitting hybrid perovskites

KAUST Repository

Cortecchia, Daniele; Yin, Jun; Bruno, Annalisa; Lo, Shu Zee Alencious; Gurzadyan, Gagik G.; Mhaisalkar, Subodh; Bredas, Jean-Luc; Soci, Cesare

2017-01-01

within the inorganic perovskite framework. Due to strong Coulombic interactions, these species retain their original excitonic character and form self-trapped polaron-excitons acting as radiative colour centres. These findings are expected to be relevant

Lieb-Liniger-like model of quantum solvation in CO-4HeN clusters

Science.gov (United States)

Farrelly, D.; Iñarrea, M.; Lanchares, V.; Salas, J. P.

2016-05-01

Small 4He clusters doped with various molecules allow for the study of "quantum solvation" as a function of cluster size. A peculiarity of quantum solvation is that, as the number of 4He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of "microscopic superfluidity." Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the 4He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of 4He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 4He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of 4He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially—for very small N—provides a central, if relatively weak, attraction to organize the cluster; as more 4He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the quantum mechanism of the transition from a molecular

Solvation of hydrocarbons in aqueous-organic mixtures

International Nuclear Information System (INIS)

Sedov, I.A.; Magsumov, T.I.; Solomonov, B.N.

2016-01-01

Highlights: • Thermodynamic functions of solvation in mixtures of water with acetone and acetonitrile are measured at T = 298.15 K. • Solvation of n-octane and toluene in aqueous-organic mixtures is studied. • When increasing water content, Gibbs free energies grow up steadily, while enthalpies have a maximum. • Hydrocarbons are preferentially solvated with organic cosolvent even in mixtures with rather high water content. • Acetonitrile suppresses the hydrophobic effect less than acetone. - Abstract: We study the solvation of two hydrocarbons, n-octane and toluene, in binary mixtures of water with organic cosolvents. Two polar aprotic cosolvents that are miscible with water in any proportions, acetonitrile and acetone, were considered. We determine the magnitudes of thermodynamic functions of dissolution and solvation at T = 298.15 K in the mixtures with various compositions. Solution calorimetry was used to measure the enthalpies of solution, and GC headspace analysis was applied to obtain limiting activity coefficients of solutes in the studied systems. For the first time, the enthalpies of solution of alkane in the mixtures with high water content were measured directly. We observed well-pronounced maxima of the dependencies of enthalpies of solvation from the composition of solvent and no maxima for the Gibbs free energies of solvation. Two factors are concluded to be important to explain the observed tendencies: high energy cost of reorganization of binary solvent upon insertion of solute molecules and preferential surrounding of hydrocarbons with the molecules of organic cosolvent. Enthalpy-entropy compensation leads to a steady growth of the Gibbs free energies with increasing water content. On the other hand, consideration of the plots of the Gibbs free energy against enthalpy of solvation clearly shows that the solvation properties are changed dramatically after addition of a rather small amount of organic cosolvents. It is shown that they

Competitive solvation of (bis)(trifluoromethanesulfonyl)imide anion by acetonitrile and water

Science.gov (United States)

Chaban, Vitaly

2014-10-01

Competitive solvation of an ion by two or more solvents is one of the key phenomena determining the identity of our world. Solvation in polar solvents frequently originates from non-additive non-covalent interactions. Pre-parametrized potentials poorly capture these interactions, unless the force field derivation is repeated for every new system. Development cost increases drastically as new chemical species are supplied. This work represents an alternative simulation approach, PM7-MD, by coupling the latest semiempirical parametrization, PM7, with equation-of-motion propagation scheme and temperature coupling. Using a competitive solvation of (bis)(trifluoromethanesulfonyl)imide anion in acetonitrile and water, the work demonstrates efficiency and robustness of PM7-MD.

Three-dimensional flow measurements induced from serpentine plasma actuators in quiescent air

International Nuclear Information System (INIS)

Durscher, R J; Roy, S

2012-01-01

This paper presents three-dimensional flow measurements performed on a dielectric barrier discharge (DBD) actuator with the electrodes in a serpentine design. Such a configuration induces a local pinching and a local spreading of the fluid as one follows along the span of the actuator. In this work two different variations on the serpentine configuration are evaluated: one constructed from patterned circular arcs and one from patterned rectangles. The influence of applied voltage is studied for the former case. To quantify these effects stereo particle image velocimetry (PIV) is used to generate time averaged, spatially resolved measurements of the detailed flow structure. The three components of the velocity vector are measured along spanwise and streamwise cuts. These slices are then reconstructed to provide a three-dimensional view of the induced flow field. The results for the induced flow fields are also compared with stereo-PIV measurements made on a standard linear DBD actuator. A truly three-dimensional induced flow field was observed as a result of the serpentine configuration. These designs could be beneficial for rapid mixing of the local fluid. (paper)

One-dimensional Gromov minimal filling problem

International Nuclear Information System (INIS)

Ivanov, Alexandr O; Tuzhilin, Alexey A

2012-01-01

The paper is devoted to a new branch in the theory of one-dimensional variational problems with branching extremals, the investigation of one-dimensional minimal fillings introduced by the authors. On the one hand, this problem is a one-dimensional version of a generalization of Gromov's minimal fillings problem to the case of stratified manifolds. On the other hand, this problem is interesting in itself and also can be considered as a generalization of another classical problem, the Steiner problem on the construction of a shortest network connecting a given set of terminals. Besides the statement of the problem, we discuss several properties of the minimal fillings and state several conjectures. Bibliography: 38 titles.

Biomolecular electrostatics and solvation: a computational perspective.

Science.gov (United States)

Ren, Pengyu; Chun, Jaehun; Thomas, Dennis G; Schnieders, Michael J; Marucho, Marcelo; Zhang, Jiajing; Baker, Nathan A

2012-11-01

An understanding of molecular interactions is essential for insight into biological systems at the molecular scale. Among the various components of molecular interactions, electrostatics are of special importance because of their long-range nature and their influence on polar or charged molecules, including water, aqueous ions, proteins, nucleic acids, carbohydrates, and membrane lipids. In particular, robust models of electrostatic interactions are essential for understanding the solvation properties of biomolecules and the effects of solvation upon biomolecular folding, binding, enzyme catalysis, and dynamics. Electrostatics, therefore, are of central importance to understanding biomolecular structure and modeling interactions within and among biological molecules. This review discusses the solvation of biomolecules with a computational biophysics view toward describing the phenomenon. While our main focus lies on the computational aspect of the models, we provide an overview of the basic elements of biomolecular solvation (e.g. solvent structure, polarization, ion binding, and non-polar behavior) in order to provide a background to understand the different types of solvation models.

Raman and optical spectroscopic studies of small-to-large polaron crossover in the perovskite manganese oxides

International Nuclear Information System (INIS)

Yoon, S.; Liu, H.L.; Schollerer, G.; Cooper, S.L.; Han, P.D.; Payne, D.A.; Cheong, S.; Fisk, Z.

1998-01-01

We present an optical reflectance and Raman-scattering study of the A 1-x A ' x MnO 3 system as a function of temperature and doping (0.2≤x≤0.5). The metal-semiconductor transition in the A 1-x A ' x MnO 3 system is characterized by a change from a diffusive electronic Raman-scattering response in the high-temperature paramagnetic phase, to a flat continuum scattering response in the low-temperature ferromagnetic phase. We interpret this change in the scattering response as a crossover from a small-polaron-dominated regime at high temperatures to a large-polaron-dominated low-temperature regime. Interestingly, we observe evidence for the coexistence of large and small polarons in the low-temperature ferromagnetic phase. We contrast these results with those obtained for EuB 6 , which is a low-T c magnetic semiconductor with similar properties to the manganites, but with a substantially reduced carrier density and polaron energy. copyright 1998 The American Physical Society

Visualizing One-Dimensional Electronic States and their Scattering in Semi-conducting Nanowires

Science.gov (United States)

Beidenkopf, Haim; Reiner, Jonathan; Norris, Andrew; Nayak, Abhay Kumar; Avraham, Nurit; Shtrikman, Hadas

One-dimensional electronic systems constitute a fascinating playground for the emergence of exotic electronic effects and phases, within and beyond the Tomonaga-Luttinger liquid paradigm. More recently topological superconductivity and Majorana modes were added to that long list of phenomena. We report scanning tunneling microscopy and spectroscopy measurements conducted on pristine, epitaxialy grown InAs nanowires. We resolve the 1D electronic band structure manifested both via Van-Hove singularities in the local density-of-states, as well as by the quasi-particle interference patterns, induced by scattering from surface impurities. By studying the scattering of the one-dimensional electronic states off various scatterers, including crystallographic defects and the nanowire end, we identify new one-dimensional relaxation regimes and yet unexplored effects of interactions. Some of these may bear implications on the topological superconducting state and Majorana modes therein. The authors acknowledge support from the Israeli Science Foundation (ISF).

Observation of magnetic polarons in the magnetoresistive pyrochlore Lu2V2O7

International Nuclear Information System (INIS)

Storchak, Vyacheslav G; Brewer, Jess H; Eshchenko, Dmitry G; Mengyan, Patrick W; Zhou Haidong; Wiebe, Christopher R

2013-01-01

Materials that exhibit colossal magnetoresistance (CMR) have attracted much attention due to their potential technological applications. One particularly interesting model for the magnetoresistance of low-carrier-density ferromagnets involves mediation by magnetic polarons (MP)—electrons localized in nanoscale ferromagnetic ‘droplets’ by their exchange interaction. However, MP have not previously been directly detected and their size has been difficult to determine from macroscopic measurements. In order to provide this crucial information, we have carried out muon spin rotation measurements on the magnetoresistive semiconductor Lu 2 V 2 O 7 in the temperature range from 2 to 300 K and in magnetic fields up to 7 T. Magnetic polarons with characteristic radius R ≈ 0.4 nm are detected below about 100 K, where Lu 2 V 2 O 7 exhibits CMR; at higher temperature, where the magnetoresistance vanishes, these MP also disappear. This observation confirms the MP-mediated model of CMR and reveals the microscopic size of the MP in magnetoresistive pyrochlores. (paper)

Basic physics of one-dimensional metals

International Nuclear Information System (INIS)

Emery, V.J.

1976-01-01

Largely nonmathematical qualitative lectures are given on the basic physics of nearly one-dimensional conductors. The main emphasis is placed on the properties of a purely one-dimensional electron gas. The effects of a real system having interchain coupling, impurities, a compressible lattice, lattice distortions and phonon anomalies are discussed

Localized polarons and doorway vibrons in finite quantum structures

Czech Academy of Sciences Publication Activity Database

Fehske, H.; Wellein, G.; Loos, Jan; Bishop, A. R.

2008-01-01

Roč. 77, č. 8 (2008), 085117/1-085117/6 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z10100521 Keywords : quantum dots * electron - phonon interaction * polarons Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.322, year: 2008

Order and correlation contributions to the entropy of hydrophobic solvation

Energy Technology Data Exchange (ETDEWEB)

Liu, Maoyuan; Besford, Quinn Alexander; Mulvaney, Thomas; Gray-Weale, Angus, E-mail: gusgw@gusgw.net [School of Chemistry, The University of Melbourne, Victoria 3010 (Australia)

2015-03-21

The entropy of hydrophobic solvation has been explained as the result of ordered solvation structures, of hydrogen bonds, of the small size of the water molecule, of dispersion forces, and of solvent density fluctuations. We report a new approach to the calculation of the entropy of hydrophobic solvation, along with tests of and comparisons to several other methods. The methods are assessed in the light of the available thermodynamic and spectroscopic information on the effects of temperature on hydrophobic solvation. Five model hydrophobes in SPC/E water give benchmark solvation entropies via Widom’s test-particle insertion method, and other methods and models are tested against these particle-insertion results. Entropies associated with distributions of tetrahedral order, of electric field, and of solvent dipole orientations are examined. We find these contributions are small compared to the benchmark particle-insertion entropy. Competitive with or better than other theories in accuracy, but with no free parameters, is the new estimate of the entropy contributed by correlations between dipole moments. Dipole correlations account for most of the hydrophobic solvation entropy for all models studied and capture the distinctive temperature dependence seen in thermodynamic and spectroscopic experiments. Entropies based on pair and many-body correlations in number density approach the correct magnitudes but fail to describe temperature and size dependences, respectively. Hydrogen-bond definitions and free energies that best reproduce entropies from simulations are reported, but it is difficult to choose one hydrogen bond model that fits a variety of experiments. The use of information theory, scaled-particle theory, and related methods is discussed briefly. Our results provide a test of the Frank-Evans hypothesis that the negative solvation entropy is due to structured water near the solute, complement the spectroscopic detection of that solvation structure by

Plasma properties of quasi-one-dimensional ring

CERN Document Server

Shmelev, G M

2001-01-01

The plasma properties of the quasi-one-dimensional ring in the threshold cases of low and high frequencies, corresponding to the plasma oscillations and dielectric relaxation are studied within the frames of the classical approach. The plasma oscillations spectrum and the electron dielectric relaxation frequency in the quasi-one-dimensional ring are calculated. The plasmons spectrum equidistance is identified. It is shown , that in contrast to the three-dimensional case there takes place the dielectric relaxation dispersion, wherefrom there follows the possibility of studying the carriers distribution in the quasi-one-dimensional rings through the method of the dielectric relaxation spectroscopy

Observation of semiconductor to metallic transition and polaron hopping in double perovskite Pr{sub 2}CoTiO{sub 6} ceramics

Energy Technology Data Exchange (ETDEWEB)

Mahato, Dev K., E-mail: drdevkumar@yahoo.com [Department of Physics, National Institute of Technology Patna, Patna 800005 (India); Sinha, T.P. [Department of Physics, Bose Institute, 93/1, APC Road, Kolkata 700009 (India)

2017-05-01

This paper describes semiconductor to metal transition and polaron conduction in double perovskite Pr{sub 2}CoTiO{sub 6} (PCTO) ceramics. The XRD pattern recorded at room temperature confirmed the pure phase, single crystalline structure. The semicircle arc in the impedance plot at each temperature can be attributed to the grain boundary contribution, indicating one dominating response in the measurement frequency range. The semiconductor to metallic transition was also confirmed by the variation of grain boundary resistance (R{sub gb}) with temperature. The activation energy estimated from the imaginary part of electrical modulus and impedance are found to be the characteristic of polaron conduction in PCTO. Ac conductivity followed power law dependence σ{sub ac} = Bω{sup n}. The observed variation of the exponent ‘n’ with temperature suggests the typical of charge transport assisted by a hopping process. The observed minimum in the temperature dependence of frequency exponent ‘n’ strongly suggests that the large polaron tunneling is the dominant transport process.

Non-canonical distribution and non-equilibrium transport beyond weak system-bath coupling regime: A polaron transformation approach

Science.gov (United States)

Xu, Dazhi; Cao, Jianshu

2016-08-01

The concept of polaron, emerged from condense matter physics, describes the dynamical interaction of moving particle with its surrounding bosonic modes. This concept has been developed into a useful method to treat open quantum systems with a complete range of system-bath coupling strength. Especially, the polaron transformation approach shows its validity in the intermediate coupling regime, in which the Redfield equation or Fermi's golden rule will fail. In the polaron frame, the equilibrium distribution carried out by perturbative expansion presents a deviation from the canonical distribution, which is beyond the usual weak coupling assumption in thermodynamics. A polaron transformed Redfield equation (PTRE) not only reproduces the dissipative quantum dynamics but also provides an accurate and efficient way to calculate the non-equilibrium steady states. Applications of the PTRE approach to problems such as exciton diffusion, heat transport and light-harvesting energy transfer are presented.

Selective nonspecific solvation under dielectric saturation and fluorescence spectra of dye solutions in binary solvents.

Science.gov (United States)

Bakhshiev, N G; Kiselev, M B

1991-09-01

The influence of selective nonspecific solvation on the fluorescence spectra of three substitutedN-methylphthalimides in a binary solvent system consisting of a nonpolar (n-heptane) and a polar (pyridine) component has been studied under conditions close to dielectric saturation. The substantially nonlinearity of the effect is confirmation that the spectral shifts of fluorescence bands depend on the number of polar solvent molecules involved in solvating the dye molecule. The measured fluorescence spectral shifts determined by substituting one nonpolar solvent molecula with a polar one in the proximity of the dye molecule agree quantitatively with the forecasts of the previously proposed semiempirical theory which describes this nonlinear solvation phenomenon.

Diagrammatic Monte Carlo study of Fröhlich polaron dispersion in two and three dimensions

Science.gov (United States)

Hahn, Thomas; Klimin, Sergei; Tempere, Jacques; Devreese, Jozef T.; Franchini, Cesare

2018-04-01

We present results for the solution of the large polaron Fröhlich Hamiltonian in 3 dimensions (3D) and 2 dimensions (2D) obtained via the diagrammatic Monte Carlo (DMC) method. Our implementation is based on the approach by Mishchenko [A. S. Mishchenko et al., Phys. Rev. B 62, 6317 (2000), 10.1103/PhysRevB.62.6317]. Polaron ground state energies and effective polaron masses are successfully benchmarked with data obtained using Feynman's path integral formalism. By comparing 3D and 2D data, we verify the analytically exact scaling relations for energies and effective masses from 3 D →2 D , which provides a stringent test for the quality of DMC predictions. The accuracy of our results is further proven by providing values for the exactly known coefficients in weak- and strong-coupling expansions. Moreover, we compute polaron dispersion curves which are validated with analytically known lower and upper limits in the small-coupling regime and verify the first-order expansion results for larger couplings, thus disproving previous critiques on the apparent incompatibility of DMC with analytical results and furnishing useful reference for a wide range of coupling strengths.

Magnetic Polarons in Anisotropic Quantum Dots

Science.gov (United States)

Oszwaldowski, Rafal; Petukhov, Andre; Zutic, Igor

2010-03-01

Tunability of confinement in magnetically-doped quantum dots (QDs) allows to tailor magnetism to an extent not available in bulk semiconductors. Versatile control of magnetic ordering, along with piezomagnetism, has been predicted even at a fixed number of carriers [1]. Recent experiments on colloidal QDs revealed strongly bound magnetic polarons (MPs) [2]. Previous studies of MPs in bulk semiconductors showed that the mean-field theory predicts a spurious magnetic phase transition, which is removed by taking into account spin fluctuations [3]. Here we present our theoretical results for MPs forming in QDs with pronounced magnetic anisotropy, which influences the spin fluctuations. We apply our findings to explain some peculiarities of the magnetic behavior of type-II ZnSe/(Zn,Mn)Te QDs, where magnetic polarons are found to persist to at least 200K [4]. Supported by ONR, AFOSR, and NSF-ECCS CAREER. [4pt] [1] R. M. Abolfath, A. G. Petukhov, and I. Zutic, Phys. Rev. Lett. 101, 207202 (2008); I. Zutic and A. G. Petukhov, Nature Mater.4, 623 (2009). [0pt] [2] R. Beaulac et al., Science 325, 973 (2009). [0pt] [3] T. Dietl and J. Spalek, Phys. Rev. Lett. 48, 355 (1982). [0pt] [4] I. R. Sellers, R. Oszwaldowski, et al., preprint; I. R. Sellers et al., Phys. Rev. Lett. 100, 136405 (2008).

Resonant scattering induced thermopower in one-dimensional disordered systems

Science.gov (United States)

Müller, Daniel; Smit, Wilbert J.; Sigrist, Manfred

2015-05-01

This study analyzes thermoelectric properties of a one-dimensional random conductor which shows localization effects and simultaneously includes resonant scatterers yielding sharp conductance resonances. These sharp features give rise to a distinct behavior of the Seebeck coefficient in finite systems and incorporate the degree of localization as a means to enhance thermoelectric performance, in principle. The model for noninteracting electrons is discussed within the Landauer-Büttiker formalism such that analytical treatment is possible for a wide range of properties, if a special averaging scheme is applied. The approximations in the averaging procedure are tested with numerical evaluations showing good qualitative agreement, with some limited quantitative disagreement. The validity of low-temperature Mott's formula is determined and a good approximation is developed for the intermediate temperature range. In both regimes the intricate interplay between Anderson localization due to disorder and conductance resonances of the disorder potential is analyzed.

Optical properties of a defective one-dimensional photonic crystal containing graphene nanaolayers

International Nuclear Information System (INIS)

Entezar, S. Roshan; Saleki, Z.; Madani, A.

2015-01-01

The transmission properties of a defective one-dimensional photonic crystal containing graphene nanolayers have been investigated using the transfer matrix method. It is shown that two kinds of the defect modes can be found in the band gaps of the structure. One kind is the traditional defect mode which is created in the Bragg gaps of the structure and is due to the breaking of the periodicity of the dielectric lattice. The other one is created in the graphene induced band gap. Such a defect mode which we call it the graphene induced defect mode is due to the breaking of the periodicity of the graphene lattice. However, our investigations reveal that only in the case of wide defect layers one can obtain the graphene induced defect modes. The effects of many parameters such as the incident angle, the state of polarization and the chemical potential of the graphene nanolayers on the properties of the graphene induced defect modes are discussed. Moreover, the possibility of external control of the graphene induced defect modes using a gate voltage is shown.

Relaxation dynamics following transition of solvated electrons

International Nuclear Information System (INIS)

Barnett, R.B.; Landman, U.; Nitzan, A.

1989-01-01

Relaxation dynamics following an electronic transition of an excess solvated electron in clusters and in bulk water is studied using an adiabatic simulation method. In this method the solvent evolves classically and the electron is constrained to a specified state. The coupling between the solvent and the excess electron is evaluated via the quantum expectation value of the electron--water molecule interaction potential. The relaxation following excitation (or deexcitation) is characterized by two time scales: (i) a very fast (/similar to/20--30 fs) one associated with molecular rotations in the first solvation shell about the electron, and (ii) a slower stage (/similar to/200 fs), which is of the order of the longitudinal dielectric relaxation time. The fast relaxation stage exhibits an isotope effect. The spectroscopical consequences of the relaxation dynamics are discussed

DFT+U study of polaronic conduction in Li2O2 and Li2CO3

DEFF Research Database (Denmark)

García Lastra, Juan Maria; Myrdal, J.S.G.; Christensen, Rune

2013-01-01

The main discharge products formed at the cathode of nonaqueous Li-air batteries are known to be Li2O2 and residual Li2CO3. Recent experiments indicate that the charge transport through these materials is the main limiting factor for the battery performance. It has been also shown...... that the performance of the battery decreases drastically when the amount of Li2CO3 at the cathode increases with respect to Li2O2. In this work, we study the formation and transport of hole and electron polarons in Li2O2 and Li2CO3 using density functional theory (DFT) within the PBE+U approximation. For both...... materials, we find that the formation of polarons (both hole and electron) is stabilized with respect to the delocalized states for all physically relevant values of U. We find a much higher mobility for hole polarons than for the electron polarons, and we show that the poor charge transport in Li2CO3...

Direct observation of anisotropic small-hole polarons in an orthorhombic structure of BiV O4 films

Science.gov (United States)

Chaudhuri, A.; Mandal, L.; Chi, X.; Yang, M.; Scott, M. C.; Motapothula, M.; Yu, X. J.; Yang, P.; Shao-Horn, Y.; Venkatesan, T.; Wee, A. T. S.; Rusydi, A.

2018-05-01

Here, we report an anisotropic small-hole polaron in an orthorhombic structure of BiV O4 films grown by pulsed-laser deposition on yttrium-doped zirconium oxide substrate. The polaronic state and electronic structure of BiV O4 films are revealed using a combination of polarization-dependent x-ray absorption spectroscopy at V L3 ,2 edges, spectroscopic ellipsometry, x-ray photoemission spectroscopies, and high-resolution x-ray diffraction with the support of first-principles calculations. We find that in the orthorhombic phase, which is slightly different from the conventional pucherite structure, the unoccupied V 3d orbitals and charge inhomogeneities lead to an anisotropic small-hole polaron state. Our result shows the importance of the interplay of charge and lattice for the formation of a hole polaronic state, which has a significant impact in the electrical conductivity of BiV O4 , hence its potential use as a photoanode for water splitting.

Energy and contact of the one-dimensional Fermi polaron at zero and finite temperature.

Science.gov (United States)

Doggen, E V H; Kinnunen, J J

2013-07-12

We use the T-matrix approach for studying highly polarized homogeneous Fermi gases in one dimension with repulsive or attractive contact interactions. Using this approach, we compute ground state energies and values for the contact parameter that show excellent agreement with exact and other numerical methods at zero temperature, even in the strongly interacting regime. Furthermore, we derive an exact expression for the value of the contact parameter in one dimension at zero temperature. The model is then extended and used for studying the temperature dependence of ground state energies and the contact parameter.

Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril.

Science.gov (United States)

Nguyen, Crystal N; Young, Tom Kurtzman; Gilson, Michael K

2012-07-28

The displacement of perturbed water upon binding is believed to play a critical role in the thermodynamics of biomolecular recognition, but it is nontrivial to unambiguously define and answer questions about this process. We address this issue by introducing grid inhomogeneous solvation theory (GIST), which discretizes the equations of inhomogeneous solvation theory (IST) onto a three-dimensional grid situated in the region of interest around a solute molecule or complex. Snapshots from explicit solvent simulations are used to estimate localized solvation entropies, energies, and free energies associated with the grid boxes, or voxels, and properly summing these thermodynamic quantities over voxels yields information about hydration thermodynamics. GIST thus provides a smoothly varying representation of water properties as a function of position, rather than focusing on hydration sites where solvent is present at high density. It therefore accounts for full or partial displacement of water from sites that are highly occupied by water, as well as for partly occupied and water-depleted regions around the solute. GIST can also provide a well-defined estimate of the solvation free energy and therefore enables a rigorous end-states analysis of binding. For example, one may not only use a first GIST calculation to project the thermodynamic consequences of displacing water from the surface of a receptor by a ligand, but also account, in a second GIST calculation, for the thermodynamics of subsequent solvent reorganization around the bound complex. In the present study, a first GIST analysis of the molecular host cucurbit[7]uril is found to yield a rich picture of hydration structure and thermodynamics in and around this miniature receptor. One of the most striking results is the observation of a toroidal region of high water density at the center of the host's nonpolar cavity. Despite its high density, the water in this toroidal region is disfavored energetically and

Possibility of observation of polaron normal modes at the far-infrared spectrum of acetanilide and related organics

Science.gov (United States)

Kalosakas, G.; Aubry, S.; Tsironis, G. P.

1998-10-01

We use a stationary and normal mode analysis of the semiclassical Holstein model in order to connect the low-frequency linear polaron modes to low-lying far-infrared lines of the acetanilide spectrum and through parameter fitting we comment on the validity of the polaron results in this system.

Observation of Zero-Dimensional States in a One-Dimensional Electron Interferometer

NARCIS (Netherlands)

Wees, B.J. van; Kouwenhoven, L.P.; Harmans, C.J.P.M.; Williamson, J.G.; Timmering, C.E.; Broekaart, M.E.I.; Foxon, C.T.; Harris, J.J.

1989-01-01

We have studied the electron transport in a one-dimensional electron interferometer. It consists of a disk-shaped two-dimensional electron gas, to which quantum point contacts are attached. Discrete zero-dimensional states are formed due to constructive interference of electron waves traveling along

Solvated protein–DNA docking using HADDOCK

International Nuclear Information System (INIS)

Dijk, Marc van; Visscher, Koen M.; Kastritis, Panagiotis L.; Bonvin, Alexandre M. J. J.

2013-01-01

Interfacial water molecules play an important role in many aspects of protein–DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the docking of protein–DNA complexes and demonstrate its feasibility on a benchmark of 30 high-resolution protein–DNA complexes containing crystallographically-determined water molecules at their interfaces. Our protocol is capable of reproducing the solvation pattern at the interface and recovers hydrogen-bonded water-mediated contacts in many of the benchmark cases. Solvated docking leads to an overall improvement in the quality of the generated protein–DNA models for cases with limited conformational change of the partners upon complex formation. The applicability of this approach is demonstrated on real cases by docking a representative set of 6 complexes using unbound protein coordinates, model-built DNA and knowledge-based restraints. As HADDOCK supports the inclusion of a variety of NMR restraints, solvated docking is also applicable for NMR-based structure calculations of protein–DNA complexes.

Solvated protein-DNA docking using HADDOCK

Energy Technology Data Exchange (ETDEWEB)

Dijk, Marc van; Visscher, Koen M.; Kastritis, Panagiotis L.; Bonvin, Alexandre M. J. J., E-mail: a.m.j.j.bonvin@uu.nl [Utrecht University, Bijvoet Center for Biomolecular Research, Faculty of Science-Chemistry (Netherlands)

2013-05-15

Interfacial water molecules play an important role in many aspects of protein-DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the docking of protein-DNA complexes and demonstrate its feasibility on a benchmark of 30 high-resolution protein-DNA complexes containing crystallographically-determined water molecules at their interfaces. Our protocol is capable of reproducing the solvation pattern at the interface and recovers hydrogen-bonded water-mediated contacts in many of the benchmark cases. Solvated docking leads to an overall improvement in the quality of the generated protein-DNA models for cases with limited conformational change of the partners upon complex formation. The applicability of this approach is demonstrated on real cases by docking a representative set of 6 complexes using unbound protein coordinates, model-built DNA and knowledge-based restraints. As HADDOCK supports the inclusion of a variety of NMR restraints, solvated docking is also applicable for NMR-based structure calculations of protein-DNA complexes.

Bound magnetic polaron in a semimagnetic double quantum well

Science.gov (United States)

Kalpana, P.; Jayakumar, K.

2017-09-01

The effect of different combinations of the concentration of Mn2+ ion in the Quantum well Cd1-xinMnxin Te and the barrier Cd1-xoutMnxout Te on the Bound Magnetic Polaron (BMP) in a Diluted Magnetic Semiconductors (DMS) Double Quantum Well (DQW) has been investigated. The Schrodinger equation is solved variationally in the effective mass approximation through which the Spin Polaronic Shift (SPS) due to the formation of BMP has been estimated for various locations of the donor impurity in the DQW. The results show that the effect of the increase of Mn2+ ion composition with different combinations on SPS is predominant for On Centre Well (OCW) impurity when compared to all other impurity locations when there is no application of magnetic field (γ = 0), γ being a dimensionless parameter for the magnetic field, and the same is predominant for On Centre Barrier (OCB) impurity with the application of external magnetic field (γ = 0.15).

Multi-impurity polarons in a dilute Bose-Einstein condensate

International Nuclear Information System (INIS)

Santamore, D H; Timmermans, Eddy

2011-01-01

We describe the ground state of a large, dilute, neutral atom Bose-Einstein condensate (BEC) doped with N strongly coupled mutually indistinguishable, bosonic neutral atoms (referred to as ‘impurity’) in the polaron regime where the BEC density response to the impurity atoms remains significantly smaller than the average density of the surrounding BEC. We find that N impurity atoms with N ≠ 1 can self-localize at a lower value of the impurity-boson interaction strength than a single impurity atom. When the ‘bare’ short-range impurity-impurity repulsion does not play a significant role, the self-localization of multiple bosonic impurity atoms into the same single particle orbital (which we call co-self-localization) is the nucleation process of the phase separation transition. When the short-range impurity-impurity repulsion successfully competes with co-self-localization, the system may form a stable liquid of self-localized single impurity polarons. (paper)

Updated Abraham solvation parameters for polychlorinated biphenyls

NARCIS (Netherlands)

van Noort, P.C.M.; Haftka, J.J.H.; Parsons, J.R.

2010-01-01

This study shows that the recently published polychlorinated biphenyl (PCB) Abraham solvation parameters predict PCB air−n-hexadecane and n-octanol−water partition coefficients very poorly, especially for highly ortho-chlorinated congeners. Therefore, an updated set of PCB solvation parameters was

Updated Abraham solvation parameters for polychlorinated biphenyls

NARCIS (Netherlands)

Noort, van P.C.M.; Haftka, J.J.H.; Parsons, J.R.

2010-01-01

This study shows that the recently published polychlorinated biphenyl (PCB) Abraham solvation parameters predict PCB air-n-hexadecane and n-octanol-water partition coefficients very poorly, especially for highly ortho-chlorinated congeners. Therefore, an updated set of PCB solvation parameters was

Energy Migration in Organic Thin Films--From Excitons to Polarons

Science.gov (United States)

Mullenbach, Tyler K.

The rise of organic photovoltaic devices (OPVs) and organic light-emitting devices has generated interest in the physics governing exciton and polaron dynamics in thin films. Energy transfer has been well studied in dilute solutions, but there are emergent properties in thin films and greater complications due to complex morphologies which must be better understood. Despite the intense interest in energy transport in thin films, experimental limitations have slowed discoveries. Here, a new perspective of OPV operation is presented where photovoltage, instead of photocurrent, plays the fundamental role. By exploiting this new vantage point the first method of measuring the diffusion length (LD) of dark (non-luminescent) excitons is developed, a novel photodetector is invented, and the ability to watch exciton arrival, in real-time, at the donor-acceptor heterojunction is presented. Using an enhanced understanding of exciton migration in thin films, paradigms for enhancing LD by molecular modifications are discovered, and the first exciton gate is experimentally and theoretically demonstrated. Generation of polarons from exciton dissociation represents a second phase of energy migration in OPVs that remains understudied. Current approaches are capable of measuring the rate of charge carrier recombination only at open-circuit. To enable a better understanding of polaron dynamics in thin films, two new approaches are presented which are capable of measuring both the charge carrier recombination and transit rates at any OPV operating voltage. These techniques pave the way for a more complete understanding of charge carrier kinetics in molecular thin films.

Inapplicability of small-polaron model for the explanation of infrared absorption spectrum in acetanilide.

Science.gov (United States)

Zeković, Slobodan; Ivić, Zoran

2009-01-01

The applicability of small-polaron model for the interpretation of infrared absorption spectrum in acetanilide has been critically reexamined. It is shown that the energy difference between the normal and anomalous peak, calculated by means of small-polaron theory, displays pronounced temperature dependence which is in drastic contradiction with experiment. It is demonstrated that self-trapped states, which are recently suggested to explain theoretically the experimental absorption spectrum in protein, cannot cause the appearance of the peaks in absorption spectrum for acetanilide.

Time Domain View of Liquid-like Screening and Large Polaron Formation in Lead Halide Perovskites

Science.gov (United States)

Joshi, Prakriti Pradhan; Miyata, Kiyoshi; Trinh, M. Tuan; Zhu, Xiaoyang

The structural softness and dynamic disorder of lead halide perovskites contributes to their remarkable optoelectronic properties through efficient charge screening and large polaron formation. Here we provide a direct time-domain view of the liquid-like structural dynamics and polaron formation in single crystal CH3NH3PbBr3 and CsPbBr3 using femtosecond optical Kerr effect spectroscopy in conjunction with transient reflectance spectroscopy. We investigate structural dynamics as function of pump energy, which enables us to examine the dynamics in the absence and presence of charge carriers. In the absence of charge carriers, structural dynamics are dominated by over-damped picosecond motions of the inorganic PbBr3- sub-lattice and these motions are strongly coupled to band-gap electronic transitions. Carrier injection from across-gap optical excitation triggers additional 0.26 ps dynamics in CH3NH3PbBr3 that can be attributed to the formation of large polarons. In comparison, large polaron formation is slower in CsPbBr3 with a time constant of 0.6 ps. We discuss how such dynamic screening protects charge carriers in lead halide perovskites. US Department of Energy, Office of Science - Basic Energy Sciences.

Structural correlations in the generation of polaron pairs in low-bandgap polymers for photovoltaics

Science.gov (United States)

Tautz, Raphael; da Como, Enrico; Limmer, Thomas; Feldmann, Jochen; Egelhaaf, Hans-Joachim; von Hauff, Elizabeth; Lemaur, Vincent; Beljonne, David; Yilmaz, Seyfullah; Dumsch, Ines; Allard, Sybille; Scherf, Ullrich

2012-07-01

Polymeric semiconductors are materials where unique optical and electronic properties often originate from a tailored chemical structure. This allows for synthesizing conjugated macromolecules with ad hoc functionalities for organic electronics. In photovoltaics, donor-acceptor co-polymers, with moieties of different electron affinity alternating on the chain, have attracted considerable interest. The low bandgap offers optimal light-harvesting characteristics and has inspired work towards record power conversion efficiencies. Here we show for the first time how the chemical structure of donor and acceptor moieties controls the photogeneration of polaron pairs. We show that co-polymers with strong acceptors show large yields of polaron pair formation up to 24% of the initial photoexcitations as compared with a homopolymer (η=8%). π-conjugated spacers, separating the donor and acceptor centre of masses, have the beneficial role of increasing the recombination time. The results provide useful input into the understanding of polaron pair photogeneration in low-bandgap co-polymers for photovoltaics.

Magnon Polarons in the Spin Seebeck Effect.

Science.gov (United States)

Kikkawa, Takashi; Shen, Ka; Flebus, Benedetta; Duine, Rembert A; Uchida, Ken-Ichi; Qiu, Zhiyong; Bauer, Gerrit E W; Saitoh, Eiji

2016-11-11

Sharp structures in the magnetic field-dependent spin Seebeck effect (SSE) voltages of Pt/Y_{3}Fe_{5}O_{12} at low temperatures are attributed to the magnon-phonon interaction. Experimental results are well reproduced by a Boltzmann theory that includes magnetoelastic coupling. The SSE anomalies coincide with magnetic fields tuned to the threshold of magnon-polaron formation. The effect gives insight into the relative quality of the lattice and magnetization dynamics.

Factorizations of one-dimensional classical systems

International Nuclear Information System (INIS)

Kuru, Senguel; Negro, Javier

2008-01-01

A class of one-dimensional classical systems is characterized from an algebraic point of view. The Hamiltonians of these systems are factorized in terms of two functions that together with the Hamiltonian itself close a Poisson algebra. These two functions lead directly to two time-dependent integrals of motion from which the phase motions are derived algebraically. The systems so obtained constitute the classical analogues of the well known factorizable one-dimensional quantum mechanical systems

X-ray imaging device for one-dimensional and two-dimensional radioscopy

International Nuclear Information System (INIS)

1978-01-01

The X-ray imaging device for the selectable one-dimensional or two-dimensional pictures of objects illuminated by X-rays, comprising an X-ray source, an X-ray screen, and an opto-electrical picture development device placed behind the screen, is characterized by an anamorphotic optical system, which is positioned with a one-dimensional illumination between the X-ray screen and the opto-electrical device and that a two-dimensional illumination will be developed, and that in view of the lens system which forms part of the opto-electrical device, there is placed an X-ray screen in a specified beam direction so that a magnified image may be formed by equalisation of the distance between the X-ray screen and the lens system. (G.C.)

Multiphonon contribution to the polaron formation in cuprates with strong electron correlations and strong electron-phonon interaction

Science.gov (United States)

Ovchinnikov, Sergey G.; Makarov, Ilya A.; Kozlov, Peter A.

2017-03-01

In this work dependences of the electron band structure and spectral function in the HTSC cuprates on magnitude of electron-phonon interaction (EPI) and temperature are investigated. We use three-band p-d model with diagonal and offdiagonal EPI with breathing and buckling phonon mode in the frameworks of polaronic version of the generalized tight binding (GTB) method. The polaronic quasiparticle excitation in the system with EPI within this approach is formed by a hybridization of the local multiphonon Franck-Condon excitations with lower and upper Hubbard bands. Increasing EPI leads to transfer of spectral weight to high-energy multiphonon excitations and broadening of the spectral function. Temperature effects are taken into account by occupation numbers of local excited polaronic states and variations in the magnitude of spin-spin correlation functions. Increasing the temperature results in band structure reconstruction, spectral weight redistribution, broadening of the spectral function peak at the top of the valence band and the decreasing of the peak intensity. The effect of EPI with two phonon modes on the polaron spectral function is discussed.

Quantum quench in an atomic one-dimensional Ising chain.

Science.gov (United States)

Meinert, F; Mark, M J; Kirilov, E; Lauber, K; Weinmann, P; Daley, A J; Nägerl, H-C

2013-08-02

We study nonequilibrium dynamics for an ensemble of tilted one-dimensional atomic Bose-Hubbard chains after a sudden quench to the vicinity of the transition point of the Ising paramagnetic to antiferromagnetic quantum phase transition. The quench results in coherent oscillations for the orientation of effective Ising spins, detected via oscillations in the number of doubly occupied lattice sites. We characterize the quench by varying the system parameters. We report significant modification of the tunneling rate induced by interactions and show clear evidence for collective effects in the oscillatory response.

Two-dimensional beam profiles and one-dimensional projections

Science.gov (United States)

Findlay, D. J. S.; Jones, B.; Adams, D. J.

2018-05-01

One-dimensional projections of improved two-dimensional representations of transverse profiles of particle beams are proposed for fitting to data from harp-type monitors measuring beam profiles on particle accelerators. Composite distributions, with tails smoothly matched on to a central (inverted) parabola, are shown to give noticeably better fits than single gaussian and single parabolic distributions to data from harp-type beam profile monitors all along the proton beam transport lines to the two target stations on the ISIS Spallation Neutron Source. Some implications for inferring beam current densities on the beam axis are noted.

One-dimensional versus two-dimensional electronic states in vicinal surfaces

International Nuclear Information System (INIS)

Ortega, J E; Ruiz-Oses, M; Cordon, J; Mugarza, A; Kuntze, J; Schiller, F

2005-01-01

Vicinal surfaces with periodic arrays of steps are among the simplest lateral nanostructures. In particular, noble metal surfaces vicinal to the (1 1 1) plane are excellent test systems to explore the basic electronic properties in one-dimensional superlattices by means of angular photoemission. These surfaces are characterized by strong emissions from free-electron-like surface states that scatter at step edges. Thereby, the two-dimensional surface state displays superlattice band folding and, depending on the step lattice constant d, it splits into one-dimensional quantum well levels. Here we use high-resolution, angle-resolved photoemission to analyse surface states in a variety of samples, in trying to illustrate the changes in surface state bands as a function of d

Soliton and polaron generation in polyacetylene

International Nuclear Information System (INIS)

Su, Zhao-bin; Yu, Lu.

1984-07-01

The nonradiative decay of an e-h pair into soliton pair and that of an electron (hole) into polaron as well as the photoproduction of soliton pairs are considered using the lattice relaxation theory of multiphonon processes generalized to include the self-consistency of the multi-electron states with the lattice symmetry breaking. The selection rule which forbids the direct process of photogeneration for neutral pair is derived from the symmetry arguments. The branching ratio of the photogenerated neutral to charged soliton pairs is estimated. The recent related experiments are discussed. (author)

Polaron effects on the dc- and ac-tunneling characteristics of molecular Josephson junctions

Science.gov (United States)

Wu, B. H.; Cao, J. C.; Timm, C.

2012-07-01

We study the interplay of polaronic effect and superconductivity in transport through molecular Josephson junctions. The tunneling rates of electrons are dominated by vibronic replicas of the superconducting gap, which show up as prominent features in the differential conductance for the dc and ac current. For relatively large molecule-lead coupling, a features that appears when the Josephson frequency matches the vibron frequency can be identified with an over-the-gap structure observed by Marchenkov [Nat. Nanotech. 1748-338710.1038/nnano.2007.2182, 481 (2007)]. However, we are more concerned with the weak-coupling limit, where resonant tunneling through the molecular level dominates. We find that certain features involving both Andreev reflection and vibron emission show an unusual shift of the bias voltage V at their maximum with the gate voltage Vg as V˜(2/3)Vg. Moreover, due to the polaronic effect, the ac Josephson current shows a phase shift of π when the bias eV is increased by one vibronic energy quantum ℏωv. This distinctive even-odd effect is explained in terms of the different sign of the coupling to vibrons of electrons and of Andreev-reflected holes.

Differential geometry based solvation model II: Lagrangian formulation.

Science.gov (United States)

Chen, Zhan; Baker, Nathan A; Wei, G W

2011-12-01

Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation models. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages can be directly employed. Finally, the Lagrangian representation does not need to resort to artificially enlarged van der Waals radii as often required by the Eulerian representation in solvation analysis. The main goal of the present work is to analyze the connection, similarity and difference between the Eulerian and Lagrangian formalisms of the solvation model. Such analysis is important to the understanding of the differential geometry based solvation model. The present model extends the scaled particle theory of nonpolar solvation model with a solvent-solute interaction potential. The nonpolar solvation model is completed with a Poisson-Boltzmann (PB) theory based polar solvation model. The differential geometry theory of surfaces is employed to provide a natural description of solvent-solute interfaces. The optimization of the total free energy functional, which encompasses the polar and nonpolar contributions, leads to coupled potential driven geometric flow and PB equations. Due to the development of singularities and nonsmooth manifolds in the Lagrangian representation, the resulting potential-driven geometric flow equation is embedded into the Eulerian representation for the purpose of

Three dimensional strained semiconductors

Science.gov (United States)

Voss, Lars; Conway, Adam; Nikolic, Rebecca J.; Leao, Cedric Rocha; Shao, Qinghui

2016-11-08

In one embodiment, an apparatus includes a three dimensional structure comprising a semiconductor material, and at least one thin film in contact with at least one exterior surface of the three dimensional structure for inducing a strain in the structure, the thin film being characterized as providing at least one of: an induced strain of at least 0.05%, and an induced strain in at least 5% of a volume of the three dimensional structure. In another embodiment, a method includes forming a three dimensional structure comprising a semiconductor material, and depositing at least one thin film on at least one surface of the three dimensional structure for inducing a strain in the structure, the thin film being characterized as providing at least one of: an induced strain of at least 0.05%, and an induced strain in at least 5% of a volume of the structure.

Strong chaos in one-dimensional quantum system

International Nuclear Information System (INIS)

Yang, C.-D.; Wei, C.-H.

2008-01-01

According to the Poincare-Bendixson theorem, a minimum of three autonomous equations is required to exhibit deterministic chaos. Because a one-dimensional quantum system is described by only two autonomous equations using de Broglie-Bohm's trajectory interpretation, chaos in one-dimensional quantum systems has long been considered impossible. We will prove in this paper that chaos phenomenon does exist in one-dimensional quantum systems, if the domain of quantum motions is extended to complex space by noting that the quantum world is actually characterized by a four-dimensional complex spacetime according to the E (∞) theory. Furthermore, we point out that the interaction between the real and imaginary parts of complex trajectories produces a new chaos phenomenon unique to quantum systems, called strong chaos, which describes the situation that quantum trajectories may emerge and diverge spontaneously without any perturbation in the initial position

Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions

Science.gov (United States)

Pliego, Josefredo R.

2017-07-01

The cluster expansion method has been used in the imperfect gas theory for several decades. This paper proposes a cluster expansion of the solvation free energy difference. This difference, which results from a change in the solute-solvent potential energy, can be written as the logarithm of a finite series. Similar to the Mayer function, the terms in the series are related to configurational integrals, which makes the integrand relevant only for configurations of the solvent molecules close to the solute. In addition, the terms involve interaction of solute with one, two, and so on solvent molecules. The approach could be used for hybrid quantum mechanical and molecular mechanics methods or mixed cluster-continuum approximation. A simple form of the theory was applied for prediction of pKa in methanol; the results indicated that three explicit methanol molecules and the dielectric continuum lead to a root of mean squared error (RMSE) of only 1.3 pKa units, whereas the pure continuum solvation model based on density method leads to a RMSE of 6.6 pKa units.

Polaron-Driven Surface Reconstructions

Directory of Open Access Journals (Sweden)

Michele Reticcioli

2017-09-01

Full Text Available Geometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused by dangling bonds, lattice stress, or a divergent surface potential, and it is achieved by a cooperative modification of the atomic and electronic structure. Here, we combined first-principles calculations and surface techniques (scanning tunneling microscopy, non-contact atomic force microscopy, scanning tunneling spectroscopy to report that the repulsion between negatively charged polaronic quasiparticles, formed by the interaction between excess electrons and the lattice phonon field, plays a key role in surface reconstructions. As a paradigmatic example, we explain the (1×1 to (1×2 transition in rutile TiO_{2}(110.

Impact of morphology on polaron delocalization in a semicrystalline conjugated polymer

KAUST Repository

Steyrleuthner, Robert

2016-12-20

We investigate the delocalization of holes in the semicrystalline conjugated polymer poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene) (PBTTT) by directly measuring the hyperfine coupling between photogenerated polarons and bound nuclear spins using electron nuclear double resonance spectroscopy. An extrapolation of the corresponding oligomer spectra reveals that charges tend to delocalize over 4.0-4.8 nm with delocalization strongly dependent on molecular order and crystallinity of the PBTTT polymer thin films. Density functional theory calculations of hyperfine couplings confirm that long-range corrected functionals appropriately describe the change in coupling strength with increasing oligomer size and agree well with the experimentally measured polymer limit. Our discussion presents general guidelines illustrating the various pitfalls and opportunities when deducing polaron localization lengths from hyperfine coupling spectra of conjugated polymers.

Influence of quasi-particle density over polaron mobility in armchair graphene nanoribbons.

Science.gov (United States)

Silva, Gesiel Gomes; da Cunha, Wiliam Ferreira; de Sousa Junior, Rafael Timóteo; Almeida Fonseca, Antonio Luciano; Ribeiro Júnior, Luiz Antônio; E Silva, Geraldo Magela

2018-06-20

An important aspect concerning the performance of armchair graphene nanoribbons (AGNRs) as materials for conceiving electronic devices is related to the mobility of charge carriers in these systems. When several polarons are considered in the system, a quasi-particle wave function can be affected by that of its neighbor provided the two are close enough. As the overlap may affect the transport of the carrier, the question concerning how the density of polarons affect its mobility arises. In this work, we investigate such dependence for semiconducting AGNRs in the scope of nonadiabatic molecular dynamics. Our results unambiguously show an impact of the density on both the stability and average velocity of the quasi-particles. We have found a phase transition between regimes where increasing density stops inhibiting and starts promoting mobility; densities higher than 7 polarons per 45 Å present increasing mean velocity with increasing density. We have also established three different regions relating electric field and average velocity. For the lowest electric field regime, surpassing the aforementioned threshold results in overcoming the 0.3 Å fs-1 limit, thus representing a transition between subsonic and supersonic regimes. For the highest of the electric fields, density effects alone are responsible for a stunning difference of 1.5 Å fs-1 in the mean carrier velocity.

A polaronic model of superconductivity in doped fulleride systems

International Nuclear Information System (INIS)

Tiwari, S.C.

2007-01-01

Full text: A polaronic model of superconductivity in doped fulleride systems is presented. The normal and anomalous one-particle Green's functions are derived for a system with strong electron phonon coupling. The study of collapse of the electron band and the phonon vacuum is presented within the mean-field approximation. Self consistent equation for the superconducting order parameter is derived using Green's function technique and following Lang and Firsov transformations. Expressions for specific heat, density of states, free energy and critical field based on this model have been derived. The theory is applied to explain the experimental results in the systems K 3 C 60 and Rb 3 C 6 O. These results are in good agreement with the available experimental data. (authors)

Generalized Born Models of Macromolecular Solvation Effects

Science.gov (United States)

Bashford, Donald; Case, David A.

2000-10-01

It would often be useful in computer simulations to use a simple description of solvation effects, instead of explicitly representing the individual solvent molecules. Continuum dielectric models often work well in describing the thermodynamic aspects of aqueous solvation, and approximations to such models that avoid the need to solve the Poisson equation are attractive because of their computational efficiency. Here we give an overview of one such approximation, the generalized Born model, which is simple and fast enough to be used for molecular dynamics simulations of proteins and nucleic acids. We discuss its strengths and weaknesses, both for its fidelity to the underlying continuum model and for its ability to replace explicit consideration of solvent molecules in macromolecular simulations. We focus particularly on versions of the generalized Born model that have a pair-wise analytical form, and therefore fit most naturally into conventional molecular mechanics calculations.

Formation time of a small electron polaron in LiNbO3: measurements and interpretation

International Nuclear Information System (INIS)

Qiu, Yong; Ucer, K.B.; Williams, R.T.

2005-01-01

Infrared optical absorption attributed to the electron polaron on a non-defective site in LiNbO 3 and KNbO 3 has previously been observed using pulsed electron and laser techniques. With subpicosecond laser excitation and spectroscopy, it is possible to measure a rise time of the infrared absorption, which may be interpreted as the time for a band-state conduction electron to cool by phonon scattering, collapse its wavefunction around a site made attractive by thermal disorder, and relax vibrationally to a small polaron. This is a process which is of fundamental interest, involving dynamics of self-localization from band states and vibrational relaxation of a localized electron in an otherwise non-defective lattice. For example, Gavartin and Shluger have recently performed calculations on the role of thermal fluctuations in self-trapping of holes in MgO. We report initial measurements on the rise time of infrared absorption at 0.95 eV (Mg-perturbed polaron) in LiNbO 3 :Mg to be τ R ∼230 fs at T=20 K and τ R ∼110 fs at T=296 K. We discuss 2 stages that together may account for the delay and its temperature dependence: free-electron cooling and vibrational relaxation of a ''defect'' (small polaron) in a host. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Conductometric determination of solvation numbers of alkali metal cations

International Nuclear Information System (INIS)

Fialkov, Yu.Ya.; Gorbachev, V.Yu.; Chumak, V.L.

1997-01-01

Theories describing the interrelation of ion mobility with their effective radii in solutions are considered. Possibility of using these theories for determination the solvation numbers n s of some ions is estimated. According to conductometric data values of n s are calculated for alkali metal ions in propylene carbonate. The data obtained are compared with solvation numbers determined with the use of entropies of ions solvation. Change of n s values within temperature range 273.15-323.15 K is considered. Using literature data the effect of crystallographic radii of cations and medium permittivity on the the values of solvation numbers of cations are analyzed. (author)

Spectrally resolved hyperfine interactions between polaron and nuclear spins in organic light emitting diodes: Magneto-electroluminescence studies

Energy Technology Data Exchange (ETDEWEB)

Crooker, S. A.; Kelley, M. R.; Martinez, N. J. D.; Nie, W.; Mohite, A.; Nayyar, I. H.; Tretiak, S.; Smith, D. L. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Liu, F.; Ruden, P. P. [University of Minnesota, Minneapolis, Minnesota 55455 (United States)

2014-10-13

We use spectrally resolved magneto-electroluminescence (EL) measurements to study the energy dependence of hyperfine interactions between polaron and nuclear spins in organic light-emitting diodes. Using layered devices that generate bright exciplex emission, we show that the increase in EL emission intensity I due to small applied magnetic fields of order 100 mT is markedly larger at the high-energy blue end of the EL spectrum (ΔI/I ∼ 11%) than at the low-energy red end (∼4%). Concurrently, the widths of the magneto-EL curves increase monotonically from blue to red, revealing an increasing hyperfine coupling between polarons and nuclei and directly providing insight into the energy-dependent spatial extent and localization of polarons.

Incorporating Born solvation energy into the three-dimensional Poisson-Nernst-Planck model to study ion selectivity in KcsA K+ channels

Science.gov (United States)

Liu, Xuejiao; Lu, Benzhuo

2017-12-01

Potassium channels are much more permeable to potassium than sodium ions, although potassium ions are larger and both carry the same positive charge. This puzzle cannot be solved based on the traditional Poisson-Nernst-Planck (PNP) theory of electrodiffusion because the PNP model treats all ions as point charges, does not incorporate ion size information, and therefore cannot discriminate potassium from sodium ions. The PNP model can qualitatively capture some macroscopic properties of certain channel systems such as current-voltage characteristics, conductance rectification, and inverse membrane potential. However, the traditional PNP model is a continuum mean-field model and has no or underestimates the discrete ion effects, in particular the ion solvation or self-energy (which can be described by Born model). It is known that the dehydration effect (closely related to ion size) is crucial to selective permeation in potassium channels. Therefore, we incorporated Born solvation energy into the PNP model to account for ion hydration and dehydration effects when passing through inhomogeneous dielectric channel environments. A variational approach was adopted to derive a Born-energy-modified PNP (BPNP) model. The model was applied to study a cylindrical nanopore and a realistic KcsA channel, and three-dimensional finite element simulations were performed. The BPNP model can distinguish different ion species by ion radius and predict selectivity for K+ over Na+ in KcsA channels. Furthermore, ion current rectification in the KcsA channel was observed by both the PNP and BPNP models. The I -V curve of the BPNP model for the KcsA channel indicated an inward rectifier effect for K+ (rectification ratio of ˜3 /2 ) but indicated an outward rectifier effect for Na+ (rectification ratio of ˜1 /6 ) .

Excitonic and Polaronic Properties of 2D Hybrid Organic–Inorganic Perovskites

KAUST Repository

Yin, Jun; Li, Hong; Cortecchia, Daniele; Soci, Cesare; Bredas, Jean-Luc

2017-01-01

calculations including corrections due to spin orbit couplings and electron hole interactions, a computationally intensive molecular cluster approach is exploited to describe the excitonic and polaronic properties of these 2D perovskites at the atomistic level

Unexpected Magnetic Semiconductor Behavior in Zigzag Phosphorene Nanoribbons Driven by Half-Filled One Dimensional Band

Science.gov (United States)

Du, Yongping; Liu, Huimei; Xu, Bo; Sheng, Li; Yin, Jiang; Duan, Chun-Gang; Wan, Xiangang

2015-01-01

Phosphorene, as a novel two-dimensional material, has attracted a great interest due to its novel electronic structure. The pursuit of controlled magnetism in Phosphorene in particular has been persisting goal in this area. In this paper, an antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from the comprehensive density functional theory calculations. Comparing with other one-dimensional systems, the magnetism in ZPNRs display several surprising characteristics: (i) the magnetic moments are antiparallel arranged at each zigzag edge; (ii) the magnetism is quite stable in energy (about 29 meV/magnetic-ion) and the band gap is big (about 0.7 eV); (iii) the electronic and magnetic properties is almost independent on the width of nanoribbons; (iv) a moderate compressive strain will induce a magnetic to nonmagnetic as well as semiconductor to metal transition. All of these phenomena arise naturally due to one unique mechanism, namely the electronic instability induced by the half-filled one-dimensional bands which cross the Fermi level at around π/2a. The unusual electronic and magnetic properties in ZPNRs endow them possible potential for the applications in nanoelectronic devices. PMID:25747727

Nonlinear Magnus-induced dynamics and Shapiro spikes for ac and dc driven skyrmions on periodic quasi-one-dimensional substrates

Science.gov (United States)

Reichhardt, Charles; Reichhardt, Cynthia J. Olson

We numerically examine skyrmions interacting with a periodic quasi-one-dimensional substrate. When we drive the skyrmions perpendicular to the substrate periodicity direction, a rich variety of nonlinear Magnus-induced effects arise, in contrast to an overdamped system that shows only a linear velocity-force curve for this geometry. The skyrmion velocity-force curve is strongly nonlinear and we observe a Magnus-induced speed-up effect when the pinning causes the Magnus velocity response to align with the dissipative response. At higher applied drives these components decouple, resulting in strong negative differential conductivity. For skyrmions under combined ac and dc driving, we find a new class of phase locking phenomena in which the velocity-force curves contain a series of what we call Shapiro spikes, distinct from the Shapiro steps observed in overdamped systems. There are also regimes in which the skyrmion moves in the direction opposite to the applied dc drive to give negative mobility.

Impact of morphology on polaron delocalization in a semicrystalline conjugated polymer

KAUST Repository

Steyrleuthner, Robert; Zhang, Yuexing; Zhang, Lei; Kraffert, Felix; Cherniawski, Benjamin P.; Bittl, Robert; Briseno, Alejandro L.; Bredas, Jean-Luc; Behrends, Jan

2016-01-01

We investigate the delocalization of holes in the semicrystalline conjugated polymer poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene) (PBTTT) by directly measuring the hyperfine coupling between photogenerated polarons and bound nuclear

The role of hydrostatic pressure and temperature on bound polaron in semiconductor quantum dot

International Nuclear Information System (INIS)

El Moussaouy, A.; Ouchani, N.

2014-01-01

We studied theoretically the effects of hydrostatic pressure and temperature on the binding energy of shallow hydrogenic impurity in a cylindrical quantum dot (QD) using a variational approach within the effective mass approximation. The hydrostatic stress was applied along the QD growth axis. The interactions between the charge carriers and confined longitudinal optical (LO) phonon modes are taken into account. The numerical computation for GaAs/Ga 1−x Al x As QD has shown that the binding energy with and without the polaronic correction depends on the location of the impurity and the pressure effect and it is more pronounced for impurities in the QD center. Both the binding energy and the polaronic contribution increase linearly with increasing stress. For each pressure value, these energies are also found to decrease as the temperature increases. The results obtained show that in experimental studies of optical and electronic properties of QDs, the effects of pressure, temperature and polaronic correction on donor impurity binding energy should be taken into consideration

Silver atom solvation and desolvation in ice matrices: study of solvation shell geometry by electron spin resonance and electron spin echo methods

Energy Technology Data Exchange (ETDEWEB)

Kevan, L; Narayana, P A

1978-01-01

Results of studies of the solvation shell structure of silver atoms in ice matrix at 4/sup 0/K by electron spin resonance (ESR) and electron spin echo spectrometry are reported. Drastic change in the hyperfine coupling constant of the silver atom was noted when the silver atom initially produced at 4/sup 0/K was warmed to 77/sup 0/K and reexamined by ESR at 4/sup 0/K. This suggested a very drastic rearrangement of the water molecules surrounding the silver atom. The geometric arrangement of water molecules around the silver atom produced at 4/sup 0/K was what would be expected for a solvated silver ion, indicating that no rearrangement had occurred after the silver atom formed. The addition of a little thermal excitation (heating to 77/sup 0/K) results in the geometry changes than can be explained by assuming either that a water molecule rotates around one of its OH bands or by the development of a hydrogen bond between the silver atom and one of the first solvation shell water molecules. Optical excitation in the absorption band of the silver atom in the ice matrix at 400nm resulted in desolvation of the silver ion or a reversion to the structure originally obtained by reaction of solver salts in ic matrix with radiation produced electrons. This was best explained by a charge transfer mechanism. (BLM)

DFT +U Modeling of Hole Polarons in Organic Lead Halide Perovskites

Science.gov (United States)

Welch, Eric; Erhart, Paul; Scolfaro, Luisa; Zakhidov, Alex

Due to the ever present drive towards improved efficiencies in solar cell technology, new and improved materials are emerging rapidly. Organic halide perovskites are a promising prospect, yet a fundamental understanding of the organic perovskite structure and electronic properties is missing. Particularly, explanations of certain physical phenomena, specifically a low recombination rate and high mobility of charge carriers still remain controversial. We theoretically investigate possible formation of hole polarons adopting methodology used for oxide perovskites. The perovskite studied here is the ABX3structure, with A being an organic cation, B lead and C a halogen; the combinations studied allow for A1,xA2 , 1 - xBX1,xX2 , 3 - xwhere the alloy convention is used to show mixtures of the organic cations and/or the halogens. Two organic cations, methylammonium and formamidinium, and three halogens, iodine, chlorine and bromine are studied. Electronic structures and polaron behavior is studied through first principle density functional theory (DFT) calculations using the Vienna Ab Initio Simulation Package (VASP). Local density approximation (LDA) pseudopotentials are used and a +U Hubbard correction of 8 eV is added; this method was shown to work with oxide perovskites. It is shown that a localized state is realized with the Hubbard correction in systems with an electron removed, residing in the band gap of each different structure. Thus, hole polarons are expected to be seen in these perovskites.

Small polaron formation and motion of holes in a-SiO2

International Nuclear Information System (INIS)

Hughes, R.C.; Emin, D.

1978-01-01

X-ray generated holes in SiO 2 are observed to be reduced to low mobility in times of the order of vibrational periods, 10 -12 s. The temperature dependence, electric field dependence and magnitude of this mobility for times up to about 100 ns are consistent with those of hole-like small polarons. The circumstances which favor the occurrence of rapid small polaron formation are a large effective mass (narrow valence band), the presence of the long-range hole-lattice interaction characteristic of an ionic material and the presence of disorder, all of which are found in amorphous SiO 2 . An alternative explanation involving trapping requires an extremely large localized state density and fortuitous temperature and field dependences of the hopping rates

Interacting Fermi gases in disordered one-dimensional lattices

International Nuclear Information System (INIS)

Xianlong, Gao; Polini, M.; Tosi, M. P.; Tanatar, B.

2006-01-01

Interacting two-component Fermi gases loaded in a one-dimensional (1D) lattice and subject to harmonic trapping exhibit intriguing compound phases in which fluid regions coexist with local Mott-insulator and/or band-insulator regions. Motivated by experiments on cold atoms inside disordered optical lattices, we present a theoretical study of the effects of a random potential on these ground-state phases. Within a density-functional scheme we show that disorder has two main effects: (i) it destroys the local insulating regions if it is sufficiently strong compared with the on-site atom-atom repulsion, and (ii) it induces an anomaly in the compressibility at low density from quenching of percolation

Solvated electron structure in glassy matrices

International Nuclear Information System (INIS)

Kevan, L.

1981-01-01

Current knowledge of the detailed geometrical structure of solvated electrons in aqueous and organic media is summarized. The geometry of solvated electrons in glassy methanol, ethanol, and 2-methyltetrahydrofuran is discussed. Advanced electron magnetic resonance methods and development of new methods of analysis of electron spin echo modulation patterns, second moment line shapes, and forbidden photon spin-flip transitions for paramagnetic species in these disordered systems are discussed. 66 references are cited

QUASI-ONE DIMENSIONAL CLASSICAL FLUIDS

Directory of Open Access Journals (Sweden)

J.K.Percus

2003-01-01

Full Text Available We study the equilibrium statistical mechanics of simple fluids in narrow pores. A systematic expansion is made about a one-dimensional limit of this system. It starts with a density functional, constructed from projected densities, which depends upon projected one and two-body potentials. The nature of higher order corrections is discussed.

Surface characterization and surface electronic structure of organic quasi-one-dimensional charge transfer salts

DEFF Research Database (Denmark)

Sing, M.; Schwingenschlögl, U.; Claessen, R.

2003-01-01

We have thoroughly characterized the surfaces of the organic charge-transfer salts TTF-TCNQ and (TMTSF)(2)PF6 which are generally acknowledged as prototypical examples of one-dimensional conductors. In particular x-ray-induced photoemission spectroscopy turns out to be a valuable nondestructive...

Photo-illuminated diamond as a solid-state source of solvated electrons in water for nitrogen reduction.

Science.gov (United States)

Zhu, Di; Zhang, Linghong; Ruther, Rose E; Hamers, Robert J

2013-09-01

The photocatalytic reduction of N₂ to NH₃ is typically hampered by poor binding of N₂ to catalytic materials and by the very high energy of the intermediates involved in this reaction. Solvated electrons directly introduced into the reactant solution can provide an alternative pathway to overcome such limitations. Here we demonstrate that illuminated hydrogen-terminated diamond yields facile electron emission into water, thus inducing reduction of N₂ to NH₃ at ambient temperature and pressure. Transient absorption measurements at 632 nm reveal the presence of solvated electrons adjacent to the diamond after photoexcitation. Experiments using inexpensive synthetic diamond samples and diamond powder show that photocatalytic activity is strongly dependent on the surface termination and correlates with the production of solvated electrons. The use of diamond to eject electrons into a reactant liquid represents a new paradigm for photocatalytic reduction, bringing electrons directly to reactants without requiring molecular adsorption to the surface.

RETRAN-02 one-dimensional kinetics model: a review

International Nuclear Information System (INIS)

Gose, G.C.; McClure, J.A.

1986-01-01

RETRAN-02 is a modular code system that has been designed for one-dimensional, transient thermal-hydraulics analysis. In RETRAN-02, core power behavior may be treated using a one-dimensional reactor kinetics model. This model allows the user to investigate the interaction of time- and space-dependent effects in the reactor core on overall system behavior for specific LWR operational transients. The purpose of this paper is to review the recent analysis and development activities related to the one dimensional kinetics model in RETRAN-02

Theories of the solvated electron

International Nuclear Information System (INIS)

Kestner, N.R.

1987-01-01

In this chapter the authors address only the final state of the electron, that is, the solvated state, which, if no chemical reaction would occur, is a stable entity with well-defined characteristics. Except for some metal-ammonia solutions, and possible a few other cases, such stable species, in reality, exist but a short time (often as short as microseconds). Nevertheless, this chapter only deals with this final time-independent,'' completely solvated,'' equilibrium species. The last statement is added to indicate that the solvent around the electron has also come to thermal equilibrium with the field of the charge

Evidence for polaron conduction in nanostructured manganese ferrite

International Nuclear Information System (INIS)

Gopalan, E Veena; Anantharaman, M R; Malini, K A; Saravanan, S; Kumar, D Sakthi; Yoshida, Yasuhiko

2008-01-01

Nanoparticles of manganese ferrite were prepared by the chemical co-precipitation technique. The dielectric parameters, namely, real and imaginary dielectric permittivity (ε' and ε-prime), ac conductivity (σ ac ) and dielectric loss tangent (tanδ), were measured in the frequency range of 100 kHz-8 MHz at different temperatures. The variations of dielectric dispersion (ε') and dielectric absorption (ε-prime) with frequency and temperature were also investigated. The variation of dielectric permittivity with frequency and temperature followed the Maxwell-Wagner model based on interfacial polarization in consonance with Koops phenomenological theory. The dielectric loss tangent and hence ε-prime exhibited a relaxation at certain frequencies and at relatively higher temperatures. The dispersion of dielectric permittivity and broadening of the dielectric absorption suggest the possibility of a distribution of relaxation time and the existence of multiple equilibrium states in manganese ferrite. The activation energy estimated from the dielectric relaxation is found to be high and is characteristic of polaron conduction in the nanosized manganese ferrite. The ac conductivity followed a power law dependence σ ac = Bω n typical of charge transport assisted by a hopping or tunnelling process. The observed minimum in the temperature dependence of the frequency exponent n strongly suggests that tunnelling of the large polarons is the dominant transport process

One-Dimensional Czedli-Type Islands

Science.gov (United States)

Horvath, Eszter K.; Mader, Attila; Tepavcevic, Andreja

2011-01-01

The notion of an island has surfaced in recent algebra and coding theory research. Discrete versions provide interesting combinatorial problems. This paper presents the one-dimensional case with finitely many heights, a topic convenient for student research.

Spinon confinement in a quasi-one-dimensional XXZ Heisenberg antiferromagnet

Science.gov (United States)

Lake, Bella; Bera, Anup K.; Essler, Fabian H. L.; Vanderstraeten, Laurens; Hubig, Claudius; Schollwock, Ulrich; Islam, A. T. M. Nazmul; Schneidewind, Astrid; Quintero-Castro, Diana L.

Half-integer spin Heisenberg chains constitute a key paradigm for quantum number fractionalization: flipping a spin creates a minimum of two elementary spinon excitations. These have been observed in numerous experiments. We report on inelastic neutron scattering experiments on the quasi-one-dimensional anisotropic spin-1/2 Heisenberg antiferromagnet SrCo2V2O8. These reveal a mechanism for temperature-induced spinon confinement, manifesting itself in the formation of sequences of spinon bound states. A theoretical description of this effect is achieved by a combination of analytical and numerical methods.

Zero-point energy effects in anion solvation shells.

Science.gov (United States)

Habershon, Scott

2014-05-21

By comparing classical and quantum-mechanical (path-integral-based) molecular simulations of solvated halide anions X(-) [X = F, Cl, Br and I], we identify an ion-specific quantum contribution to anion-water hydrogen-bond dynamics; this effect has not been identified in previous simulation studies. For anions such as fluoride, which strongly bind water molecules in the first solvation shell, quantum simulations exhibit hydrogen-bond dynamics nearly 40% faster than the corresponding classical results, whereas those anions which form a weakly bound solvation shell, such as iodide, exhibit a quantum effect of around 10%. This observation can be rationalized by considering the different zero-point energy (ZPE) of the water vibrational modes in the first solvation shell; for strongly binding anions, the ZPE of bound water molecules is larger, giving rise to faster dynamics in quantum simulations. These results are consistent with experimental investigations of anion-bound water vibrational and reorientational motion.

Theory of competitive solvation of polymers by two solvents and entropy-enthalpy compensation in the solvation free energy upon dilution with the second solvent.

Science.gov (United States)

Dudowicz, Jacek; Freed, Karl F; Douglas, Jack F

2015-06-07

We develop a statistical mechanical lattice theory for polymer solvation by a pair of relatively low molar mass solvents that compete for binding to the polymer backbone. A theory for the equilibrium mixture of solvated polymer clusters {AiBCj} and free unassociated molecules A, B, and C is formulated in the spirit of Flory-Huggins mean-field approximation. This theoretical framework enables us to derive expressions for the boundaries for phase stability (spinodals) and other basic properties of these polymer solutions: the internal energy U, entropy S, specific heat CV, extent of solvation Φsolv, average degree of solvation 〈Nsolv〉, and second osmotic virial coefficient B2 as functions of temperature and the composition of the mixture. Our theory predicts many new phenomena, but the current paper applies the theory to describe the entropy-enthalpy compensation in the free energy of polymer solvation, a phenomenon observed for many years without theoretical explanation and with significant relevance to liquid chromatography and other polymer separation methods.

Spectroscopy of Dipolar Fermions in Layered Two-Dimensional and Three-Dimensional Lattices

Science.gov (United States)

2011-09-06

Moreover, we consider other sources of spectral broadening: interaction-induced quasiparticle lifetimes and the different polarizabilities of the...and study Cooper pair binding [7,8], polaron quasiparticle residue [9], and pseudogap behavior of ultracold fermions across the BEC/BCS crossover [10...imaginary part of this energy is the quasiparticle lifetime, and the only source of quasiparticle decay is the p-wave particle loss. Thus the cloud

Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations.

Science.gov (United States)

Smart, Tyler J; Ping, Yuan

2017-10-04

Hematite (α-Fe 2 O 3 ) is a promising candidate as a photoanode material for solar-to-fuel conversion due to its favorable band gap for visible light absorption, its stability in an aqueous environment and its relatively low cost in comparison to other prospective materials. However, the small polaron transport nature in α-Fe 2 O 3 results in low carrier mobility and conductivity, significantly lowering its efficiency from the theoretical limit. Experimentally, it has been found that the incorporation of oxygen vacancies and other dopants, such as Sn, into the material appreciably enhances its photo-to-current efficiency. Yet no quantitative explanation has been provided to understand the role of oxygen vacancy or Sn-doping in hematite. We employed density functional theory to probe the small polaron formation in oxygen deficient hematite, N-doped as well as Sn-doped hematite. We computed the charged defect formation energies, the small polaron formation energy and hopping activation energies to understand the effect of defects on carrier concentration and mobility. This work provides us with a fundamental understanding regarding the role of defects on small polaron formation and transport properties in hematite, offering key insights into the design of new dopants to further improve the efficiency of transition metal oxides for solar-to-fuel conversion.

Photoelectron spectroscopy on the charge reorganization energy and small polaron binding energy of molecular film

Energy Technology Data Exchange (ETDEWEB)

Kera, Satoshi, E-mail: kera@ims.ac.jp [Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan); Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan); Ueno, Nobuo [Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan)

2015-10-01

Understanding of electron-phonon coupling as well as intermolecular interaction is required to discuss the mobility of charge carrier in functional molecular solids. This article summarizes recent progress in direct measurements of valence hole-vibration coupling in ultrathin films of organic semiconductors by using ultraviolet photoelectron spectroscopy (UPS). The experimental study of hole-vibration coupling of the highest occupied molecular orbital (HOMO) state in ordered monolayer film by UPS is essential to comprehend hole-hopping transport and small-polaron related transport in organic semiconductors. Only careful measurements can attain the high-resolution spectra and provide key parameters in hole-transport dynamics, namely the charge reorganization energy and small polaron binding energy. Analyses methods of the UPS HOMO fine feature and resulting charge reorganization energy and small polaron binding energy are described for pentacene and perfluoropentacene films. Difference between thin-film and gas-phase results is discussed by using newly measured high-quality gas-phase spectra of pentacene. Methodology for achieving high-resolution UPS measurements for molecular films is also described.

Multi-perspective views of students’ difficulties with one-dimensional vector and two-dimensional vector

Science.gov (United States)

Fauzi, Ahmad; Ratna Kawuri, Kunthi; Pratiwi, Retno

2017-01-01

Researchers of students’ conceptual change usually collects data from written tests and interviews. Moreover, reports of conceptual change often simply refer to changes in concepts, such as on a test, without any identification of the learning processes that have taken place. Research has shown that students have difficulties with vectors in university introductory physics courses and high school physics courses. In this study, we intended to explore students’ understanding of one-dimensional and two-dimensional vector in multi perspective views. In this research, we explore students’ understanding through test perspective and interviews perspective. Our research study adopted the mixed-methodology design. The participants of this research were sixty students of third semester of physics education department. The data of this research were collected by testand interviews. In this study, we divided the students’ understanding of one-dimensional vector and two-dimensional vector in two categories, namely vector skills of the addition of one-dimensionaland two-dimensional vector and the relation between vector skills and conceptual understanding. From the investigation, only 44% of students provided correct answer for vector skills of the addition of one-dimensional and two-dimensional vector and only 27% students provided correct answer for the relation between vector skills and conceptual understanding.

One-dimensional reactor kinetics model for RETRAN

International Nuclear Information System (INIS)

Gose, G.C.; Peterson, C.E.; Ellis, N.L.; McClure, J.A.

1981-01-01

This paper describes a one-dimensional spatial neutron kinetics model that was developed for the RETRAN code. The RETRAN -01 code has a point kinetics model to describe the reactor core behavior during thermal-hydraulic transients. A one-dimensional neutronics model has been developed for RETRAN-02. The ability to account for flux shape changes will permit an improved representation of the thermal and hydraulic feedback effects for many operational transients. 19 refs

ONE-DIMENSIONAL AND TWO-DIMENSIONAL LEADERSHIP STYLES

OpenAIRE

Nikola Stefanović

2007-01-01

In order to motivate their group members to perform certain tasks, leaders use different leadership styles. These styles are based on leaders' backgrounds, knowledge, values, experiences, and expectations. The one-dimensional styles, used by many world leaders, are autocratic and democratic styles. These styles lie on the two opposite sides of the leadership spectrum. In order to precisely define the leadership styles on the spectrum between the autocratic leadership style and the democratic ...

Preferential solvation of fluorenone and 4-hydroxyfluorenone in binary solvent mixtures

International Nuclear Information System (INIS)

Jozefowicz, Marek; Heldt, Janina R.

2003-01-01

Preferential solvation of fluorenone and 4-hydroxyfluorenone in binary solvent mixtures has been studied using steady-state spectroscopic measurements. This study concerns the solvent-induced shift of the absorption and fluorescence spectra of both molecules in two solvent mixtures, i.e., cyclohexane-tetrahydrofuran and cyclohexane-ethanol. The first system contains polar solute molecules, fluorenone and 4-hydroxyfluorenone, in a mixture of polar aprotic (tetrahydrofuran) and non-polar (cyclohexane) solvents. In the second solvents mixture, hydrogen bonding with solute molecules (ethanol) may occur. The results of spectroscopic measurements are analysed using theoretical models of Bakshiev, Mazurenko and Suppan which describe preferential solvation phenomena. In the case of cyclohexane-tetrahydrofuran mixtures, the deviation from linearity in the absorption and fluorescence solvatochromic shifts vs. the solution polarity is due to non-specific dipolar solvent-solute interactions. For cyclohexane-ethanol binary mixtures, both non-specific and specific (hydrogen bond and proton-relay tautomerization) interactions contribute to the observed solvatochromism

Theory of super-para-electric large polaron for gigantic photo-enhancements of dielectric constant and electronic conductivity in SrTiO3

International Nuclear Information System (INIS)

Yu Qiu; Nasu, Keiichiro

2005-01-01

In connection with the recent experimental discoveries on gigantic photoenhancements of the electronic conductivity and the quasi-static dielectric susceptibility in SrTiO 3 , we theoretically study a photo-generation mechanism of a charged ferroelectric domain in this quantum dielectric. The photo-generated electron, being quite itinerant in the 3d band of Ti 4+ , is assumed to couple weakly but quadratically with soft-anharmonic T 1u phonons in this quantum dielectric. The photo-generated electron is also assumed to couple strongly but linearly with the breathing type high energy phonons. Using a tight binding model for electron, we will show that these two types of electron-phonon couplings result in two types of polarons, a 'super-para-electric (SPE) large polaron' with a quasi-global parity violation, and an 'off-centre type self-trapped polaron' with only a local parity violation. We will also show that this SPE large polaron is nothing else but a singly charged (e - ) and conductive ferroelectric (or SPE) domain with a quasi macroscopic size. This polaron or domain is also shown to have a high mobility and a large quasi-static dielectric susceptibility

Non-relativistic Limit of a Dirac Polaron in Relativistic Quantum Electrodynamics

CERN Document Server

Arai, A

2006-01-01

A quantum system of a Dirac particle interacting with the quantum radiation field is considered in the case where no external potentials exist. Then the total momentum of the system is conserved and the total Hamiltonian is unitarily equivalent to the direct integral $\\int_{{\\bf R}^3}^\\oplus\\overline{H({\\bf p})}d{\\bf p}$ of a family of self-adjoint operators $\\overline{H({\\bf p})}$ acting in the Hilbert space $\\oplus^4{\\cal F}_{\\rm rad}$, where ${\\cal F}_{\\rm rad}$ is the Hilbert space of the quantum radiation field. The fibre operator $\\overline{H({\\bf p})}$ is called the Hamiltonian of the Dirac polaron with total momentum ${\\bf p} \\in {\\bf R}^3$. The main result of this paper is concerned with the non-relativistic (scaling) limit of $\\overline{H({\\bf p})}$. It is proven that the non-relativistic limit of $\\overline{H({\\bf p})}$ yields a self-adjoint extension of a Hamiltonian of a polaron with spin $1/2$ in non-relativistic quantum electrodynamics.

Polaron effects on nonlinear optical rectification in asymmetrical Gaussian potential quantum wells with applied electric fields

International Nuclear Information System (INIS)

Wu, Jinghe; Guo, Kangxian; Liu, Guanghui

2014-01-01

Polaron effects on nonlinear optical rectification in asymmetrical Gaussian potential quantum wells are studied by the effective mass approximation and the perturbation theory. The numerical results show that nonlinear optical rectification coefficients are strongly dependent on the barrier hight V 0 of the Gaussian potential quantum wells, the range L of the confinement potential and the electric field F. Besides, the numerical results show that no matter how V 0 , L and F change, taking into consideration polaron effects, the optical rectification coefficients χ 0 (2) get greatly enhanced.

Solvated protein-protein docking using Kyte-Doolittle-based water preferences

NARCIS (Netherlands)

Kastritis, P.; Visscher, K.M.; van Dijk, A.D.J.; Bonvin, A.M.J.J.

2013-01-01

HADDOCK is one of the few docking programs that can explicitly account for water molecules in the docking process. Its solvated docking protocol starts from hydrated molecules and a fraction of the resulting interfacial waters is subsequently removed in a biased Monte Carlo procedure based on

Solvated protein-protein docking using Kyte-Doolittle-based water preferences

NARCIS (Netherlands)

Kastritis, Panagiotis L.; Visscher, Koen M.; van Dijk, Aalt D.J.; Bonvin, Alexandre M.J.J.

HADDOCK is one of the few docking programs that can explicitly account for water molecules in the docking process. Its solvated docking protocol starts from hydrated molecules and a fraction of the resulting interfacial waters is subsequently removed in a biased Monte Carlo procedure based on

One- and zero-dimensional electron systems over liquid helium (Review article)

CERN Document Server

Kovdrya, Y Z

2003-01-01

Experimental and theoretical investigations of one-dimensional and zero-dimensional electron systems near the liquid helium surface are surveyed. The properties of electron states over the plane surface of liquid helium including thin layers of helium are considered. The methods of realization of one- and zero-dimensional electron systems are discussed, and the results of experimental and theoretical investigations of their properties are given. The experiments with localization processes in a quasi-one-dimensional electron systems on liquid helium are described. The collective effects in one-dimensional and quasi-one-dimensional electron systems are considered, and the point of possible application of low-dimensional electron systems on liquid helium in electron devices and quantum computers is discussed.

Shallow trapping vs. deep polarons in a hybrid lead halide perovskite, CH3NH3PbI3.

Science.gov (United States)

Kang, Byungkyun; Biswas, Koushik

2017-10-18

There has been considerable speculation over the nature of charge carriers in organic-inorganic hybrid perovskites, i.e., whether they are free and band-like, or they are prone to self-trapping via short range deformation potentials. Unusually long minority-carrier diffusion lengths and moderate-to-low mobilities, together with relatively few deep defects add to their intrigue. Here we implement density functional methods to investigate the room-temperature, tetragonal phase of CH 3 NH 3 PbI 3 . We compare charge localization behavior at shallow levels and associated lattice relaxation versus those at deep polaronic states. The shallow level originates from screened Coulomb interaction between the perturbed host and an excited electron or hole. The host lattice has a tendency towards forming these shallow traps where the electron or hole is localized not too far from the band edge. In contrast, there is a considerable potential barrier that must be overcome in order to initiate polaronic hole trapping. The formation of a hole polaron (I 2 - center) involves strong lattice relaxation, including large off-center displacement of the organic cation, CH 3 NH 3 + . This type of deep polaron is energetically unfavorable, and active shallow traps are expected to shape the carrier dynamics in this material.

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

Science.gov (United States)

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.

2017-10-01

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

Long-range inverse two-spin correlations in one-dimensional Potts lattices

International Nuclear Information System (INIS)

Tejero, C.F.; Cuesta, J.A.; Brito, R.

1989-01-01

The inverse two-spin correlation function of a one-dimensional three-state Potts lattice with constant nearest-neighbor interactions in a uniform external field is derived exactly. It is shown that the external field induces long-range correlations. The inverse two-spin correlation function decays in a monotonic exponential fashion for a ferromagnetic lattice, while it decays in an oscillatory exponential fashion for an antiferromagnetic lattice. With no external field the inverse two-spin correlation function has a finite range equal to that of the interactions

Application of a method for comparing one-dimensional and two-dimensional models of a ground-water flow system

International Nuclear Information System (INIS)

Naymik, T.G.

1978-01-01

To evaluate the inability of a one-dimensional ground-water model to interact continuously with surrounding hydraulic head gradients, simulations using one-dimensional and two-dimensional ground-water flow models were compared. This approach used two types of models: flow-conserving one-and-two dimensional models, and one-dimensional and two-dimensional models designed to yield two-dimensional solutions. The hydraulic conductivities of controlling features were varied and model comparison was based on the travel times of marker particles. The solutions within each of the two model types compare reasonably well, but a three-dimensional solution is required to quantify the comparison

Continuous registration of optical absorption spectra of periodically produced solvated electrons

International Nuclear Information System (INIS)

Krebs, P.

1975-01-01

Absorption spectra of unstable intermediates, such as solvated electrons, were usually taken point by point, recording the time-dependent light absorption after their production by a flash. The experimental arrangement for continuous recording of the spectra consists of a conventional one beam spectral photometer with a stabilized white light source, a monochromator, and a light detector. By periodic production of light absorbing intermediates such as solvated electrons, e.g., by ac uv light, a small ac signal is modulated on the light detector output which after amplification can be continuously recorded as a function of wavelength. This method allows the detection of absorption spectra when disturbances from the outside provide a signal-to-noise ratio smaller than 1

Solvation structures of lithium halides in methanol–water mixtures

International Nuclear Information System (INIS)

Sarkar, Atanu; Dixit, Mayank Kumar; Tembe, B.L.

2015-01-01

Highlights: • Potentials of mean force for Li + -halides are calculated in methanol–water mixtures. • Stable CIP for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. • The Li + ion is preferentially solvated by methanol molecules. • The halide ions are preferentially solvated by water molecules. - Abstract: The potentials of mean force (PMFs) for the ion pairs, Li + −Cl − , Li + −Br − and Li + −I − have been calculated in five methanol–water compositions. The results obtained are verified by trailing the trajectories and calculating the ion pair distance residence times. Local structures around the ions are studied using the radial distribution functions, density profiles, orientational correlation functions, running coordination numbers and excess coordination numbers. The major change in PMF is observed as the methanol mole fraction (x methanol ) is changed from 1.0 to 0.75. The stable contact ion pair occurring for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. The preferential solvation data show that the halide ions are always preferentially solvated by water molecules. Although the lithium ion is preferentially solvated by methanol molecules, there is significant affinity towards water molecules as well

Standard electrode potential, Tafel equation, and the solvation thermodynamics.

Science.gov (United States)

Matyushov, Dmitry V

2009-06-21

Equilibrium in the electronic subsystem across the solution-metal interface is considered to connect the standard electrode potential to the statistics of localized electronic states in solution. We argue that a correct derivation of the Nernst equation for the electrode potential requires a careful separation of the relevant time scales. An equation for the standard metal potential is derived linking it to the thermodynamics of solvation. The Anderson-Newns model for electronic delocalization between the solution and the electrode is combined with a bilinear model of solute-solvent coupling introducing nonlinear solvation into the theory of heterogeneous electron transfer. We therefore are capable of addressing the question of how nonlinear solvation affects electrochemical observables. The transfer coefficient of electrode kinetics is shown to be equal to the derivative of the free energy, or generalized force, required to shift the unoccupied electronic level in the bulk. The transfer coefficient thus directly quantifies the extent of nonlinear solvation of the redox couple. The current model allows the transfer coefficient to deviate from the value of 0.5 of the linear solvation models at zero electrode overpotential. The electrode current curves become asymmetric in respect to the change in the sign of the electrode overpotential.

Crystal structure and packing analysis of nitrofurantoin N,N-dimethylformamide solvate

Energy Technology Data Exchange (ETDEWEB)

Cvetkovski, A., E-mail: aleksandar.cvetkovski@ugd.edu.mk [University Goce Delcev, Faculty of Medical Sciences, Krste Misirkov bb (Macedonia, The Former Yugoslav Republic of); Ferretti, V. [University of Ferrara, Department of Chemical and Pharmaceutical Sciences (Italy)

2016-07-15

The N, N′-dimethylformamide solvated crystal of the drug nitrofurantoin has been prepared and analysed by single-crystal X-ray diffraction. The two co-crystallized molecules, in the 1 : 1 stoichiometric ratio, are linked by a medium/strong N–H···O hydrogen bond (N···O is 2.759 (3) Å) and a weaker C–H···O interaction to form isolated supramolecular adducts, that in turn are packed into the lattice framework mainly through C–H···O hydrogen bonds. Two-dimensional fingerprint plots of Hirshfeld surfaces are used to visualize, analyze and compare intermolecular interactions found in the title compound and in similar structures.

Decay of Polarons and Molecules in a Strongly Polarized Fermi Gas

DEFF Research Database (Denmark)

Bruun, Georg; Massignan, P.

2010-01-01

, and that it vanishes much faster than the energy difference between the two states, thereby confirming the first order nature of the polaron-molecule transition. In the regime where each state is metastable, we find quasiparticle lifetimes which are much longer than what is expected for a usual Fermi liquid. Our...

Delocalization of Relativistic Dirac Particles in Disordered One-Dimensional Systems and Its Implementation with Cold Atoms

International Nuclear Information System (INIS)

Zhu Shiliang; Zhang Danwei; Wang, Z. D.

2009-01-01

We study theoretically the localization of relativistic particles in disordered one-dimensional chains. It is found that the relativistic particles tend to delocalization in comparison with the nonrelativistic particles with the same disorder strength. More intriguingly, we reveal that the massless Dirac particles are entirely delocalized for any energy due to the inherent chiral symmetry, leading to a well-known result that particles are always localized in one-dimensional systems for arbitrary weak disorders to break down. Furthermore, we propose a feasible scheme to detect the delocalization feature of the Dirac particles with cold atoms in a light-induced gauge field.

Implications of the formation of small polarons in Li2O2 for Li-air batteries

Science.gov (United States)

Kang, Joongoo; Jung, Yoon Seok; Wei, Su-Huai; Dillon, Anne C.

2012-01-01

Lithium-air batteries (LABs) are an intriguing next-generation technology due to their high theoretical energy density of ˜11 kWh/kg. However, LABs are hindered by both poor rate capability and significant polarization in cell voltage, primarily due to the formation of Li2O2 in the air cathode. Here, by employing hybrid density functional theory, we show that the formation of small polarons in Li2O2 limits electron transport. Consequently, the low electron mobility μ = 10-10-10-9 cm2/V s contributes to both the poor rate capability and the polarization that limit the LAB power and energy densities. The self-trapping of electrons in the small polarons arises from the molecular nature of the conduction band states of Li2O2 and the strong spin polarization of the O 2p state. Our understanding of the polaronic electron transport in Li2O2 suggests that designing alternative carrier conduction paths for the cathode reaction could significantly improve the performance of LABs at high current densities.

Optical Characterization of the Hole Polaron in a Series of Diketopyrrolopyrrole Polymers Used for Organic Photovoltaics

Directory of Open Access Journals (Sweden)

Evan L. Williams

2014-12-01

Full Text Available A strategy that is often used for designing low band gap polymers involves the incorporation of electron-rich (donor and electron-deficient (acceptor conjugated segments within the polymer backbone. In this paper we investigate such a series of Diketopyrrolopyrrole (DPP-based co-polymers. The co-polymers consisted of a DPP unit attached to a phenylene, naphthalene, or anthracene unit. Additionally, polymers utilizing either the thiophene-flanked DPP or the furan-flanked DPP units paired with the naphthalene comonomer were compared. As these polymers have been used as donor materials and subsequent hole transporting materials in organic solar cells, we are specifically interested in characterizing the optical absorption of the hole polaron of these DPP based copolymers. We employ chemical doping, electrochemical doping, and photoinduced absorption (PIA studies to probe the hole polaron absorption spectra. While some donor-acceptor polymers have shown an appreciable capacity to generate free charge carriers upon photoexcitation, no polaron signal was observed in the PIA spectrum of the polymers in this study. The relations between molecular structure and optical properties are discussed.

One dimensional reactor core model

International Nuclear Information System (INIS)

Kostadinov, V.; Stritar, A.; Radovo, M.; Mavko, B.

1984-01-01

The one dimensional model of neutron dynamic in reactor core was developed. The core was divided in several axial nodes. The one group neutron diffusion equation for each node is solved. Feedback affects of fuel and water temperatures is calculated. The influence of xenon, boron and control rods is included in cross section calculations for each node. The system of equations is solved implicitly. The model is used in basic principle Training Simulator of NPP Krsko. (author)

Advanced dielectric continuum model of preferential solvation

Science.gov (United States)

Basilevsky, Mikhail; Odinokov, Alexey; Nikitina, Ekaterina; Grigoriev, Fedor; Petrov, Nikolai; Alfimov, Mikhail

2009-01-01

A continuum model for solvation effects in binary solvent mixtures is formulated in terms of the density functional theory. The presence of two variables, namely, the dimensionless solvent composition y and the dimensionless total solvent density z, is an essential feature of binary systems. Their coupling, hidden in the structure of the local dielectric permittivity function, is postulated at the phenomenological level. Local equilibrium conditions are derived by a variation in the free energy functional expressed in terms of the composition and density variables. They appear as a pair of coupled equations defining y and z as spatial distributions. We consider the simplest spherically symmetric case of the Born-type ion immersed in the benzene/dimethylsulfoxide (DMSO) solvent mixture. The profiles of y(R ) and z(R ) along the radius R, which measures the distance from the ion center, are found in molecular dynamics (MD) simulations. It is shown that for a given solute ion z(R ) does not depend significantly on the composition variable y. A simplified solution is then obtained by inserting z(R ), found in the MD simulation for the pure DMSO, in the single equation which defines y(R ). In this way composition dependences of the main solvation effects are investigated. The local density augmentation appears as a peak of z(R ) at the ion boundary. It is responsible for the fine solvation effects missing when the ordinary solvation theories, in which z =1, are applied. These phenomena, studied for negative ions, reproduce consistently the simulation results. For positive ions the simulation shows that z ≫1 (z =5-6 at the maximum of the z peak), which means that an extremely dense solvation shell is formed. In such a situation the continuum description fails to be valid within a consistent parametrization.

Numerical solution of multigroup diffuse equations of one-dimensional geometry

International Nuclear Information System (INIS)

Pavelesku, M.; Adam, S.

1975-01-01

The one-dimensional diffuse theory is used for reactor physics calculations of fast reactors. Computer program based on the one-dimensional diffuse theory is speedy and not memory consuming. The algorithm is described for the three-zone fast reactor criticality computation in one-dimensional diffusion approximation. This algorithm is realised on IBM 370/135 computer. (I.T.)

Quantum pumping induced by disorder in one dimension

Energy Technology Data Exchange (ETDEWEB)

Qin, Jihong [Department of Physics, University of Science and Technology Beijing, Beijing 100083 (China); Guo, Huaiming, E-mail: hmguo@buaa.edu.cn [Department of Physics, Beihang University, Beijing 100191 (China)

2016-07-01

The topological property in one dimension is protected by symmetry. Based on a concrete model, we study the effect of disorder preserving or breaking the symmetry and show the nature of symmetry protecting in the one dimensional topological phase. A stable quantum pumping can be constructed within the topological model. It is shown that an integer charge is pumped across a periodic chain in a cyclic process. Furthermore we find that not only the quantum pumping is stable to on-site disorder, but also can be induced by it. These results may be realized experimentally using quasicrystals. - Highlights: • We study the effect of disorder preserving or breaking the symmetry. • We show that an integer charge is pumped across a periodic chain in a cyclic process. • Not only the quantum pumping is stable to on-site disorder, but also can be induced by it.

Ionic Liquids: Radiation Chemistry, Solvation Dynamics and Reactivity Patterns

International Nuclear Information System (INIS)

Wishart, J.F.

2011-01-01

Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs generally have low volatilities and are combustion-resistant, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of primary radiation chemistry, charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of reactions and product distributions. We study these issues by characterization of primary radiolysis products and measurements of their yields and reactivity, quantification of electron solvation dynamics and scavenging of electrons in different states of solvation. From this knowledge we wish to learn how to predict radiolytic mechanisms and control them or mitigate their effects on the properties of materials used in nuclear fuel processing, for example, and to apply IL radiation chemistry to answer questions about general chemical reactivity in ionic liquids that will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that the slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increase the importance of pre-solvated electron reactivity and consequently alter product distributions and subsequent chemistry. This difference from conventional solvents has profound effects on predicting and controlling radiolytic yields

Expanding the structural landscape of niclosamide: a high Z ' polymorph, two new solvates and monohydrate H_A

DEFF Research Database (Denmark)

Sovago, Ioana; Bond, Andrew D.

2015-01-01

to be twinned by twofold rotation around that axis. The acetonitrile molecules occupy channels in the structure. A complete structure is provided for niclosamide monohydrate, C13H8Cl2N2O4·H2O, polymorph HA, obtained by Rietveld refinement against laboratory powder X-ray diffraction data. It has been suggested...... that this compound is related to the methanol solvate of niclosamide [Harriss, Wilson & Radosevljevic Evans (2014). Acta Cryst. C70, 758-763], but it is found that the two are not fully isostructural: they contain isostructural two-dimensional layers, but the layers are arranged differently in the two structures....... This suggests that HA may have the potential for polytypism, and features in the Rietveld difference curve indicate that a polytype fully isostructural with the methanol solvate might be present....

Vibronic effects and destruction of exciton coherence in optical spectra of J-aggregates: A variational polaron transformation approach

Energy Technology Data Exchange (ETDEWEB)

Bloemsma, E.A.; Silvis, M.H.; Stradomska, A.; Knoester, J., E-mail: j.knoester@rug.nl

2016-12-20

Using a symmetry adapted polaron transformation of the Holstein Hamiltonian, we study the interplay of electronic excitation-vibration couplings, resonance excitation transfer interactions, and temperature in the linear absorption spectra of molecular J-aggregates. Semi-analytical expressions for the spectra are derived and compared with results obtained from direct numerical diagonalization of the Hamiltonian in the two-particle basis set representation. At zero temperature, we show that our polaron transformation reproduces both the collective (exciton) and single-molecule (vibrational) optical response associated with the appropriate standard perturbation limits. Specifically, for the molecular dimer excellent agreement with the spectra from the two-particle approach for the entire range of model parameters is obtained. This is in marked contrast to commonly used polaron transformations. Upon increasing the temperature, the spectra show a transition from the collective to the individual molecular features, which results from the thermal destruction of the exciton coherence.

Solvation quantities from a COSMO-RS equation of state

International Nuclear Information System (INIS)

Panayiotou, C.; Tsivintzelis, I.; Aslanidou, D.; Hatzimanikatis, V.

2015-01-01

Highlights: • Extension of the successful COSMO-RS model to an equation-of-state model. • Two scaling constants, obtained from atom-specific contributions. • Overall estimation of the solvation quantities and contributions. - Abstract: This work focuses on the extension of the successful COSMO-RS model of mixtures into an equation-of-state model of fluids and its application for the estimation of solvation/hydration quantities of a variety of chemical substances. These quantities include free-energies, enthalpies and entropies of hydration as well as the separate contributions to each of them. Emphasis is given on the estimation of contributions from the conformational changes of solutes upon solvation and the associated restructuring of solvent in its immediate neighborhood. COSMO-RS is a quantum-mechanics based group/segment contribution model in which the Quasi-Chemical (QC) approach is used for the description of the non-random distribution of interacting segments in the system. Thus, the equation-of-state development is done through such a QC framework. The new model will not need any adjustable parameters for the strong specific interactions, such as hydrogen bonds, since they will be provided by the quantum-mechanics based cosmo-files – a key feature of COSMO-RS model. It will need, however, one volumetric and one energy parameter per fluid, which are scaling constants or molecular descriptors of the fluid and are obtained from rather easily available data such as densities, boiling points, vapor pressures, heats of vaporization or second virial coefficients. The performance and the potential of the new equation-of-state model to become a fully predictive model are critically discussed

Effects of polarons on static polarizabilities and second order hyperpolarizabilities of conjugated polymers

International Nuclear Information System (INIS)

Wang Ya-Dong; Meng Yan; Di Bing; Wang Shu-Ling; An Zhong

2010-01-01

According to the one-dimensional tight-binding Su—Schrieffer—Heeger model, we have investigated the effects of charged polarons on the static polarizability, α xx , and the second order hyperpolarizabilities, γ xxxx , of conjugated polymers. Our results are consistent qualitatively with previous ab initio and semi-empirical calculations. The origin of the universal growth is discussed using a local-view formalism that is based on the local atomic charge derivatives. Furthermore, combining the Su-Schrieffer-Heeger model and the extended Hubbard model, we have investigated systematically the effects of electron-electron interactions on α xx and γ xxxx of charged polymer chains. For a fixed value of the nearest-neighbour interaction V, the values of α xx and γ xxxx increase as the on-site Coulomb interaction U increases for U c and decrease with U for U > U c , where U c is a critical value of U at which the static polarizability or the second order hyperpolarizability reaches a maximal value of α max or γ max . It is found that the effect of the e-e interaction on the value of α xx is dependent on the ratio between U and V for either a short or a long charged polymer. Whereas, that effect on the value of γ xxxx is sensitive both to the ratio of U to V and to the size of the molecule. (rapid communication)

Localization and delocalization of a one-dimensional system coupled with the environment

Science.gov (United States)

Zhu, Hong-Jun; Xiong, Shi-Jie

2010-03-01

We investigate several models of a one-dimensional chain coupling with surrounding atoms to elucidate disorder-induced delocalization in quantum wires, a peculiar behaviour against common wisdom. We show that the localization length is enhanced by disorder of side sites in the case of strong disorder, but in the case of weak disorder there is a plateau in this dependence. The above behaviour is the conjunct influence of the coupling to the surrounding atoms and the antiresonant effect. We also discuss different effects and their physical origin of different types of disorder in such systems. The numerical results show that coupling with the surrounding atoms can induce either the localization or delocalization effect depending on the values of parameters.

Nonpolar solvation dynamics for a nonpolar solute in room ...

Indian Academy of Sciences (India)

Sandipa Indra

2018-01-30

Jan 30, 2018 ... Keywords. Solvation dynamics; nonpolar solvation; ionic liquid; molecular dynamics; linear response theory. 1. ... J. Chem. Sci. (2018) 130:3 spectrum of the excited probe molecule for imida- .... Therefore, the solute and the RTIL ions interact only ... interval of 30 ps from a long equilibrium trajectory of dura-.

Gravitational anomalies and one-dimensional behavior of black holes

Energy Technology Data Exchange (ETDEWEB)

Majhi, Bibhas Ranjan [Indian Institute of Technology Guwahati, Department of Physics, Guwahati, Assam (India)

2015-12-15

It has been pointed out by Bekenstein and Mayo that the behavior of the black hole's entropy or information flow is similar to information flow through one-dimensional channel. Here I analyze the same issue with the use of gravitational anomalies. The rate of the entropy change (S) and the power (P) of the Hawking emission are calculated from the relevant components of the anomalous stress tensor under the Unruh vacuum condition. I show that the dependence of S on the power is S ∝ P{sup 1/2}, which is identical to that for the information flow in a one-dimensional system. This is established by using the (1+1)-dimensional gravitational anomalies first. Then the fact is further bolstered by considering the (1+3)-dimensional gravitational anomalies. It is found that, in the former case, the proportionality constant is exactly identical to the one-dimensional situation, known as Pendry's formula, while in the latter situation its value decreases. (orig.)

Topological superconductor in quasi-one-dimensional Tl2 -xMo6Se6

Science.gov (United States)

Huang, Shin-Ming; Hsu, Chuang-Han; Xu, Su-Yang; Lee, Chi-Cheng; Shiau, Shiue-Yuan; Lin, Hsin; Bansil, Arun

2018-01-01

We propose that the quasi-one-dimensional molybdenum selenide compound Tl2 -xMo6Se6 is a time-reversal-invariant topological superconductor induced by intersublattice pairing, even in the absence of spin-orbit coupling (SOC). No noticeable change in superconductivity is observed in Tl-deficient (0 ≤x ≤0.1 ) compounds. At weak SOC, the superconductor prefers the triplet d vector lying perpendicular to the chain direction and two-dimensional E2 u symmetry, which is driven to a nematic order by spontaneous rotation symmetry breaking. The locking energy of the d vector is estimated to be weak and hence the proof of its direction would rely on tunneling or phase-sensitive measurements.

Preferential Solvation of an Asymmetric Redox Molecule

Energy Technology Data Exchange (ETDEWEB)

Han, Kee Sung; Rajput, Nav Nidhi; Vijayakumar, M.; Wei, Xiaoliang; Wang, Wei; Hu, Jian Z.; Persson, Kristin A.; Mueller, Karl T.

2016-12-15

The fundamental correlations between inter-molecular interactions, solvation structure and functionality of electrolytes are in many cases unknown, particularly for multi-component liquid systems. In this work, we explore such correlations by investigating the complex interplay between solubility and solvation structure for the electrolyte system comprising N-(ferrocenylmethyl)-N,N-dimethyl-N-ethylammonium bistrifluoromethylsulfonimide (Fc1N112-TFSI) dissolved in a ternary carbonate solvent mixture using combined NMR relaxation and computational analyses. Probing the evolution of the solvent-solvent, ion-solvent and ion-ion interactions with an increase in solute concentration provides a molecular level understanding of the solubility limit of the Fc1N112-TFSI system. An increase in solute con-centration leads to pronounced Fc1N112-TFSI contact-ion pair formation by diminishing solvent-solvent and ion-solvent type interactions. At the solubility limit, the precipitation of solute is initiated through agglomeration of contact-ion pairs due to overlapping solvation shells.

Proton solvation and proton transfer in chemical and electrochemical processes

International Nuclear Information System (INIS)

Lengyel, S.; Conway, B.E.

1983-01-01

This chapter examines the proton solvation and characterization of the H 3 O + ion, proton transfer in chemical ionization processes in solution, continuous proton transfer in conductance processes, and proton transfer in electrode processes. Topics considered include the condition of the proton in solution, the molecular structure of the H 3 O + ion, thermodynamics of proton solvation, overall hydration energy of the proton, hydration of H 3 O + , deuteron solvation, partial molal entropy and volume and the entropy of proton hydration, proton solvation in alcoholic solutions, analogies to electrons in semiconductors, continuous proton transfer in conductance, definition and phenomenology of the unusual mobility of the proton in solution, solvent structure changes in relation to anomalous proton mobility, the kinetics of the proton-transfer event, theories of abnormal proton conductance, and the general theory of the contribution of transfer reactions to overall transport processes

One-way mode transmission in one-dimensional phononic crystal plates

Science.gov (United States)

Zhu, Xuefeng; Zou, Xinye; Liang, Bin; Cheng, Jianchun

2010-12-01

We investigate theoretically the band structures of one-dimensional phononic crystal (PC) plates with both antisymmetric and symmetric structures, and show how unidirectional transmission behavior can be obtained for either antisymmetric waves (A modes) or symmetric waves (S modes) by exploiting mode conversion and selection in the linear plate systems. The theoretical approach is illustrated for one PC plate example where unidirectional transmission behavior is obtained in certain frequency bands. Employing harmonic frequency analysis, we numerically demonstrate the one-way mode transmission for the PC plate with finite superlattice by calculating the steady-state displacement fields under A modes source (or S modes source) in forward and backward direction, respectively. The results show that the incident waves from A modes source (or S modes source) are transformed into S modes waves (or A modes waves) after passing through the superlattice in the forward direction and the Lamb wave rejections in the backward direction are striking with a power extinction ratio of more than 1000. The present structure can be easily extended to two-dimensional PC plate and efficiently encourage practical studies of experimental realization which is believed to have much significance for one-way Lamb wave mode transmission.

Solvation of graphite oxide in water-methanol binary polar solvents

Energy Technology Data Exchange (ETDEWEB)

You, Shujie; Yu, Junchun; Sundqvist, Bertil; Talyzin, Alexandr V. [Department of Physics, Umeaa University, SE-901 87 Umeaa (Sweden)

2012-12-15

The phase transition between two solvated phases was studied by DSC for graphite oxide (GO) powders immersed in water-methanol mixtures of various compositions. GO forms solid solvates with two different compositions when immersed in methanol. Reversible phase transition between two solvate states due to insertion/desertion of methanol monolayer occurs upon temperature variations. The temperature point and the enthalpy ({Delta}H) of the phase transition are maximal for pure methanol and decrease linearly with increase of water fraction up to 30%. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Hidden magnetism in periodically modulated one dimensional dipolar fermions

Science.gov (United States)

Fazzini, S.; Montorsi, A.; Roncaglia, M.; Barbiero, L.

2017-12-01

The experimental realization of time-dependent ultracold lattice systems has paved the way towards the implementation of new Hubbard-like Hamiltonians. We show that in a one-dimensional two-components lattice dipolar Fermi gas the competition between long range repulsion and correlated hopping induced by periodically modulated on-site interaction allows for the formation of hidden magnetic phases, with degenerate protected edge modes. The magnetism, characterized solely by string-like nonlocal order parameters, manifests in the charge and/or in the spin degrees of freedom. Such behavior is enlighten by employing Luttinger liquid theory and numerical methods. The range of parameters for which hidden magnetism is present can be reached by means of the currently available experimental setups and probes.

Madelung and Hubbard interactions in polaron band model of doped organic semiconductors

Science.gov (United States)

Png, Rui-Qi; Ang, Mervin C.Y.; Teo, Meng-How; Choo, Kim-Kian; Tang, Cindy Guanyu; Belaineh, Dagmawi; Chua, Lay-Lay; Ho, Peter K.H.

2016-01-01

The standard polaron band model of doped organic semiconductors predicts that density-of-states shift into the π–π* gap to give a partially filled polaron band that pins the Fermi level. This picture neglects both Madelung and Hubbard interactions. Here we show using ultrahigh workfunction hole-doped model triarylamine–fluorene copolymers that Hubbard interaction strongly splits the singly-occupied molecular orbital from its empty counterpart, while Madelung (Coulomb) interactions with counter-anions and other carriers markedly shift energies of the frontier orbitals. These interactions lower the singly-occupied molecular orbital band below the valence band edge and give rise to an empty low-lying counterpart band. The Fermi level, and hence workfunction, is determined by conjunction of the bottom edge of this empty band and the top edge of the valence band. Calculations are consistent with the observed Fermi-level downshift with counter-anion size and the observed dependence of workfunction on doping level in the strongly doped regime. PMID:27582355

Probing exotic phases of interacting two-dimensional carriers using one-dimensional density modulation

Science.gov (United States)

Mueed, M. A.

In this Thesis, we present low-temperature magnetotransport studies of two-dimensional (2D) electron and hole systems confined to GaAs quantum wells and subjected to a one-dimensional, periodic density modulation. The modulation is achieved through the piezo-electric effect in GaAs as we fabricate a periodic, strain-inducing superlattice on the sample surface. Under varying perpendicular magnetic field, whenever the carriers' cyclotron orbit becomes commensurate with the modulation period, the magnetoresistance exhibits a minimum value. The resulting oscillations, known as the commensurability oscillations, directly measure the carriers' Fermi wave vector. Imposing a density modulation thus allows us to study the Fermi contour properties of 2D electrons and holes near zero field, and composite fermions (CFs) near the half filling of the lowest Landau level, i.e., filling factor nu=1/2. The application of a parallel magnetic field (B||) also features extensively in the Thesis. First, we use commensurability oscillations to capture the B||-induced deformation and the eventual splitting of the Fermi contour of 2D electrons. We also deduce the scattering time anisotropy of hole-flux CFs whose Fermi contour is rendered anisotropic by B||. Moreover, we study the anisotropic (warped) Fermi contour of 2D holes and hole-flux CFs in wide quantum well samples at B||=0. The results provide evidence that CFs inherit Fermi contour properties from their zero-field counterparts. We further investigate the fate of CFs near the bilayer quantum Hall states at nu=1 and 1/2 induced by a large B||. We observe that the commensurability features of CFs near nu=1 are consistent with half the total carrier density, implying that CFs prefer to stay in separate layers and show a two-component behavior. In contrast, close to nu=1/2, CFs appear single-layer-like (single-component) as their commensurability features correspond to the total density. This finding sheds light on the different

Polaron-electron assisted giant dielectric dispersion in SrZrO{sub 3} high-k dielectric

Energy Technology Data Exchange (ETDEWEB)

Borkar, Hitesh; Barvat, Arun; Pal, Prabir; Kumar, Ashok, E-mail: ashok553@nplindia.org [CSIR-National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi 110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-National Physical Laboratory (CSIR-NPL) Campus, Dr. K S Krishnan Marg, New Delhi 110012 (India); Shukla, A. K. [CSIR-National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi 110012 (India); Pulikkotil, J. J. [CSIR-National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi 110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-National Physical Laboratory (CSIR-NPL) Campus, Dr. K S Krishnan Marg, New Delhi 110012 (India); Computation and Networking Facility, CSIR-National Physical Laboratory, New Delhi 110012 (India)

2016-06-07

The SrZrO{sub 3} is a well known high-k dielectric constant (∼22) and high optical bandgap (∼5.8 eV) material and one of the potential candidates for future generation nanoelectronic logic elements (8 nm node technology) beyond silicon. Its dielectric behavior is fairly robust and frequency independent till 470 K; however, it suffers a strong small-polaron based electronic phase transition (T{sub e}) linking 650 to 750 K. The impedance spectroscopy measurements revealed the presence of conducting grains and grain boundaries at elevated temperature which provide energetic mobile charge carriers with activation energy in the range of 0.7 to 1.2 eV supporting the oxygen ions and proton conduction. X-ray photoemission spectroscopy measurements suggest the presence of weak non-stoichiometric O{sup 2−} anions and hydroxyl species bound to different sites at the surface and bulk. These thermally activated charge carriers at elevated temperature significantly contribute to the polaronic based dielectric anomaly and conductivity. Our dielectric anomaly supports pseudo phase transition due to high degree of change in ZrO{sub 6} octahedral angle in the temperature range of 650–750 K, where electron density and phonon vibration affect the dielectric and conductivity properties.

Absorption in one-dimensional metallic-dielectric photonic crystals

International Nuclear Information System (INIS)

Yu Junfei; Shen Yifeng; Liu Xiaohan; Fu Rongtang; Zi Jian; Zhu Zhiqiang

2004-01-01

We show theoretically that the absorption of one-dimensional metallic-dielectric photonic crystals can be enhanced considerably over the corresponding constituent metal. By properly choosing the structural and material parameters, the absorption of one-dimensional metallic-dielectric photonic crystals can be enhanced by one order of magnitude in the visible and in the near infrared regions. It is found that the absorptance of such photonic crystals increases with increasing number of periods. Rules on how to obtain a absorption enhancement in a certain frequency range are discussed. (letter to the editor)

Prediction of inorganic superconductors with quasi-one-dimensional crystal structure

International Nuclear Information System (INIS)

Volkova, L M; Marinin, D V

2013-01-01

Models of superconductors having a quasi-one-dimensional crystal structure based on the convoluted into a tube Ginzburg sandwich, which comprises a layered dielectric–metal–dielectric structure, have been suggested. The critical crystal chemistry parameters of the Ginzburg sandwich determining the possibility of the emergence of superconductivity and the T c value in layered high-T c cuprates, which could have the same functions in quasi-one-dimensional fragments (sandwich-type tubes), have been examined. The crystal structures of known low-temperature superconductors, in which one can mark out similar quasi-one-dimensional fragments, have been analyzed. Five compounds with quasi-one-dimensional structures, which can be considered as potential parents of new superconductor families, possibly with high transition temperatures, have been suggested. The methods of doping and modification of these compounds are provided. (paper)

Correlation induced electron-hole asymmetry in quasi- two-dimensional iridates.

Science.gov (United States)

Pärschke, Ekaterina M; Wohlfeld, Krzysztof; Foyevtsova, Kateryna; van den Brink, Jeroen

2017-09-25

The resemblance of crystallographic and magnetic structures of the quasi-two-dimensional iridates Ba 2 IrO 4 and Sr 2 IrO 4 to La 2 CuO 4 points at an analogy to cuprate high-Tc superconductors, even if spin-orbit coupling is very strong in iridates. Here we examine this analogy for the motion of a charge (hole or electron) added to the antiferromagnetic ground state. We show that correlation effects render the hole and electron case in iridates very different. An added electron forms a spin polaron, similar to the cuprates, but the situation of a removed electron is far more complex. Many-body 5d 4 configurations form which can be singlet and triplet states of total angular momentum that strongly affect the hole motion. This not only has ramifications for the interpretation of (inverse-)photoemission experiments but also demonstrates that correlation physics renders electron- and hole-doped iridates fundamentally different.Some iridate compounds such as Sr 2 IrO 4 have electronic and atomic structures similar to quasi-2D copper oxides, raising the prospect of high temperature superconductivity. Here, the authors show that there is significant electron-hole asymmetry in iridates, contrary to expectations from the cuprates.

Electron spin resonance of the solvation of radiation-produced silver atoms in alcohol-water mixtures

International Nuclear Information System (INIS)

Li, A.S.W.; Kevan, L.

1982-01-01

Frozen solutions of silver salts exposed to 60 Co γ-irradiation form silver atoms by reaction of radiation-produced electrons with the silver ion. At 4 K the silver atoms are initially produced in a nonequilibrium or presolvated state and upon brief thermal excitation to 77 K the first solvation shell geometry changes towards an equilibrium or solvated silver atom. This is most pronounced in water but also occurs in methanol, ethanol and n-propanol matrices. The changes in the electron spin resonance magnetic parameters upon silver atom solvation have been determined. In alcohol-water mixtures Ag 0 is preferentially solvated by polycrystalline water at low alcohol concentration. Above a particular alcohol mole percent Ag 0 suddenly changes its environment to a glassy alcohol one. This sudden change occurs at 17, 13 and 6 mol % methanol, ethanol and n-propanol, respectively. These mole percents correlate with the minimum of the excess enthalpy of mixing and with the hydrogen atom trapping ability of these alcohol-water mixtures. The results also suggest that the local environmental disorder around Ag 0 increases with alcohol chain length in alcohol-water frozen solutions. (author)

Stopping single photons in one-dimensional circuit quantum electrodynamics systems

International Nuclear Information System (INIS)

Shen, J.-T.; Povinelli, M. L.; Sandhu, Sunil; Fan Shanhui

2007-01-01

We propose a mechanism to stop and time reverse single photons in one-dimensional circuit quantum electrodynamics systems. As a concrete example, we exploit the large tunability of the superconducting charge quantum bit (charge qubit) to predict one-photon transport properties in multiple-qubit systems with dynamically controlled transition frequencies. In particular, two qubits coupled to a waveguide give rise to a single-photon transmission line shape that is analogous to electromagnetically induced transparency in atomic systems. Furthermore, by cascading double-qubit structures to form an array and dynamically controlling the qubit transition frequencies, a single photon can be stopped, stored, and time reversed. With a properly designed array, two photons can be stopped and stored in the system at the same time. Moreover, the unit cell of the array can be designed to be of deep subwavelength scale, miniaturizing the circuit

Quantitative measurements of magnetic polaron binding on acceptors in CdMnTe alloys

Science.gov (United States)

Nhung, Tran Hong; Planel, R.

1983-03-01

The acceptor binding energy is measured as a function of Temperature and composition in Cd1-x Mnx Te alloys, by time resolved spectroscopy. The Bound magnetic polaron effect is measured and compared with a theory accouting for magnetic saturation and fluctuations.

Ion solvation in polymer blends and block copolymer melts: effects of chain length and connectivity on the reorganization of dipoles.

Science.gov (United States)

Nakamura, Issei

2014-05-29

We studied the thermodynamic properties of ion solvation in polymer blends and block copolymer melts and developed a dipolar self-consistent field theory for polymer mixtures. Our theory accounts for the chain connectivity of polymerized monomers, the compressibility of the liquid mixtures under electrostriction, the permanent and induced dipole moments of monomers, and the resultant dielectric contrast among species. In our coarse-grained model, dipoles are attached to the monomers and allowed to rotate freely in response to electrostatic fields. We demonstrate that a strong electrostatic field near an ion reorganizes dipolar monomers, resulting in nonmonotonic changes in the volume fraction profile and the dielectric function of the polymers with respect to those of simple liquid mixtures. For the parameter sets used, the spatial variations near an ion can be in the range of 1 nm or larger, producing significant differences in the solvation energy among simple liquid mixtures, polymer blends, and block copolymers. The solvation energy of an ion depends substantially on the chain length in block copolymers; thus, our theory predicts the preferential solvation of ions arising from differences in chain length.

Thermal conductivity in one-dimensional nonlinear systems

Science.gov (United States)

Politi, Antonio; Giardinà, Cristian; Livi, Roberto; Vassalli, Massimo

2000-03-01

Thermal conducitivity of one-dimensional nonlinear systems typically diverges in the thermodynamic limit, whenever the momentum is conserved (i.e. in the absence of interactions with an external substrate). Evidence comes from detailed studies of Fermi-Pasta-Ulam and diatomic Toda chains. Here, we discuss the first example of a one-dimensional system obeying Fourier law : a chain of coupled rotators. Numerical estimates of the thermal conductivity obtained by simulating a chain in contact with two thermal baths at different temperatures are found to be consistent with those ones based on linear response theory. The dynamics of the Fourier modes provides direct evidence of energy diffusion. The finiteness of the conductivity is traced back to the occurrence of phase-jumps. Our conclusions are confirmed by the analysis of two variants of the rotator model.

Trimesic acid dimethyl sulfoxide solvate: space group revision

Directory of Open Access Journals (Sweden)

Sylvain Bernès

2008-07-01

Full Text Available The structure of the title solvate, C9H6O6·C2H6OS, was determined 30 years ago [Herbstein, Kapon & Wasserman (1978. Acta Cryst. B34, 1613–1617], with data collected at room temperature, and refined in the space group P21. The present redetermination, based on high-resolution diffraction data, shows that the actual space group is more likely to be P21/m. The crystal structure contains layers of trimesic acid molecules lying on mirror planes. A mirror plane also passes through the S and O atoms of the solvent molecule. The molecules in each layer are interconnected through strong O—H...O hydrogen bonds, forming a two-dimensional supramolecular network within each layer. The donor groups are the hydroxyls of the trimesic acid molecules, while the acceptors are the carbonyl or the sulfoxide O atoms.

Water-Induced Dimensionality Reduction in Metal-Halide Perovskites

KAUST Repository

Turedi, Bekir; Lee, Kwangjae; Dursun, Ibrahim; Alamer, Badriah Jaber; Wu, Zhennan; Alarousu, Erkki; Mohammed, Omar F.; Cho, Namchul; Bakr, Osman

2018-01-01

. Here we employ water to directly transform films of the three-dimensional (3D) perovskite CsPbBr3 to stable two-dimensional (2D) perovskite-related CsPb2Br5. A sequential dissolution-recrystallization process governs this water induced transformation

Recent results on solvation dynamics of electron and spur reactions of solvated electron in polar solvents studied by femtosecond laser spectroscopy and picosecond pulse radiolysis

International Nuclear Information System (INIS)

Mostafavi, M.

2006-01-01

Here, we report several studies done recently at ELYSE laboratory on the solvation dynamics of electron and on the kinetics of solvated electron in the spur reactions, performed by femtosecond laser spectroscopy and picosecond pulse radiolysis, respectively. Solvated electrons have been produced in polyol (1,2-Etanediol, 1,2-Propanediol and 1,3-Propanediol) by two-photon ionization of the solvent with 263 nm femtosecond laser pulses at room temperature. The two-photon absorption coefficient of these solvents at 263 nm has been determined. The dynamics of electron solvation in polyols has been studied by pump-probe transient absorption spectroscopy. So, time resolved absorption spectra ranging from 430 to 720 nm have been measured (Figure 1). A blue shift of the spectra is observed for the first tens of picoseconds. Using Bayesian data analysis method, the observed solvation dynamics are reconstructed with different models: stepwise mechanisms, continuous relaxation models or combinations of stepwise and continuous relaxation. That analysis clearly indicates that it is not obvious to select a unique model to describe the solvation dynamics of electron in diols. We showed that several models are able to reproduce correctly the data: a two-step model, a heterogeneous or bi-exponential continuous relaxation model and even a hybrid model with a stepwise transition and homogeneous continuous relaxation. Nevertheless, the best fits are given by the continuous spectral relaxation models. The fact that the time-evolution of the absorption spectrum of the solvated electron in diols can be accurately described by the temperature dependent absorption spectrum of the ground state solvated electron suggests that the spectral blue shift is mostly caused by the continuous relaxation of the electron trapped in a large distribution of solvent cages. Similar trends on electron solvation dynamics are observed in the cases of 1,2-ethanediol, 1,3-propanediol and 1,2 propanediol

Controlled size and one-dimensional growth

Indian Academy of Sciences (India)

875–881. c Indian Academy of Sciences. Synthesis of azamacrocycle stabilized palladium nanoparticles: Controlled size and one-dimensional growth. JEYARAMAN ATHILAKSHMI and DILLIP KUMAR CHAND. ∗. Department of Chemistry, Indian Institute of Technology Madras, Chennai 600036, India e-mail: dillip@iitm.ac.

Solvation of the electron in alcohols studied using the Argonne picosecond pulse radiolysis system

International Nuclear Information System (INIS)

Jonah, C.D.; Kenney-Wallace, G.A.

1979-01-01

With a stroboscopic pulse radiolysis system, it is possible to measure the reactions of solvated electrons and dry electrons and the solvation time of electrons in alcohols from 20 psec to 350 psec. The solvation in alcohol and alcohol-alkane solutions is a complex process which depends on the microscopic structure of the fluid, so that the studies of solvation in alcohols as a function of temperature or as a function of the concentration of the alcohols must take into account the structure of the fluid being studied. The relaxation processes may not be dominant at low temperature. However, in room temperature alcohols, pre-existing traps are the dominant means of electron trapping. The extrapolation to water may be reasonable since water and alcohols both give similar final species. To obtain such idea of the solvation process in alcohols, the change of the absorption of electrons at 500 nm was measured. At very low concentration of alcohols in alkanes, electrons form a complex with a cluster of alcohol molecules, and the most probable size of this cluster is two alcohols (C 4 , C 10 ). The species formed is not solvated electrons, since the characteristic spectrum of solvated electrons is absent, and the conductivity of the species is far above that of solvated electrons. (Yamashita, S.)

Preferential solvation: dividing surface vs excess numbers.

Science.gov (United States)

Shimizu, Seishi; Matubayasi, Nobuyuki

2014-04-10

How do osmolytes affect the conformation and configuration of supramolecular assembly, such as ion channel opening and actin polymerization? The key to the answer lies in the excess solvation numbers of water and osmolyte molecules; these numbers are determinable solely from experimental data, as guaranteed by the phase rule, as we show through the exact solution theory of Kirkwood and Buff (KB). The osmotic stress technique (OST), in contrast, purposes to yield alternative hydration numbers through the use of the dividing surface borrowed from the adsorption theory. However, we show (i) OST is equivalent, when it becomes exact, to the crowding effect in which the osmolyte exclusion dominates over hydration; (ii) crowding is not the universal driving force of the osmolyte effect (e.g., actin polymerization); (iii) the dividing surface for solvation is useful only for crowding, unlike in the adsorption theory which necessitates its use due to the phase rule. KB thus clarifies the true meaning and limitations of the older perspectives on preferential solvation (such as solvent binding models, crowding, and OST), and enables excess number determination without any further assumptions.

Solvation of excess electrons trapped in charge pockets on molecular surfaces

Science.gov (United States)

Jalbout, Abraham F.

This work considers the ability of hydrogen fluoride (HF) to solvate excess electrons located on cyclic hydrocarbon surfaces. The principle applied involves the formation of systems in which excess electrons can be stabilized not only on concentrated molecular surface charge pockets but also by HF. Recent studies have shown that OH groups can form stable hydrogen-bonded networks on one side of a hydrocarbon surface (i.e. cyclohexane sheets), at the same time, the hydrogen atoms on the opposite side of this surface form a pocket of positive charge can attract the excess electron. This density can be further stabilized by the addition of an HF molecule that can form an 'anion with an internally solvated electron' (AISE) state. These systems are shown to be stable with respect to vertical electron detachment (VDE).

Infrared spectroscopy of model electrochemical interfaces in ultrahigh vacuum: some implications for ionic and chemisorbate solvation at electrode surfaces

Science.gov (United States)

Villegas, Ignacio; Kizhakevariam, Naushad; Weaver, Michael J.

1995-07-01

The utility of infrared reflection-absorption spectroscopy (IRAS) for examining structure and bonding for model electrochemical interfaces in ultrahigh vacuum (UHV) is illustrated, focusing specifically on the solvation of cations and chemisorbed carbon monoxide on Pt(111). These systems were chosen partly in view of the availability of IRAS data (albeit limited to chemisorbate vibrations) for the corresponding in-situ metal-solution interfaces, enabling direct spectral comparisons to be made with the "UHV electrochemical model" systems. Kelvin probe measurements of the metal-UHV surface potential changes (ΔΦ) attending alterations in the interfacial composition are also described: these provide the required link to the in-situ electrode potentials as well as yielding additional insight into surface solvation. Variations in the negative electronic charge density and, correspondingly, in the cation surface concentration (thereby mimicking charge-induced alterations in the electrode potential below the potential of zero charge) are achieved by potassium atom dosage onto Pt(111). Of the solvents selected for discussion here — deuterated water, methanol, and acetonitrile — the first two exhibit readily detectable vibrational bands which provide information on the ionic solvation structure. Progressively dosing these solvents onto Pt(111) in the presence of low potassium coverages yields marked alterations in the solvent vibrational bands which can be understood in terms of sequential cation solvation. Comparison between these spectra for methanol with analogous data for sequential methanol solvation of gas-phase alkali cations enables the influence of the interfacial environment to be assessed. The effects of solvating chemisorbed CO are illustrated for acetonitrile; the markedly larger shifts in CO frequencies and binding sites for dilute CO adlayers can be accounted for in terms of short-range coadsorbate interactions in addition to longer-range Stark effects

Photoinduced electron transfer and solvation in iodide-doped acetonitrile clusters.

Science.gov (United States)

Ehrler, Oli T; Griffin, Graham B; Young, Ryan M; Neumark, Daniel M

2009-04-02

We have used ultrafast time-resolved photoelectron imaging to measure charge transfer dynamics in iodide-doped acetonitrile clusters I(-)(CH(3)CN)(n) with n = 5-10. Strong modulations of vertical detachment energies were observed following charge transfer from the halide, allowing interpretation of the ongoing dynamics. We observe a sharp drop in the vertical detachment energy (VDE) within 300-400 fs, followed by a biexponential increase that is complete by approximately 10 ps. Comparison to theory suggests that the iodide is internally solvated and that photodetachment results in formation of a diffuse electron cloud in a confined cavity. We interpret the initial drop in VDE as a combination of expansion of the cavity and localization of the excess electron on one or two solvent molecules. The subsequent increase in VDE is attributed to a combination of the I atom leaving the cavity and rearrangement of the acetonitrile molecules to solvate the electron. The n = 5-8 clusters then show a drop in VDE of around 50 meV on a much longer time scale. The long-time VDEs are consistent with those of (CH(3)CN)(n)(-) clusters with internally solvated electrons. Although the excited-state created by the pump pulse decays by emission of a slow electron, no such decay is seen by 200 ps.

One dimensional models of excitons in carbon nanotubes

DEFF Research Database (Denmark)

Cornean, Horia Decebal; Duclos, P.; Pedersen, Thomas Garm

Excitons in carbon nanotubes may be modeled by two oppositely charged particles living on the surface of a cylinder. We derive three one dimensional effective Hamiltonians which become exact as the radius of the cylinder vanishes. Two of them are solvable.......Excitons in carbon nanotubes may be modeled by two oppositely charged particles living on the surface of a cylinder. We derive three one dimensional effective Hamiltonians which become exact as the radius of the cylinder vanishes. Two of them are solvable....

One-dimensional models of excitons in carbon nanotubes

DEFF Research Database (Denmark)

Cornean, Horia Decebal; Duclos, Pierre; Pedersen, Thomas Garm

2004-01-01

Excitons in carbon nanotubes may be modeled by two oppositely charged particles living on the surface of a cylinder. We derive three one-dimensional effective Hamiltonians which become exact as the radius of the cylinder vanishes. Two of them are solvable.......Excitons in carbon nanotubes may be modeled by two oppositely charged particles living on the surface of a cylinder. We derive three one-dimensional effective Hamiltonians which become exact as the radius of the cylinder vanishes. Two of them are solvable....

Comparison of zero-dimensional and one-dimensional thermonuclear burn computations for the reversed-field pinch reactor (RFPR)

International Nuclear Information System (INIS)

Nebel, R.A.; Hagenson, R.L.; Moses, R.W.; Krakowski, R.A.

1980-01-01

Conceptual fusion reactor designs of the Reversed-Field Pinch Reactor (RFPR) have been based on profile-averaged zero-dimensional (point) plasma models. The plasma response/performance that has been predicted by the point plasma model is re-examined by a comprehensive one-dimensional (radial) burn code that has been developed and parametrically evaluated for the RFPR. Agreement is good between the zero-dimensional and one-dimensional models, giving more confidence in the RFPR design point reported previously from the zero-dimensional analysis

Peltier heat of a small polaron in a magnetic semiconductor

International Nuclear Information System (INIS)

Liu, N.H.; Emin, D.

1985-01-01

For the first time the heat transported with a small polaron in both antiferromagnetic and ferromagnetic semiconductors is calculated. This heat, the Peltier heat, π, is obtained from the change of the entropy of the total system upon introduction of a charge carrier. We explicitly consider both the intrasite and intersite exchange interactions between a small polaron and the interacting spins of a spin-1/2 magnet. There are two competing magnetic contributions to the Peltier heat. First, adding the carrier increases the spin entropy of the system. This provides a positive contribution to π. Second, the exchange between the carrier and the sites about it enhances the exchange binding between these sites. This reduces the energetically allowable spin configurations and provides a negative contribution to π. At extremely high temperatures when kT exceeds the intrasite exchange energy, the first effect dominates. Then π is simply augmented by kT ln 2. However, well below the magnetic transition temperature the second effect dominates. In the experimentally accessible range between these limits both effects are comparable and sizable. The net magnetic contribution to the Peltier heat rises with temperature. Thus, a carrier's interactions with its magnetic environment produces a significant and distinctive contribution to its Peltier heat

Peltier heat of a small polaron in a magnetic semiconductor

International Nuclear Information System (INIS)

Liu, N.L.H.; Emin, D.

1984-01-01

The heat transported with a small polaron in both antiferromagnetic and ferromagnetic semiconductors is calculated. This heat, the Peltier heat, π, is obtained from the change of the entropy of the total system upon introduction of a charge carrier. We explicitly consider both the intrasite and intersite exchange interactions between a small polaron and the interacting spins of a spin-1/2 magnet. There are two competing magnetic contributions to the Peltier heat. First, adding the carrier increases the spin entropy of the system. This provides a positive contribution to π. Second, the exchange between the carrier and the sites about it enhances the exchange binding between these sites. This reduces the energetically allowable spin configurations and provides a negative contribution to π. At extremely high temperature when kT exceeds the intrasite exchange energy, the first effect dominates. Then π is simply augmented by kTln2. However, well below the magnetic transition temperature the second effect dominates. In the experimentally accessible range between these limits both effects are comparable and sizable. The net magnetic contribution to the Peltier heat rises with temperature. Thus, a carrier's interactions with its magnetic environment produces a significant and distinctive contribution to its Peltier heat

Study of one dimensional magnetic system via field theory

International Nuclear Information System (INIS)

Talim, S.L.

1988-04-01

We present a study of one-dimensional magnetic system using field theory methods. We studied the discreteness effects in a classical anisotropic one dimensional antiferromagnet in an external magnetic field. It is shown that for TMMC, at the temperatures and magnetic fields where most experiments have been done, the corrections are small and can be neglected. (author)

Remarks for one-dimensional fractional equations

Directory of Open Access Journals (Sweden)

Massimiliano Ferrara

2014-01-01

Full Text Available In this paper we study a class of one-dimensional Dirichlet boundary value problems involving the Caputo fractional derivatives. The existence of infinitely many solutions for this equations is obtained by exploiting a recent abstract result. Concrete examples of applications are presented.

Solvated electrons at elevated temperatures in different alcohols: Temperature and molecular structure effects

Energy Technology Data Exchange (ETDEWEB)

Yan, Yu [Department of Nuclear Engineering and Management, Graduate School of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656 (Japan); Lin, Mingzhang [Nuclear Science and Engineering Directorate, Japan Atomic Energy Agency, 2-4 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1195 (Japan); Katsumura, Yosuke, E-mail: katsu@n.t.u-tokyo.ac.j [Department of Nuclear Engineering and Management, Graduate School of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656 (Japan); Nuclear Professional School, Graduate School of Engineering, University of Tokyo, 2-22 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1188 (Japan); Fu, Haiying; Muroya, Yusa [Nuclear Professional School, Graduate School of Engineering, University of Tokyo, 2-22 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1188 (Japan)

2010-12-15

The absorption spectra of solvated electrons in pentanol, hexanol and octanol are measured from 22 to 200, 22 to 175 and 50 to150 {sup o}C, respectively, at a fixed pressure of 15 MPa, using nanosecond pulse radiolysis technique. The results show that the peak positions of the absorption spectra have a red-shift (shift to longer wavelengths) as temperature increases, similar to water and other alcohols. Including the above mentioned data, a compilation of currently available experimental data on the energy of absorption maximum (E{sub max}) of solvated electrons changed with temperature in monohydric alcohols, diols and triol is presented. E{sub max} of solvated electron is larger in those alcohols that have more OH groups at all the temperatures. The molecular structure effect, including OH numbers, OH position and carbon chain length, is investigated. For the primary alcohols with same OH group number and position, the temperature coefficient increases with increase in chain length. For the alcohols with same chain length and OH numbers, temperature coefficient is larger for the symmetric alcohols than the asymmetric ones.

Tris[2-(deuteriomethylsulfanylphenyl]phosphine deuteriochloroform 0.125-solvate

Directory of Open Access Journals (Sweden)

Seik Weng Ng

2008-05-01

Full Text Available The title deuterated tripodal phosphine, C21H12D9PS3·0.125CDCl3, crystallizes as two independent molecules, one of which lies on a general position and the other about a threefold rotation axis, and as a deuteriochloroform solvate. The solvent molecule is disordered about a site of symmetry 3, so that the ratio of phosphine to solvent is 8:1. The P atom adopts a pyramidal coordination geometry.

Scattering theory for one-dimensional step potentials

International Nuclear Information System (INIS)

Ruijsenaars, S.N.M.; Bongaarts, P.J.M.

1977-01-01

The scattering theory is treated for the one-dimensional Dirac equation with potentials that are bounded, measurable, real-valued functions on the real line, having constant values, not necessarily the same, on the left and on the right side of a compact interval. Such potentials appear in the Klein paradox. It is shown that appropriately modified wave operators exist and that the corresponding S-operator is unitary. The connection between time-dependent scattering theory and time-independent scattering theory in terms of incoming and outgoing plane wave solutions is established and some further properties are proved. All results and their proofs have a straightforward translation to the one-dimensional Schroedinger equation with the same class of step potentials

Apparent destruction of superconductivity in the disordered one-dimensional limit

International Nuclear Information System (INIS)

Graybeal, J.M.; Mankiewich, P.M.; Dynes, R.C.; Beasley, M.R.

1987-01-01

We present the results of a model-system study of the competition between superconductivity and disorder in narrow superconducting wires. As one moves from the two-dimensional regime toward the one-dimensional limit, large and systematic reductions in the superconducting transition temperature are obtained. The observed behavior extrapolates to the total destruction of superconductivity in the disordered one-dimensional limit. Our findings are in clear disagreement with a recent theoretical treatment. In addition, the superconducting fluctuations appear to be modified by disorder for the narrowest samples

Thermoelectric properties of one-dimensional graphene antidot arrays

International Nuclear Information System (INIS)

Yan, Yonghong; Liang, Qi-Feng; Zhao, Hui; Wu, Chang-Qin; Li, Baowen

2012-01-01

We investigate the thermoelectric properties of one-dimensional (1D) graphene antidot arrays by nonequilibrium Green's function method. We show that by introducing antidots to the pristine graphene nanoribbon the thermal conductance can be reduced greatly while keeping the power factor still high, thus leading to an enhanced thermoelectric figure of merit (ZT). Our numerical results indicate that ZT values of 1D antidot graphene arrays can be up to unity, which means the 1D graphene antidot arrays may be promising for thermoelectric applications. -- Highlights: ► We study thermoelectric properties of one-dimensional (1D) graphene antidot arrays. ► Thermoelectric figure of merit (ZT) of 1D antidot arrays can exceed unity. ► ZT of 1D antidot arrays is larger than that of two-dimensional arrays.

Specificities of one-dimensional dissipative magnetohydrodynamics

Energy Technology Data Exchange (ETDEWEB)

Popov, P. V., E-mail: popov.pv@mipt.ru [National Research Center Kurchatov Institute (Russian Federation)

2016-11-15

One-dimensional dynamics of a plane slab of cold (β ≪ 1) isothermal plasma accelerated by a magnetic field is studied in terms of the MHD equations with a finite constant conductivity. The passage to the limit β → 0 is analyzed in detail. It is shown that, at β = 0, the character of the solution depends substantially on the boundary condition for the electric field at the inner plasma boundary. The relationship between the boundary condition for the pressure at β > 0 and the conditions for the electric field at β = 0 is found. The stability of the solution against one-dimensional longitudinal perturbations is analyzed. It is shown that, in the limit β → 0, the stationary solution is unstable if the time during which the acoustic wave propagates across the slab is longer than the time of magnetic field diffusion. The growth rate and threshold of instability are determined, and results of numerical simulation of its nonlinear stage are presented.

Third sound in one and two dimensional modulated structures

International Nuclear Information System (INIS)

Komuro, T.; Kawashima, H., Shirahama, K.; Kono, K.

1996-01-01

An experimental technique is developed to study acoustic transmission in one and two dimensional modulated structures by employing third sound of a superfluid helium film. In particular, the Penrose lattice, which is a two dimensional quasiperiodic structure, is studied. In two dimensions, the scattering of third sound is weaker than in one dimension. Nevertheless, the authors find that the transmission spectrum in the Penrose lattice, which is a two dimensional prototype of the quasicrystal, is observable if the helium film thickness is chosen around 5 atomic layers. The transmission spectra in the Penrose lattice are explained in terms of dynamical theory of diffraction

The one-loop Green's functions of dimensionally reduced gauge theories

International Nuclear Information System (INIS)

Ketov, S.V.; Prager, Y.S.

1988-01-01

The dimensional regularization technique as well as that by dimensional reduction is applied to the calculation of the regularized one-loop Green's functions in dsub(o)-dimensional Yang-Mills theory with real massless scalars and spinors in arbitrary (real) representations of a gauge group G. As a particular example, the super-symmetrically regularized one-loop Green's functions of the N=4 supersymmetric Yang-Mills model are derived. (author). 17 refs

Solvation of ions in the gas-phase: a molecular dynamics simulation

Science.gov (United States)

Cabarcos, Orlando M.; Lisy, James M.

1996-07-01

Molecular dynamics simulations have been performed on the collision between a cesium ion and a cluster of twenty methanol molecules. This process, generating a solvated ion, was studied over a range (1 to 25 eV) of eight collision energies. Preliminary analysis of this gas phase solvation has included the distribution of final ion cluster sizes, fragmentation patterns, solvation timescales and energetics. Two distinct patterns have emerged: a ballistic penetration of the neutral cluster at the higher collision energies and an evaporative evolution of the cluster ion at lower collision energies.

One-Dimensional Photonic Crystal Superprisms

Science.gov (United States)

Ting, David

2005-01-01

Theoretical calculations indicate that it should be possible for one-dimensional (1D) photonic crystals (see figure) to exhibit giant dispersions known as the superprism effect. Previously, three-dimensional (3D) photonic crystal superprisms have demonstrated strong wavelength dispersion - about 500 times that of conventional prisms and diffraction gratings. Unlike diffraction gratings, superprisms do not exhibit zero-order transmission or higher-order diffraction, thereby eliminating cross-talk problems. However, the fabrication of these 3D photonic crystals requires complex electron-beam substrate patterning and multilayer thin-film sputtering processes. The proposed 1D superprism is much simpler in structural complexity and, therefore, easier to design and fabricate. Like their 3D counterparts, the 1D superprisms can exhibit giant dispersions over small spectral bands that can be tailored by judicious structure design and tuned by varying incident beam direction. Potential applications include miniature gas-sensing devices.

Appropriateness of one-dimensional calculations for repository analysis

International Nuclear Information System (INIS)

Eaton, R.R.

1994-01-01

This paper brings into focus the results of numerous studies that have addressed issues associated with the validity of assumptions which are used to justify reducing the dimensionality of numerical calculations of water flow through Yucca Mountain, NV. It is shown that in many cases, one-dimensional modeling is more rigorous than previously assumed

Anomalous dimensionality dependence of diffusion in a rugged energy landscape: How pathological is one dimension?

Science.gov (United States)

Seki, Kazuhiko; Bagchi, Kaushik; Bagchi, Biman

2016-05-01

Diffusion in one dimensional rugged energy landscape (REL) is predicted to be pathologically different (from any higher dimension) with a much larger chance of encountering broken ergodicity [D. L. Stein and C. M. Newman, AIP Conf. Proc. 1479, 620 (2012)]. However, no quantitative study of this difference has been reported, despite the prevalence of multidimensional physical models in the literature (like a high dimensional funnel guiding protein folding/unfolding). Paradoxically, some theoretical studies of these phenomena still employ a one dimensional diffusion description for analytical tractability. We explore the dimensionality dependent diffusion on REL by carrying out an effective medium approximation based analytical calculations and compare them with the available computer simulation results. We find that at an intermediate level of ruggedness (assumed to have a Gaussian distribution), where diffusion is well-defined, the value of the effective diffusion coefficient depends on dimensionality and changes (increases) by several factors (˜5-10) in going from 1d to 2d. In contrast, the changes in subsequent transitions (like 2d to 3d and 3d to 4d and so on) are far more modest, of the order of 10-20% only. When ruggedness is given by random traps with an exponential distribution of barrier heights, the mean square displacement (MSD) is sub-diffusive (a well-known result), but the growth of MSD is described by different exponents in one and higher dimensions. The reason for such strong ruggedness induced retardation in the case of one dimensional REL is discussed. We also discuss the special limiting case of infinite dimension (d = ∞) where the effective medium approximation becomes exact and where theoretical results become simple. We discuss, for the first time, the role of spatial correlation in the landscape on diffusion of a random walker.

The ground state energy of a bound polaron in the presence of a magnetic field

Energy Technology Data Exchange (ETDEWEB)

Zorkani, I [International Centre for Theoretical Physics, Trieste (Italy); Belhissi, R [Faculte des Sciences Dhar Mahraz, Fes (Morocco). Dept. de Physique

1995-09-01

A theoretical calculation for the ground state energy of a bound polaron as a function of the magnetic field is presented. The theory is based on a variational approach using a trial wave function proposed by Devreese et al. in the absence of the magnetic field. It was shown that his function is adequate for all electron - phonon coupling {alpha} and all parameter {gamma}{sub 0} which is the ratio between the L.O. phonon energy and the Colombian one. Analytical results are obtained in the weak coupling limit. (author). 27 refs, 4 figs, 1 tab.

Polaronic and bipolaronic structures in the adiabatic Hubbard-Holstein model involving 2 electrons and its extensions

International Nuclear Information System (INIS)

Proville, L.

1998-01-01

This thesis brings its contribution to the bipolaronic theory which might explain the origin of superconductivity at high temperature. A polaron is a quasiparticle made up of a localized electron and a deformation in the crystal structure. 2 electrons in singlet states localized on the same site form a bipolaron. Whenever the Coulomb repulsion between the 2 electrons is too strong bipolaron turns into 2 no bound polarons. We study the existence and the mobility of bipolarons. We describe the electron-phonon interaction by the Holstein term and the Coulomb repulsion by the Hubbard term. 2 assumptions are made: - the local electron-phonon interaction is strong and opposes the Coulomb repulsion between Hubbard type electrons - the system is close to the adiabatic limit. The system is reduced to 2 electrons in order to allow an exact treatment and the investigation of some bipolaronic bound states. At 2-dimensions the existence of bipolarons requires a very strong coupling which forbids any classical mobility. In some cases an important tunneling effect appears and we show that mobile bipolarons exist in a particular parameter range. Near the adiabatic limit we prove that polaronic and bipolaronic structures exist for a great number of electrons. (A.C.)

Underwater striling engine design with modified one-dimensional model

Directory of Open Access Journals (Sweden)

Daijin Li

2015-05-01

Full Text Available Stirling engines are regarded as an efficient and promising power system for underwater devices. Currently, many researches on one-dimensional model is used to evaluate thermodynamic performance of Stirling engine, but in which there are still some aspects which cannot be modeled with proper mathematical models such as mechanical loss or auxiliary power. In this paper, a four-cylinder double-acting Stirling engine for Unmanned Underwater Vehicles (UUVs is discussed. And a one-dimensional model incorporated with empirical equations of mechanical loss and auxiliary power obtained from experiments is derived while referring to the Stirling engine computer model of National Aeronautics and Space Administration (NASA. The P-40 Stirling engine with sufficient testing results from NASA is utilized to validate the accuracy of this one-dimensional model. It shows that the maximum error of output power of theoretical analysis results is less than 18% over testing results, and the maximum error of input power is no more than 9%. Finally, a Stirling engine for UUVs is designed with Schmidt analysis method and the modified one-dimensional model, and the results indicate this designed engine is capable of showing desired output power.

Analytical solutions of one-dimensional advection–diffusion

Indian Academy of Sciences (India)

Analytical solutions are obtained for one-dimensional advection –diffusion equation with variable coefficients in a longitudinal finite initially solute free domain,for two dispersion problems.In the first one,temporally dependent solute dispersion along uniform flow in homogeneous domain is studied.In the second problem the ...

Generalized formula for electron emission taking account of the polaron effect

Science.gov (United States)

Barengolts, Yu A.; Beril, S. I.; Barengolts, S. A.

2018-01-01

A generalized formula is derived for the electron emission current as a function of temperature, field, and electron work function in a metal-dielectric system that takes account of the quantum nature of the image forces. In deriving the formula, the Fermi-Dirac distribution for electrons in a metal and the quantum potential of the image obtained in the context of electron polaron theory are used.

Optical spectroscopy of two-dimensional layered (C(6)H(5)C(2)H(4)-NH(3))(2)-PbI(4) perovskite.

Science.gov (United States)

Gauthron, K; Lauret, J-S; Doyennette, L; Lanty, G; Al Choueiry, A; Zhang, S J; Brehier, A; Largeau, L; Mauguin, O; Bloch, J; Deleporte, E

2010-03-15

We report on optical spectroscopy (photoluminescence and photoluminescence excitation) on two-dimensional self-organized layers of (C(6)H(5)C(2)H(4)-NH(3))(2)-PbI(4) perovskite. Temperature and excitation power dependance of the optical spectra gives a new insight into the excitonic and the phononic properties of this hybrid organic/inorganic semiconductor. In particular, exciton-phonon interaction is found to be more than one order of magnitude higher than in GaAs QWs. As a result, photoluminescence emission lines have to be interpreted in the framework of a polaron model.

Parton Theory of Magnetic Polarons: Mesonic Resonances and Signatures in Dynamics

Science.gov (United States)

Grusdt, F.; Kánasz-Nagy, M.; Bohrdt, A.; Chiu, C. S.; Ji, G.; Greiner, M.; Greif, D.; Demler, E.

2018-01-01

When a mobile hole is moving in an antiferromagnet it distorts the surrounding Néel order and forms a magnetic polaron. Such interplay between hole motion and antiferromagnetism is believed to be at the heart of high-temperature superconductivity in cuprates. In this article, we study a single hole described by the t -Jz model with Ising interactions between the spins in two dimensions. This situation can be experimentally realized in quantum gas microscopes with Mott insulators of Rydberg-dressed bosons or fermions, or using polar molecules. We work at strong couplings, where hole hopping is much larger than couplings between the spins. In this regime we find strong theoretical evidence that magnetic polarons can be understood as bound states of two partons, a spinon and a holon carrying spin and charge quantum numbers, respectively. Starting from first principles, we introduce a microscopic parton description which is benchmarked by comparison with results from advanced numerical simulations. Using this parton theory, we predict a series of excited states that are invisible in the spectral function and correspond to rotational excitations of the spinon-holon pair. This is reminiscent of mesonic resonances observed in high-energy physics, which can be understood as rotating quark-antiquark pairs carrying orbital angular momentum. Moreover, we apply the strong-coupling parton theory to study far-from-equilibrium dynamics of magnetic polarons observable in current experiments with ultracold atoms. Our work supports earlier ideas that partons in a confining phase of matter represent a useful paradigm in condensed-matter physics and in the context of high-temperature superconductivity in particular. While direct observations of spinons and holons in real space are impossible in traditional solid-state experiments, quantum gas microscopes provide a new experimental toolbox. We show that, using this platform, direct observations of partons in and out of equilibrium are

One-Dimensional Modelling of Internal Ballistics

Science.gov (United States)

Monreal-González, G.; Otón-Martínez, R. A.; Velasco, F. J. S.; García-Cascáles, J. R.; Ramírez-Fernández, F. J.

2017-10-01

A one-dimensional model is introduced in this paper for problems of internal ballistics involving solid propellant combustion. First, the work presents the physical approach and equations adopted. Closure relationships accounting for the physical phenomena taking place during combustion (interfacial friction, interfacial heat transfer, combustion) are deeply discussed. Secondly, the numerical method proposed is presented. Finally, numerical results provided by this code (UXGun) are compared with results of experimental tests and with the outcome from a well-known zero-dimensional code. The model provides successful results in firing tests of artillery guns, predicting with good accuracy the maximum pressure in the chamber and muzzle velocity what highlights its capabilities as prediction/design tool for internal ballistics.

Rotation and solvation of ammonium ion

International Nuclear Information System (INIS)

Perrin, C.L.; Gipe, R.K.

1987-01-01

From nitrogen-15 spin-lattice relaxation times and nuclear Overhauser enhancements, the rotational correlations time tau/sub c/ for 15 NH 4 + was determined in s series of solvents. Values of tau/sub c/ range from 0.46 to 20 picoseconds. The solvent dependent of tau/sub c/ cannot be explained in terms of solvent polarity, molecular dipole moment, solvent basicity, solvent dielectric relaxation, or solvent viscosity. The rapid rotation and the variation with solvent can be accounted for by a model that involves hydrogen bonding of an NH proton to more than one solvent molecule in a disordered solvation environment. 25 references, 1 table

Ultrafast transient-absorption of the solvated electron in water

International Nuclear Information System (INIS)

Kimura, Y.; Alfano, J.C.; Walhout, P.K.; Barbara, P.F.

1994-01-01

Ultrafast near infrared (NIR)-pump/variable wavelength probe transient-absorption spectroscopy has been performed on the aqueous solvated electron. The photodynamics of the solvated electron excited to its p-state are qualitatively similar to previous measurements of the dynamics of photoinjected electrons at high energy. This result confirms the previous interpretation of photoinjected electron dynamics as having a rate-limiting bottleneck at low energies presumably involving the p-state

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

Energy Technology Data Exchange (ETDEWEB)

Sundararaman, Ravishankar; Goddard, William A. [Joint Center for Artificial Photosynthesis, Pasadena, California 91125 (United States)

2015-02-14

Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum solvation models to approximate the effect of the solvent. Previous solvation models either involve a parametrization based on atomic radii, which limits the class of applicable solutes, or based on solute electron density, which is more general but less accurate, especially for charged systems. We develop an accurate and general solvation model that includes a cavity that is a nonlocal functional of both solute electron density and potential, local dielectric response on this nonlocally determined cavity, and nonlocal approximations to the cavity-formation and dispersion energies. The dependence of the cavity on the solute potential enables an explicit treatment of the solvent charge asymmetry. With four parameters per solvent, this “CANDLE” model simultaneously reproduces solvation energies of large datasets of neutral molecules, cations, and anions with a mean absolute error of 1.8 kcal/mol in water and 3.0 kcal/mol in acetonitrile.

Sounds in one-dimensional superfluid helium

International Nuclear Information System (INIS)

Um, C.I.; Kahng, W.H.; Whang, E.H.; Hong, S.K.; Oh, H.G.; George, T.F.

1989-01-01

The temperature variations of first-, second-, and third-sound velocity and attenuation coefficients in one-dimensional superfluid helium are evaluated explicitly for very low temperatures and frequencies (ω/sub s/tau 2 , and the ratio of second sound to first sound becomes unity as the temperature decreases to absolute zero

On the relation between Marcus theory and ultrafast spectroscopy of solvation kinetics

Science.gov (United States)

Roy, Santanu; Galib, Mirza; Schenter, Gregory K.; Mundy, Christopher J.

2018-01-01

The phenomena of solvent exchange control the process of solvating ions, protons, and charged molecules. Building upon our extension of Marcus' philosophy of electron transfer, we provide a new perspective of ultrafast solvent exchange mechanism around ions measurable by two-dimensional infrared (2DIR) spectroscopy. In this theory, solvent rearrangement drives an ion-bound water to an activated state of higher coordination number, triggering ion-water separation that leads to the solvent-bound state of the water molecule. This ion-bound to solvent-bound transition rate for a BF4--water system is computed using ab initio molecular dynamics and Marcus theory, and is found to be in excellent agreement with the 2DIR measurement.

Femtosecond spectroscopic study of the solvation of amphiphilic molecules by water

NARCIS (Netherlands)

Rezus, Y.L.A.; Bakker, H.J.

2008-01-01

We use polarization-resolved mid-infrared pump-probe spectroscopy to study the aqueous solvation of proline and N-methylacetamide. These molecules serve as models to study the solvation of proteins. We monitor the orientational dynamics of partly deuterated water molecules (HDO) that are present at

Thermodynamics of solvation and solvophobic effect in formamide

International Nuclear Information System (INIS)

Sedov, I.A.; Stolov, M.A.; Solomonov, B.N.

2013-01-01

Highlights: • Enthalpies of solution of apolar organic compounds in formamide were measured. • Gibbs free energies of solution were experimentally determined. • Influence of the solvophobic effect on solvation thermodynamics was studied. • Thermodynamic features of solutions in formamide resemble those of aqueous solutions. -- Abstract: Using semi-adiabatic calorimetry, we measured the enthalpies of solution for various low-polar compounds including alkanes, aromatic hydrocarbons and their halogenated derivatives in formamide at temperature of 298 K. For the same compounds, the values of limiting activity coefficients in formamide were determined using GC headspace analysis at 298 K, and Gibbs free energies of solution and solvation were calculated. Based on these data and the available literature values of the Gibbs free energy of solvation in formamide for a number of other low-polar solutes, a study of the solvophobic effect in this solvent is performed, and its resemblance to the hydrophobic effect in aqueous solutions is demonstrated. It is shown that the contribution of the solvophobic effect into the solvation Gibbs free energy in formamide is much higher than that in aliphatic alcohols, but lower than that in water. Like in water, the magnitude of this contribution for different solutes linearly increases with the solute molecular volume. Solvophobic effect also significantly affects the enthalpies of dissolution in formamide, causing them to be more negative in the case of alkanes and more positive in the case of arenes

Theory of the one- and two-dimensional electron gas

International Nuclear Information System (INIS)

Emery, V.J.

1987-01-01

Two topics are discussed: (1) the competition between 2k/sub F/ and 4k/sub F/ charge state waves in a one-dimensional electron gas and (2) a two-dimensional model of high T/sub c/ superconductivity in the oxides

Difference rule-a new thermodynamic principle: prediction of standard thermodynamic data for inorganic solvates.

Science.gov (United States)

Jenkins, H Donald Brooke; Glasser, Leslie

2004-12-08

We present a quite general thermodynamic "difference" rule, derived from thermochemical first principles, quantifying the difference between the standard thermodynamic properties, P, of a solid n-solvate (or n-hydrate), n-S, containing n molecules of solvate, S (water or other) and the corresponding solid parent (unsolvated) salt: [P[n-solvate] - P[parent

Rational solutions to two- and one-dimensional multicomponent Yajima–Oikawa systems

International Nuclear Information System (INIS)

Chen, Junchao; Chen, Yong; Feng, Bao-Feng; Maruno, Ken-ichi

2015-01-01

Exact explicit rational solutions of two- and one-dimensional multicomponent Yajima–Oikawa (YO) systems, which contain multi-short-wave components and single long-wave one, are presented by using the bilinear method. For two-dimensional system, the fundamental rational solution first describes the localized lumps, which have three different patterns: bright, intermediate and dark states. Then, rogue waves can be obtained under certain parameter conditions and their behaviors are also classified to above three patterns with different definition. It is shown that the simplest (fundamental) rogue waves are line localized waves which arise from the constant background with a line profile and then disappear into the constant background again. In particular, two-dimensional intermediate and dark counterparts of rogue wave are found with the different parameter requirements. We demonstrate that multirogue waves describe the interaction of several fundamental rogue waves, in which interesting curvy wave patterns appear in the intermediate times. Different curvy wave patterns form in the interaction of different types fundamental rogue waves. Higher-order rogue waves exhibit the dynamic behaviors that the wave structures start from lump and then retreat back to it, and this transient wave possesses the patterns such as parabolas. Furthermore, different states of higher-order rogue wave result in completely distinguishing lumps and parabolas. Moreover, one-dimensional rogue wave solutions with three states are constructed through the further reduction. Specifically, higher-order rogue wave in one-dimensional case is derived under the parameter constraints. - Highlights: • Exact explicit rational solutions of two-and one-dimensional multicomponent Yajima–Oikawa systems. • Two-dimensional rogue wave contains three different patterns: bright, intermediate and dark states. • Multi- and higher-order rogue waves exhibit distinct dynamic behaviors in two-dimensional case

Polaron variable range hopping in TiO2-δ(-0.04=<δ=<0.2) thin films

International Nuclear Information System (INIS)

Heluani, S.P.; Comedi, D.; Villafuerte, M.; Juarez, G.

2007-01-01

The mechanisms of electrical conduction in TiO 2-δ (-0.04= 2 +Ar gas atmospheres where changes in δ and film structure had been achieved by varying the O 2 flow rate and the substrate temperature. The electrical transport properties of these samples were investigated by measuring the conductivity as a function of temperature between 17K and room temperature. At the temperature range between 200 and 290K the best fit to the experimental data was obtained assuming a dependence characteristic of adiabatic variable range hopping. At lower temperature the activation energy for the conductivity tends to zero. The results suggest that the conduction mechanism is adiabatic small polaron hopping, which switches to conduction in a polaron band at low temperatures

Ionic liquids: radiation chemistry, solvation dynamics and reactivity patterns

International Nuclear Information System (INIS)

Wishart, J.F.; Funston, A.M.; Szreder, T.

2006-01-01

Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of energy production, chemical industry and environmental applications. Pulse radiolysis of [R 4 N][NTf 2 ] [R 4 N][N(CN) 2 ], and [R 4 P][N(CN) 2 ] ionic liquids produces solvated electrons that absorb over a broad range in the near infrared and persisting for hundreds of nanoseconds. Systematic cation variation shows that solvated electron's spectroscopic properties depend strongly on the lattice structure of the ionic liquid. Very early in our radiolysis studies it became evident that

Second order approximation for optical polaron in the strong coupling case

International Nuclear Information System (INIS)

Bogolubov, N.N. Jr.

1993-11-01

Here we propose a method of construction second order approximation for ground state energy for class of model Hamiltonian with linear type interaction on Bose operators in strong coupling case. For the application of the above method we have considered polaron model and propose construction set of nonlinear differential equations for definition ground state energy in strong coupling case. We have considered also radial symmetry case. (author). 10 refs

An analysis of 3D solvation structure in biomolecules: application to coiled coil serine and bacteriorhodopsin.

Science.gov (United States)

Hirano, Kenji; Yokogawa, Daisuke; Sato, Hirofumi; Sakaki, Shigeyoshi

2010-06-17

Three-dimensional (3D) solvation structure around coiled coil serine (Coil-Ser) and inner 3D hydration structure in bacteriorhodopsin (bR) were studied using a recently developed method named multicenter molecular Ornstein-Zernike equation (MC-MOZ) theory. In addition, a procedure for analyzing the 3D solvent distribution was proposed. The method enables us to calculate the coordination number of solvent water as well as the strength of hydrogen bonding between the water molecule and the protein. The results for Coil-Ser and bR showed very good agreement with the experimental observations.

The one-dimensional extended Bose–Hubbard model

Indian Academy of Sciences (India)

Unknown

method to obtain the zero-temperature phase diagram of the one-dimensional, extended ... Progress in this field has been driven by an interplay between ... superconductor-insulator transition in thin films of superconducting materials like bis-.

Unusual solvation through both p-orbital lobes of a carbene carbon

Energy Technology Data Exchange (ETDEWEB)

Hadad, C. Z., E-mail: cacier.hadad@udea.edu.co [Grupo de Química-Física Teórica, Instituto de Química, Universidad de Antioquia, A. A. 1226 Medellín (Colombia); Jenkins, Samantha [College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan 410081 (China); Flórez, Elizabeth [Departamento de Ciencias Básicas, Universidad de Medellín, Carrera 87 N° 30-65, Medellín (Colombia)

2015-03-07

As a result of a configurational space search done to explain the experimental evidence of transient specific solvation of singlet fluorocarbene amide with tetrahydrofuran, we found that the most stable structures consist in a group in which each oxygen of two tetrahydrofuran molecules act as electron donor to its respective empty p-orbital lobe of the carbene carbon atom, located at each side of the carbene molecular plane. This kind of species, which to our knowledge has not been reported before, explains very well the particular experimental characteristics observed for the transient solvation of this system. We postulate that the simultaneous interaction to both p-orbital lobes seems to confer a special stability to the solvation complexes, because this situation moves away the systems from the proximity of the corresponding transition states for the ylide products. Additionally, we present an analysis of other solvation complexes and a study of the nature of the involved interactions.

Ionic Liquids: Radiation Chemistry, Solvation Dynamics and Reactivity Patterns

International Nuclear Information System (INIS)

Wishart, J.F.

2008-01-01

Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are generally nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Parallel studies of IL solvation phenomena using coumarin-153 dynamic Stokes shifts and polarization anisotropy decay rates are done to compare with electron solvation studies and to evaluate

IONIC LIQUIDS: RADIATION CHEMISTRY, SOLVATION DYNAMICS AND REACTIVITY PATTERNS

International Nuclear Information System (INIS)

WISHART, J.F.

2007-01-01

energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are generally nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Parallel studies of IL solvation phenomena using coumarin-153 dynamic Stokes shifts and polarization anisotropy decay rates are done to compare with electron solvation studies and to evaluate the influence of ILs on charge transport processes. Methods. Picosecond pulse radiolysis studies at BNL

1 SUPPLEMENTARY INFORMATION Nonpolar Solvation Dynamics ...

Indian Academy of Sciences (India)

IITP

. S. NP. ( t. ) ( )t. SNeqm. NP. (a). (b). Figure S2. (a) Nonequilibrium solvation response functions calculated after averaging over different number of nonequilibrium trajectories. The response function converges after averaging over more than ...

Analytical solution of one dimensional temporally dependent ...

African Journals Online (AJOL)

user

transfer of heat in fluids, flow through porous media, and the spread of ... In present paper, advection-dispersion equation is considered one dimensional longitudinal initially solute free semi- .... free. Thus initial and boundary conditions for eq.

Quasi-one-dimensional scattering in a discrete model

DEFF Research Database (Denmark)

Valiente, Manuel; Mølmer, Klaus

2011-01-01

We study quasi-one-dimensional scattering of one and two particles with short-range interactions on a discrete lattice model in two dimensions. One of the directions is tightly confined by an arbitrary trapping potential. We obtain the collisional properties of these systems both at finite and zero...

Analysis of biomolecular solvation sites by 3D-RISM theory.

Science.gov (United States)

Sindhikara, Daniel J; Hirata, Fumio

2013-06-06

We derive, implement, and apply equilibrium solvation site analysis for biomolecules. Our method utilizes 3D-RISM calculations to quickly obtain equilibrium solvent distributions without either necessity of simulation or limits of solvent sampling. Our analysis of these distributions extracts highest likelihood poses of solvent as well as localized entropies, enthalpies, and solvation free energies. We demonstrate our method on a structure of HIV-1 protease where excellent structural and thermodynamic data are available for comparison. Our results, obtained within minutes, show systematic agreement with available experimental data. Further, our results are in good agreement with established simulation-based solvent analysis methods. This method can be used not only for visual analysis of active site solvation but also for virtual screening methods and experimental refinement.

Modifying Poisson equation for near-solute dielectric polarization and solvation free energy

Energy Technology Data Exchange (ETDEWEB)

Yang, Pei-Kun, E-mail: peikun@isu.edu.tw

2016-06-15

Highlights: • We modify the Poisson equation. • The dielectric polarization was calculated from the modified Poisson equation. • The solvation free energies of the solutes were calculated from the dielectric polarization. • The calculated solvation free energies were similar to those obtained from MD simulations. - Abstract: The dielectric polarization P is important for calculating the stability of protein conformation and the binding affinity of protein–protein/ligand interactions and for exploring the nonthermal effect of an external electric field on biomolecules. P was decomposed into the product of the electric dipole moment per molecule p; bulk solvent density N{sub bulk}; and relative solvent molecular density g. For a molecular solute, 4πr{sup 2}p(r) oscillates with the distance r to the solute, and g(r) has a large peak in the near-solute region, as observed in molecular dynamics (MD) simulations. Herein, the Poisson equation was modified for computing p based on the modified Gauss’s law of Maxwell’s equations, and the potential of the mean force was used for computing g. For one or two charged atoms in a water cluster, the solvation free energies of the solutes obtained by these equations were similar to those obtained from MD simulations.

Mobility balance in the light-emitting layer governs the polaron accumulation and operational stability of organic light-emitting diodes

Science.gov (United States)

Kim, Jae-Min; Lee, Chang-Heon; Kim, Jang-Joo

2017-11-01

Organic light-emitting diode (OLED) displays are lighter and more flexible, have a wider color gamut, and consume less power than conventional displays. Stable materials and the structural design of the device are important for OLED longevity. Control of charge transport and accumulation in the device is particularly important because the interaction of excitons and polarons results in material degradation. This research investigated the charge dynamics of OLEDs experimentally and by drift-diffusion modeling. Parallel capacitance-voltage measurements of devices provided knowledge of charge behavior at different driving voltages. A comparison of exciplex-forming co-host and single host structures established that the mobility balance in the emitting layers determined the amount of accumulated polarons in those layers. Consequently, an exciplex-forming co-host provides a superior structure in terms of device lifetime and efficiency because of its well-balanced mobility. Minimizing polaron accumulation is key to achieving long OLED device lifetimes. This is a crucial aspect of device physics that must be considered in the device design structure.

Improvements to the APBS biomolecular solvation software suite.

Science.gov (United States)

Jurrus, Elizabeth; Engel, Dave; Star, Keith; Monson, Kyle; Brandi, Juan; Felberg, Lisa E; Brookes, David H; Wilson, Leighton; Chen, Jiahui; Liles, Karina; Chun, Minju; Li, Peter; Gohara, David W; Dolinsky, Todd; Konecny, Robert; Koes, David R; Nielsen, Jens Erik; Head-Gordon, Teresa; Geng, Weihua; Krasny, Robert; Wei, Guo-Wei; Holst, Michael J; McCammon, J Andrew; Baker, Nathan A

2018-01-01

The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that have provided impact in the study of a broad range of chemical, biological, and biomedical applications. APBS addresses the three key technology challenges for understanding solvation and electrostatics in biomedical applications: accurate and efficient models for biomolecular solvation and electrostatics, robust and scalable software for applying those theories to biomolecular systems, and mechanisms for sharing and analyzing biomolecular electrostatics data in the scientific community. To address new research applications and advancing computational capabilities, we have continually updated APBS and its suite of accompanying software since its release in 2001. In this article, we discuss the models and capabilities that have recently been implemented within the APBS software package including a Poisson-Boltzmann analytical and a semi-analytical solver, an optimized boundary element solver, a geometry-based geometric flow solvation model, a graph theory-based algorithm for determining pK a values, and an improved web-based visualization tool for viewing electrostatics. © 2017 The Protein Society.

Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations

Science.gov (United States)

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.

2018-04-01

Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally efficient continuum solvation methodologies. We develop a model for the double layer of a metallic electrode that reproduces the features of the experimental capacitance of Ag(100) in a non-adsorbing, aqueous electrolyte, including a broad hump in the capacitance near the potential of zero charge and a dip in the capacitance under conditions of low ionic strength. Using this model, we identify the necessary characteristics of a solvation model suitable for first-principles electrochemistry of metal surfaces in non-adsorbing, aqueous electrolytes: dielectric and ionic nonlinearity, and a dielectric-only region at the interface. The dielectric nonlinearity, caused by the saturation of dipole rotational response in water, creates the capacitance hump, while ionic nonlinearity, caused by the compactness of the diffuse layer, generates the capacitance dip seen at low ionic strength. We show that none of the previously developed solvation models simultaneously meet all these criteria. We design the nonlinear electrochemical soft-sphere solvation model which both captures the capacitance features observed experimentally and serves as a general-purpose continuum solvation model.

One-dimensional low spatial frequency LIPSS with rotating orientation on fused silica

Energy Technology Data Exchange (ETDEWEB)

Schwarz, Simon, E-mail: simon.schwarz@h-ab.de; Rung, Stefan; Hellmann, Ralf

2017-07-31

Highlights: • Generation of one-dimensional low spatial frequency LIPSS on transparent material. • Varying the angle of incidence results in a rotation of the one-dimensional LSFL. • Rotation angle of LSFL decreases with increasing the applied fluence. • Orientation of the LSFL is mirror-inverted when reversing the scanning direction. - Abstract: We report on the generation of one-dimensional low spatial frequency LIPSS on transparent material. The influence of the applied laser fluence and angle of incidence on the periodicity, orientation and quality of the one-dimensional low spatial frequency LIPSS is investigated, facilitating the generation of highly uniform LIPSS alongside a line. Most strikingly, however, we observe a previously unreported effect of a pronounced rotation of the one-dimensional low spatial frequency LIPSS for varying angle of incidence upon inclined laser irradiation.

Quantum logic using correlated one-dimensional quantum walks

Science.gov (United States)

Lahini, Yoav; Steinbrecher, Gregory R.; Bookatz, Adam D.; Englund, Dirk

2018-01-01

Quantum Walks are unitary processes describing the evolution of an initially localized wavefunction on a lattice potential. The complexity of the dynamics increases significantly when several indistinguishable quantum walkers propagate on the same lattice simultaneously, as these develop non-trivial spatial correlations that depend on the particle's quantum statistics, mutual interactions, initial positions, and the lattice potential. We show that even in the simplest case of a quantum walk on a one dimensional graph, these correlations can be shaped to yield a complete set of compact quantum logic operations. We provide detailed recipes for implementing quantum logic on one-dimensional quantum walks in two general cases. For non-interacting bosons—such as photons in waveguide lattices—we find high-fidelity probabilistic quantum gates that could be integrated into linear optics quantum computation schemes. For interacting quantum-walkers on a one-dimensional lattice—a situation that has recently been demonstrated using ultra-cold atoms—we find deterministic logic operations that are universal for quantum information processing. The suggested implementation requires minimal resources and a level of control that is within reach using recently demonstrated techniques. Further work is required to address error-correction.

One-dimensional crystal with a complex periodic potential

International Nuclear Information System (INIS)

Boyd, John K.

2001-01-01

A one-dimensional crystal model is constructed with a complex periodic potential. A wave function solution for the crystal model is derived without relying on Bloch functions. The new wave function solution of this model is shown to correspond to the solution for the probability amplitude of a two-level system. The energy discriminant is evaluated using an analytic formula derived from the probability amplitude solution, and based on an expansion parameter related to the energy and potential amplitude. From the wave function energy discriminant the crystal band structure is derived and related to standard energy bands and gaps. It is also shown that several of the properties of the two-level system apply to the one-dimensional crystal model. The two-level system solution which evolves in time is shown to manifest as a spatial configuration of the one-dimensional crystal model. The sensitivity of the wave function probability density is interpreted in the context of the new solution. The spatial configuration of the wave function, and the appearance of a long wavelength in the wave function probability density is explained in terms of the properties of Bessel functions

One dimensional Bosons: From Condensed Matter Systems to Ultracold Gases

OpenAIRE

Cazalilla, M. A.; Citro, R.; Giamarchi, T.; Orignac, E.; Rigol, M.

2011-01-01

The physics of one-dimensional interacting bosonic systems is reviewed. Beginning with results from exactly solvable models and computational approaches, the concept of bosonic Tomonaga-Luttinger liquids relevant for one-dimensional Bose fluids is introduced, and compared with Bose-Einstein condensates existing in dimensions higher than one. The effects of various perturbations on the Tomonaga-Luttinger liquid state are discussed as well as extensions to multicomponent and out of equilibrium ...

Lieb-Liniger-like model of quantum solvation in CO-{sup 4}He{sub N} clusters

Energy Technology Data Exchange (ETDEWEB)

Farrelly, D. [Departamento de Matemáticas y Computación, Universidad de La Rioja, 26006 Logroño (Spain); Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States); Iñarrea, M.; Salas, J. P. [Área de Física Aplicada, Universidad de La Rioja, 26006 Logroño (Spain); Lanchares, V. [Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States)

2016-05-28

Small {sup 4}He clusters doped with various molecules allow for the study of “quantum solvation” as a function of cluster size. A peculiarity of quantum solvation is that, as the number of {sup 4}He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of “microscopic superfluidity.” Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the {sup 4}He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of {sup 4}He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 {sup 4}He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of {sup 4}He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially—for very small N—provides a central, if relatively weak, attraction to organize the cluster; as more {sup 4}He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the

Electrical resistivities and solvation enthalpies for solutions of salts in liquid alkali metals

International Nuclear Information System (INIS)

Hubberstey, P.; Dadd, A.T.

1982-01-01

An empirical correlation is shown to exist between the resistivity coefficients drho/dc for solutes in liquid alkali metals and the corresponding solvation enthalpies Usub(solvn) of the neutral gaseous solute species. Qualitative arguments based on an electrostatic solvation model in which the negative solute atom is surrounded by a solvation sphere of positive solvent ion cores are used to show that both parameters are dependent on the charge density of the solute atom and hence on the extent of charge transfer from solvent to solute. Thus as the charge density of the solute increases, the solvation enthalpy increases regularly and the resistivity coefficients pass through a maximum to give the observed approximately parabolic drho/dc versus Usub(solvn) relationship. (Auth.)

Localization of the solution of a one-dimensional one-phase Stefan problem

OpenAIRE

Cortazar, C.; Elgueta, M.; Primicerio, M.

1996-01-01

Studiamo la localizzazione, l'insieme dei punti di blow up ed alcuni aspetti della velocità di propagazione della frontiera libera di soluzioni di un problema di Stefan unidimensionale ad una fase. We study localization, the set of blow up points and some aspects of the speed of the free boundary of solutions of a one-dimensional, one-phase Stefan problem.

Incorrectness of conventional one-dimensional parallel thermal resistance circuit model for two-dimensional circular composite pipes

International Nuclear Information System (INIS)

Wong, K.-L.; Hsien, T.-L.; Chen, W.-L.; Yu, S.-J.

2008-01-01

This study is to prove that two-dimensional steady state heat transfer problems of composite circular pipes cannot be appropriately solved by the conventional one-dimensional parallel thermal resistance circuits (PTRC) model because its interface temperatures are not unique. Thus, the PTRC model is definitely different from its conventional recognized analogy, parallel electrical resistance circuits (PERC) model, which has unique node electric voltages. Two typical composite circular pipe examples are solved by CFD software, and the numerical results are compared with those obtained by the PTRC model. This shows that the PTRC model generates large error. Thus, this conventional model, introduced in most heat transfer text books, cannot be applied to two-dimensional composite circular pipes. On the contrary, an alternative one-dimensional separately series thermal resistance circuit (SSTRC) model is proposed and applied to a two-dimensional composite circular pipe with isothermal boundaries, and acceptable results are returned

Preferential solvation and solvation shell composition of free base and protonated 5, 10, 15, 20-tetrakis(4-sulfonatophenyl)porphyrin in aqueous organic mixed solvents

Science.gov (United States)

Farajtabar, Ali; Jaberi, Fatemeh; Gharib, Farrokh

2011-12-01

The solvatochromic properties of the free base and the protonated 5, 10, 15, 20-tetrakis(4-sulfonatophenyl)porphyrin (TPPS) were studied in pure water, methanol, ethanol (protic solvents), dimethylsulfoxide, DMSO, (non-protic solvent), and their corresponding aqueous-organic binary mixed solvents. The correlation of the empirical solvent polarity scale ( ET) values of TPPS with composition of the solvents was analyzed by the solvent exchange model of Bosch and Roses to clarify the preferential solvation of the probe dyes in the binary mixed solvents. The solvation shell composition and the synergistic effects in preferential solvation of the solute dyes were investigated in terms of both solvent-solvent and solute-solvent interactions and also, the local mole fraction of each solvent composition was calculated in cybotactic region of the probe. The effective mole fraction variation may provide significant physico-chemical insights in the microscopic and molecular level of interactions between TPPS species and the solvent components and therefore, can be used to interpret the solvent effect on kinetics and thermodynamics of TPPS. The obtained results from the preferential solvation and solvent-solvent interactions have been successfully applied to explain the variation of equilibrium behavior of protonation of TPPS occurring in aqueous organic mixed solvents of methanol, ethanol and DMSO.

Molecular hydrogen solvated in water – A computational study

International Nuclear Information System (INIS)

Śmiechowski, Maciej

2015-01-01

The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H 2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the H 2 molecule without major structural distortions and two-dimensional, radial-angular distribution functions indicate that as opposed to strictly tangential, the orientation of these water molecules is such that the solute is solvated with one of the free electron pairs of H 2 O. The calculated self-diffusion coefficient of H 2 (aq) agrees very well with experimental results and the time dependence of mean square displacement suggests the presence of caging on a time scale corresponding to hydrogen bond network vibrations in liquid water. Orientational correlation function of H 2 experiences an extremely short-scale decay, making the H 2 –H 2 O interaction potential essentially isotropic by virtue of rotational averaging. The inclusion of explicit polarizability in the model allows for the calculation of Raman spectra that agree very well with available experimental data on H 2 (aq) under differing pressure conditions, including accurate reproduction of the experimentally noted trends with solute pressure or concentration

One-dimensional metallic edge states in MoS2

DEFF Research Database (Denmark)

Bollinger, Mikkel; Lauritsen, J.V.; Jacobsen, Karsten Wedel

2001-01-01

By the use of density functional calculations it is shown that the edges of a two-dimensional slab of insulating MoS2 exhibit several metallic states. These edge states can be viewed as one-dimensional conducting wires, and we show that they can be observed directly using scanning tunneling...

One and two dimensional simulations on beat wave acceleration

International Nuclear Information System (INIS)

Mori, W.; Joshi, C.; Dawson, J.M.; Forslund, D.W.; Kindel, J.M.

1984-01-01

Recently there has been considerable interest in the use of fast-large-amplitude plasma waves as the basis for a high energy particle accelerator. In these schemes, lasers are used to create the plasma wave. To date the few simulation studies on this subject have been limited to one-dimensional, short rise time simulations. Here the authors present results from simulations in which more realistic parameters are used. In addition, they present the first two dimensional simulations on this subject. One dimensional simulations on a 2 1/2-D relativistic electromagnetic particle code, in which only a few cells were used in one direction, on colinear optical mixing are presented. In these simulations the laser rise time, laser intensity, plasma density, plasma temperature and system size were varied. The simulations indicate that the theory of Rosenbluth and Liu is applicable over a wide range of parameters. In addition, simulations with a DC magnetic field are presented in order to study the ''Surfatron'' concept

GITTAM program for numerical simulation of one-dimensional targets TIS. Part 2

International Nuclear Information System (INIS)

Arpishkin, Yu.P.; Basko, M.M.; Sokolovskij, M.V.

1989-01-01

A finite-difference algorithm for numeric solution of a system of one-dimensional hydrodynamics equation with heat conductivity, radiation diffusion and thermonuclear combustion is considered. The algorithm presented allows one to simulate one-dimensional thermonuclear targets for heavy-ion synthesis (HIS), irradiated with heavy ion beams. A brief description of a complex of GITTAM programs in which finite-difference algorithm for one-dimensional thermonuclear HIS target simulation is used, is given. 5 refs.; 3 figs

Febuxostat-Minoxidil Salt Solvates: Crystal Structures, Characterization, Interconversion and Solubility Performance

Directory of Open Access Journals (Sweden)

Li-Yang Li

2018-02-01

Full Text Available Three febuxostat-minoxidil salt solvates with acetone (ACE, tetrahydrofuran (THF and isopropanol (IPA are synthesized by solvent-assisted grinding and characterized by infrared (IR, nuclear magnetic resonance (1H-NMR, single crystal and powder X-ray diffraction (PXRD, thermogravimetry (TG and differential scanning calorimetry (DSC. These febuxostat-minoxidil salt solvates feature isostructural with the same stoichiometries (1:1:1 molecule ratio. The proton transfers from the carboxylic group of febuxostat (FEB to imino N atom of minoxidil (MIN, which forms the motif with combined R 2 2 (9 R 4 2 (8 R 2 2 (9 graph set in the three solvates. The solvents occupy the different positions related to the motif, which results in the apparent differences in PXRD patterns before/after desolvation although they are isostructures. The FEB-MIN·THF was more thermostable than FEB-MIN·ACE and FEB-MIN·IPA relative to solvent removal from DSC patterns, which is different from the results from the solvent-exchange experiments in chemical kinetics. All three salt solvates exhibit increased equilibrium solubility compared to FEB in aqueous medium.

One dimensional model for polytypes

International Nuclear Information System (INIS)

Rosato, A.

1979-01-01

The general expression for the dispersion relation for a polyatomic one dimensional crystal obtained by the Laplace Transform Method is applied to materials with the fcc and hcp structures, both consisting of close-packed planes of atoms with the stacking sequence of plane ABC/ABC... and AB/AB... respectively. The expression is also applied to polytypes, that is materials caracterized by a stacking sequence with longer repeat unit. The effective mass is cast in a condensed form useful for further calculations. The results from this simple model are only qualitative. (Author) [pt

Simulation study of one-dimensional self-organized pattern in an atmospheric-pressure dielectric barrier discharge

Energy Technology Data Exchange (ETDEWEB)

Zhang, Jiao; Wang, Yanhui, E-mail: wangyh@dlut.edu.cn; Wang, Dezhen, E-mail: wangdez@dlut.edu.cn [School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China)

2015-04-15

A two-dimensional fluid model is developed to simulate the one-dimensional self-organized patterns in an atmospheric-pressure dielectric barrier discharge (DBD) driven by sinusoidal voltage in argon. Under certain conditions, by changing applied voltage amplitude, the transversely uniform discharge can evolve into the patterned discharge and the varied self-organized patterned discharges with different numbers and arrangements of discharge channels can be observed. Similar to the uniform atmospheric-pressure DBD, the patterned discharge mode is found to undergo a transition from Townsend regime, sub-glow regime to glow regime with increasing applied voltage amplitude. In the different regimes, charged particles and electric field display different dynamical behaviors. If the voltage amplitude is increased over a certain value, the discharge enters an asymmetric patterned discharge mode, and then transforms into the spatially chaotic state with out-of-order discharge channels. The reason for forming the one-dimensional self-organized pattern is mainly due to the so-called activation-inhibition effect resulting from the local high electron density region appearing in discharge space. Electrode arrangement is the reason that induces local high electron density.

A review on one dimensional perovskite nanocrystals for piezoelectric applications

Directory of Open Access Journals (Sweden)

Li-Qian Cheng

2016-03-01

Full Text Available In recent years, one-dimensional piezoelectric nanomaterials have become a research topic of interest because of their special morphology and excellent piezoelectric properties. This article presents a short review on one dimensional perovskite piezoelectric materials in different systems including Pb(Zr,TiO3, BaTiO3 and (K,NaNbO3 (KNN. We emphasize KNN as a promising lead-free piezoelectric compound with a high Curie temperature and high piezoelectric properties and describe its synthesis and characterization. In particular, details are presented for nanoscale piezoelectricity characterization of a single KNN nanocrystal by piezoresponse force microscopy. Finally, this review describes recent progress in applications based on one dimensional piezoelectric nanostructures with a focus on energy harvesting composite materials.

Solvation of o-hydroxybenzoic acid in pure and modified supercritical carbon dioxide, according to numerical modeling data

Science.gov (United States)

Antipova, M. L.; Gurina, D. L.; Odintsova, E. G.; Petrenko, V. E.

2015-08-01

The dissolution of an elementary fragment of crystal structure (an o-hydroxybenzoic acid ( o-HBA) dimer) in both pure and modified supercritical (SC) carbon dioxide by adding methanol (molar fraction, 0.035) at T = 318 K, ρ = 0.7 g/cm3 is simulated. Features of the solvation mechanism in each solvent are revealed. The solvation of o-HBA in pure SC CO2 is shown to occur via electron donor-acceptor interactions. o-HBA forms a solvate complex in modified SC CO2 through hydrogen bonds between the carboxyl group and methanol. The hydroxyl group of o-HBA participates in the formation of an intramolecular hydrogen bond, and not in interactions with the solvent. It is concluded that the o-HBA-methanol complex is a stable molecular structure, and its lifetime is one order of magnitude higher than those of other hydrogen bonds in fluids.

Resonance Raman spectroscopy in one-dimensional carbon materials

Directory of Open Access Journals (Sweden)

Dresselhaus Mildred S.

2006-01-01

Full Text Available Brazil has played an important role in the development and use of resonance Raman spectroscopy as a powerful characterization tool for materials science. Here we present a short history of Raman scattering research in Brazil, highlighting the important contributions to the field coming from Brazilian researchers in the past. Next we discuss recent and important contributions where Brazil has become a worldwide leader, that is on the physics of quasi-one dimensional carbon nanotubes. We conclude this article by presenting results from a very recent resonance Raman study of exciting new materials, that are strictly one-dimensional carbon chains formed by the heat treatment of very pure double-wall carbon nanotube samples.

Adsorbate-induced one-dimensional long-range modulation of an epitaxial insulator film

International Nuclear Information System (INIS)

Ernst, W.; Eichmann, M.; Pfnuer, H.; Jonas, K.-L.; Oeynhausen, V. von; Meiwes-Broer, K.H.

2002-01-01

Using low-energy electron diffraction and scanning tunneling microscopy, we found that epitaxial NaCl films grown on Ge(100) with thicknesses up to (at least) 15 monolayers can be modulated with a period of six lattice constants and an amplitude directed mainly normal to their surface. The (6x1) periodicity on the NaCl films is induced by a preadsorbed Na layer at very low coverages (Θ≅0.06), that form chain structures with a sixfold periodicity in one dimension. At 10 monolayers thickness of NaCl a modulation amplitude of 0.28 Aa was obtained

The inaccuracy of conventional one-dimensional parallel thermal resistance circuit model for two-dimensional composite walls

International Nuclear Information System (INIS)

Wong, K.-L.; Hsien, T.-L.; Hsiao, M.-C.; Chen, W.-L.; Lin, K.-C.

2008-01-01

This investigation is to show that two-dimensional steady state heat transfer problems of composite walls should not be solved by the conventionally one-dimensional parallel thermal resistance circuits (PTRC) model because the interface temperatures are not unique. Thus PTRC model cannot be used like its conventional recognized analogy, parallel electrical resistance circuits (PERC) model which has the unique node electric voltage. Two typical composite wall examples, solved by CFD software, are used to demonstrate the incorrectness. The numerical results are compared with those obtained by PTRC model, and very large differences are observed between their results. This proves that the application of conventional heat transfer PTRC model to two-dimensional composite walls, introduced in most heat transfer text book, is totally incorrect. An alternative one-dimensional separately series thermal resistance circuit (SSTRC) model is proposed and applied to the two-dimensional composite walls with isothermal boundaries. Results with acceptable accuracy can be obtained by the new model

A study on stochastic resonance of one-dimensional bistable system in the neighborhood of bifurcation point with the moment method

Energy Technology Data Exchange (ETDEWEB)

Zhang Guangjun [State Key Laboratory of Mechanical Structural Strength and Vibration, School of Architectural Engineering and Mechanics, Xi' an Jiaotong University, Xi' an, Shaanxi (China); Xu Jianxue [State Key Laboratory of Mechanical Structural Strength and Vibration, School of Architectural Engineering and Mechanics, Xi' an Jiaotong University, Xi' an, Shaanxi (China)] e-mail: jxxu@mail.xjtu.edu.cn

2006-02-01

This paper analyzes the stochastic resonance induced by a novel transition of one-dimensional bistable system in the neighborhood of bifurcation point with the method of moment, which refer to the transition of system motion among a potential well of stable fixed point before bifurcation of original system and double-well potential of two coexisting stable fixed points after original system bifurcation at the presence of internal noise. The results show: the semi-analytical result of stochastic resonance of one-dimensional bistable system in the neighborhood of bifurcation point may be obtained, and the semi-analytical result is in accord with the one of Monte Carlo simulation qualitatively, the occurrence of stochastic resonance is related to the bifurcation of noisy nonlinear dynamical system moment equations, which induce the transfer of energy of ensemble average (Ex) of system response in each frequency component and make the energy of ensemble average of system response concentrate on the frequency of input signal, stochastic resonance occurs.

A study on stochastic resonance of one-dimensional bistable system in the neighborhood of bifurcation point with the moment method

International Nuclear Information System (INIS)

Zhang Guangjun; Xu Jianxue

2006-01-01

This paper analyzes the stochastic resonance induced by a novel transition of one-dimensional bistable system in the neighborhood of bifurcation point with the method of moment, which refer to the transition of system motion among a potential well of stable fixed point before bifurcation of original system and double-well potential of two coexisting stable fixed points after original system bifurcation at the presence of internal noise. The results show: the semi-analytical result of stochastic resonance of one-dimensional bistable system in the neighborhood of bifurcation point may be obtained, and the semi-analytical result is in accord with the one of Monte Carlo simulation qualitatively, the occurrence of stochastic resonance is related to the bifurcation of noisy nonlinear dynamical system moment equations, which induce the transfer of energy of ensemble average (Ex) of system response in each frequency component and make the energy of ensemble average of system response concentrate on the frequency of input signal, stochastic resonance occurs

Realization of Configurable One-Dimensional Reflectarray

Science.gov (United States)

2017-08-31

experiments show strong signatures of beam steering that are dependent upon graphene doping. This seed grant has allowed our team to establish the essential...based, one-dimensional reflectarrays. Several immediate improvements to the device design and process flow are essential to suppress specular...beam steering that are dependent upon graphene doping. This seed grant has allowed our team to establish the essential operating procedures (i.e

One-dimensional treatment of polyatomic crystals by the Laplace transform method

International Nuclear Information System (INIS)

Rosato, A.; Santana, P.H.A.

1976-01-01

The one dimensional periodic potential problem is solved using the Laplace transform method and a condensed expression for the relation E x k and effective mass for one electron in a polyatomic structure is determined. Applications related to the effect of the asymmetry of the potential upon the one dimensional band structure are discussed [pt

The appropriateness of one-dimensional Yucca Mountain hydrologic calculations

International Nuclear Information System (INIS)

Eaton, R.R.

1993-07-01

This report brings into focus the results of numerous studies that have addressed issues associated with the validity of assumptions which are used to justify reducing the dimensionality of numerical calculations of water flow through Yucca Mountain, NV. it is shown that, in many cases, one-dimensional modeling is more rigorous than previously assumed

Studies of base pair sequence effects on DNA solvation based on all

Indian Academy of Sciences (India)

Detailed analyses of the sequence-dependent solvation and ion atmosphere of DNA are presented based on molecular dynamics (MD) simulations on all the 136 unique tetranucleotide steps obtained by the ABC consortium using the AMBER suite of programs. Significant sequence effects on solvation and ion localization ...

One-dimensional reduction of viscous jets. I. Theory

Science.gov (United States)

Pitrou, Cyril

2018-04-01

We build a general formalism to describe thin viscous jets as one-dimensional objects with an internal structure. We present in full generality the steps needed to describe the viscous jets around their central line, and we argue that the Taylor expansion of all fields around that line is conveniently expressed in terms of symmetric trace-free tensors living in the two dimensions of the fiber sections. We recover the standard results of axisymmetric jets and we report the first and second corrections to the lowest order description, also allowing for a rotational component around the axis of symmetry. When applied to generally curved fibers, the lowest order description corresponds to a viscous string model whose sections are circular. However, when including the first corrections, we find that curved jets generically develop elliptic sections. Several subtle effects imply that the first corrections cannot be described by a rod model since it amounts to selectively discard some corrections. However, in a fast rotating frame, we find that the dominant effects induced by inertial and Coriolis forces should be correctly described by rod models. For completeness, we also recover the constitutive relations for forces and torques in rod models and exhibit a missing term in the lowest order expression of viscous torque. Given that our method is based on tensors, the complexity of all computations has been beaten down by using an appropriate tensor algebra package such as xAct, allowing us to obtain a one-dimensional description of curved viscous jets with all the first order corrections consistently included. Finally, we find a description for straight fibers with elliptic sections as a special case of these results, and recover that ellipticity is dynamically damped by surface tension. An application to toroidal viscous fibers is presented in the companion paper [Pitrou, Phys. Rev. E 97, 043116 (2018), 10.1103/PhysRevE.97.043116].

Benzonitrile: Electron affinity, excited states, and anion solvation

Science.gov (United States)

Dixon, Andrew R.; Khuseynov, Dmitry; Sanov, Andrei

2015-10-01

We report a negative-ion photoelectron imaging study of benzonitrile and several of its hydrated, oxygenated, and homo-molecularly solvated cluster anions. The photodetachment from the unsolvated benzonitrile anion to the X ˜ 1 A 1 state of the neutral peaks at 58 ± 5 meV. This value is assigned as the vertical detachment energy (VDE) of the valence anion and the upper bound of adiabatic electron affinity (EA) of benzonitrile. The EA of the lowest excited electronic state of benzonitrile, a ˜ 3 A 1 , is determined as 3.41 ± 0.01 eV, corresponding to a 3.35 eV lower bound for the singlet-triplet splitting. The next excited state, the open-shell singlet A ˜ 1 A 1 , is found about an electron-volt above the triplet, with a VDE of 4.45 ± 0.01 eV. These results are in good agreement with ab initio calculations for neutral benzonitrile and its valence anion but do not preclude the existence of a dipole-bound state of similar energy and geometry. The step-wise and cumulative solvation energies of benzonitrile anions by several types of species were determined, including homo-molecular solvation by benzonitrile, hydration by 1-3 waters, oxygenation by 1-3 oxygen molecules, and mixed solvation by various combinations of O2, H2O, and benzonitrile. The plausible structures of the dimer anion of benzonitrile were examined using density functional theory and compared to the experimental observations. It is predicted that the dimer anion favors a stacked geometry capitalizing on the π-π interactions between the two partially charged benzonitrile moieties.

Repulsive polarons and itinerant ferromagnetism in strongly polarized Fermi gases

DEFF Research Database (Denmark)

Massignan, Pietro; Bruun, Georg

2011-01-01

We analyze the properties of a single impurity immersed in a Fermi sea. At positive energy and scattering lengths, we show that the system possesses a well-defined but metastable excitation, the repulsive polaron, and we calculate its energy, quasiparticle residue and effective mass. From...... polarized (ferromagnetic) domains are then examined for a binary mixture of atoms with a general mass ratio. Our results indicate that mass imbalance lowers the critical interaction strength for phase-separation, but that very short quasiparticle decay times will complicate the experimental observation...

Absolute single-ion solvation free energy scale in methanol determined by the lithium cluster-continuum approach.

Science.gov (United States)

Pliego, Josefredo R; Miguel, Elizabeth L M

2013-05-02

Absolute solvation free energy of the lithium cation in methanol was calculated by the cluster-continuum quasichemical theory of solvation. Clusters with up to five methanol molecules were investigated using X3LYP, MP2, and MP4 methods with DZVP, 6-311+G(2df,2p), TZVPP+diff, and QZVPP+diff basis sets and including the cluster solvation through the PCM and SMD continuum models. Our calculations have determined a value of -118.1 kcal mol(-1) for the solvation free energy of the lithium, in close agreement with a value of -116.6 kcal mol(-1) consistent with the TATB assumption. Using data of solvation and transfer free energy of a pair of ions, electrode potentials and pKa, we have obtained the solvation free energy of 25 ions in methanol. Our analysis leads to a value of -253.6 kcal mol(-1) for the solvation free energy of the proton, which can be compared with the value of -263.5 kcal mol(-1) obtained by Kelly et al. using the cluster pair approximation. Considering that this difference is due to the methanol surface potential, we have estimated that it corresponds to -0.429 V.

One-dimensional calculation of flow branching using the method of characteristics

International Nuclear Information System (INIS)

Meier, R.W.; Gido, R.G.

1978-05-01

In one-dimensional flow systems, the flow often branches, such as at a tee or manifold. The study develops a formulation for calculating the flow through branch points with one-dimensional method of characteristics equations. The resultant equations were verified by comparison with experimental measurements

Quantitative hyperbolicity estimates in one-dimensional dynamics

International Nuclear Information System (INIS)

Day, S; Kokubu, H; Pilarczyk, P; Luzzatto, S; Mischaikow, K; Oka, H

2008-01-01

We develop a rigorous computational method for estimating the Lyapunov exponents in uniformly expanding regions of the phase space for one-dimensional maps. Our method uses rigorous numerics and graph algorithms to provide results that are mathematically meaningful and can be achieved in an efficient way

One-dimensional autonomous systems and dissipative systems

International Nuclear Information System (INIS)

Lopez, G.

1996-01-01

The Lagrangian and the Generalized Linear Momentum are given in terms of a constant of motion for a one-dimensional autonomous system. The possibility of having an explicit Hamiltonian expression is also analyzed. The approach is applied to some dissipative systems. Copyright copyright 1996 Academic Press, Inc

One-dimensional position readout from microchannel plates

International Nuclear Information System (INIS)

Connell, K.A.; Przybylski, M.M.

1982-01-01

The development of a one-dimensional position readout system with microchannel plates, is described, for heavy ion detectors for use in a particle time-of-flight telescope and as a position sensitive device in front of an ionisation counter at the Nuclear Structure Facility. (U.K.)

One-dimensional transport code for one-group problems in plane geometry

International Nuclear Information System (INIS)

Bareiss, E.H.; Chamot, C.

1970-09-01

Equations and results are given for various methods of solution of the one-dimensional transport equation for one energy group in plane geometry with inelastic scattering and an isotropic source. After considerable investigation, a matrix method of solution was found to be faster and more stable than iteration procedures. A description of the code is included which allows for up to 24 regions, 250 points, and 16 angles such that the product of the number of angles and the number of points is less than 600

The one-dimensional Gross-Pitaevskii equation and its some excitation states

Energy Technology Data Exchange (ETDEWEB)

Prayitno, T. B., E-mail: trunk-002@yahoo.com [Physics Department, Faculty of Mathematics and Natural Science, Universitas Negeri Jakarta, Jl. Pemuda Rawamangun no. 10, Jakarta, 13220 (Indonesia)

2015-04-16

We have derived some excitation states of the one-dimensional Gross-Pitaevskii equation coupled by the gravitational potential. The methods that we have used here are taken by pursuing the recent work of Kivshar et. al. by considering the equation as a macroscopic quantum oscillator. To obtain the states, we have made the appropriate transformation to reduce the three-dimensional Gross-Pitaevskii equation into the one-dimensional Gross-Pitaevskii equation and applying the time-independent perturbation theory in the general solution of the one-dimensional Gross-Pitaevskii equation as a linear superposition of the normalized eigenfunctions of the Schrödinger equation for the harmonic oscillator potential. Moreover, we also impose the condition by assuming that some terms in the equation should be so small in order to preserve the use of the perturbation method.

Surfactant 1-Hexadecyl-3-methylimidazolium Chloride Can Convert One-Dimensional Viologen Bromoplumbate into Zero-Dimensional.

Science.gov (United States)

Liu, Guangfeng; Liu, Jie; Nie, Lina; Ban, Rui; Armatas, Gerasimos S; Tao, Xutang; Zhang, Qichun

2017-05-15

A zero-dimensional N,N'-dibutyl-4,4'-dipyridinium bromoplumbate, [BV] 6 [Pb 9 Br 30 ], with unusual discrete [Pb 9 Br 30 ] 12- anionic clusters was prepared via a facile surfactant-mediated solvothermal process. This bromoplumbate exhibits a narrower optical band gap relative to the congeneric one-dimensional viologen bromoplumbates.

One-Dimensional Forward–Forward Mean-Field Games

Energy Technology Data Exchange (ETDEWEB)

Gomes, Diogo A., E-mail: diogo.gomes@kaust.edu.sa; Nurbekyan, Levon; Sedjro, Marc [King Abdullah University of Science and Technology (KAUST), CEMSE Division (Saudi Arabia)

2016-12-15

While the general theory for the terminal-initial value problem for mean-field games (MFGs) has achieved a substantial progress, the corresponding forward–forward problem is still poorly understood—even in the one-dimensional setting. Here, we consider one-dimensional forward–forward MFGs, study the existence of solutions and their long-time convergence. First, we discuss the relation between these models and systems of conservation laws. In particular, we identify new conserved quantities and study some qualitative properties of these systems. Next, we introduce a class of wave-like equations that are equivalent to forward–forward MFGs, and we derive a novel formulation as a system of conservation laws. For first-order logarithmic forward–forward MFG, we establish the existence of a global solution. Then, we consider a class of explicit solutions and show the existence of shocks. Finally, we examine parabolic forward–forward MFGs and establish the long-time convergence of the solutions.

One-Dimensional Forward–Forward Mean-Field Games

KAUST Repository

Gomes, Diogo A.; Nurbekyan, Levon; Sedjro, Marc

2016-01-01

While the general theory for the terminal-initial value problem for mean-field games (MFGs) has achieved a substantial progress, the corresponding forward–forward problem is still poorly understood—even in the one-dimensional setting. Here, we consider one-dimensional forward–forward MFGs, study the existence of solutions and their long-time convergence. First, we discuss the relation between these models and systems of conservation laws. In particular, we identify new conserved quantities and study some qualitative properties of these systems. Next, we introduce a class of wave-like equations that are equivalent to forward–forward MFGs, and we derive a novel formulation as a system of conservation laws. For first-order logarithmic forward–forward MFG, we establish the existence of a global solution. Then, we consider a class of explicit solutions and show the existence of shocks. Finally, we examine parabolic forward–forward MFGs and establish the long-time convergence of the solutions.

One-Dimensional Forward–Forward Mean-Field Games

KAUST Repository

Gomes, Diogo A.

2016-11-01

While the general theory for the terminal-initial value problem for mean-field games (MFGs) has achieved a substantial progress, the corresponding forward–forward problem is still poorly understood—even in the one-dimensional setting. Here, we consider one-dimensional forward–forward MFGs, study the existence of solutions and their long-time convergence. First, we discuss the relation between these models and systems of conservation laws. In particular, we identify new conserved quantities and study some qualitative properties of these systems. Next, we introduce a class of wave-like equations that are equivalent to forward–forward MFGs, and we derive a novel formulation as a system of conservation laws. For first-order logarithmic forward–forward MFG, we establish the existence of a global solution. Then, we consider a class of explicit solutions and show the existence of shocks. Finally, we examine parabolic forward–forward MFGs and establish the long-time convergence of the solutions.

Higher first Chern numbers in one-dimensional Bose-Fermi mixtures

Science.gov (United States)

Knakkergaard Nielsen, Kristian; Wu, Zhigang; Bruun, G. M.

2018-02-01

We propose to use a one-dimensional system consisting of identical fermions in a periodically driven lattice immersed in a Bose gas, to realise topological superfluid phases with Chern numbers larger than 1. The bosons mediate an attractive induced interaction between the fermions, and we derive a simple formula to analyse the topological properties of the resulting pairing. When the coherence length of the bosons is large compared to the lattice spacing and there is a significant next-nearest neighbour hopping for the fermions, the system can realise a superfluid with Chern number ±2. We show that this phase is stable in a large region of the phase diagram as a function of the filling fraction of the fermions and the coherence length of the bosons. Cold atomic gases offer the possibility to realise the proposed system using well-known experimental techniques.

Quantum interference of ballistic carriers in one-dimensional semiconductor rings

International Nuclear Information System (INIS)

Bagraev, N.T.; Buravlev, A.D.; Klyachkin, L.E.; Malyarenko, A.M.; Ivanov, V.K.; Rykov, S.A.; Shelykh, I.A.

2000-01-01

Quantum interference of ballistic carriers has been studied for the first time, using one-dimensional rings formed by quantum wire pairs in self-assembled silicon quantum wells. Energy dependencies of the transmission coefficient is calculated as a function of the length and modulation of the quantum wire pairs separated by a unified drain-source system or the quantum point contacts. The quantum conductance is predicted to be increased by a factor of four using the unified drain-source system as a result of the quantum interference. Theoretical dependencies are revealed by the quantum conductance oscillations created by the deviations of both the drain-source voltage and external magnetic field inside the silicon one-dimensional rings. The results obtained put forward a basis to create the Aharonov-Bohm interferometer using the silicon one-dimensional ring [ru

Quantum magnetism in strongly interacting one-dimensional spinor Bose systems

DEFF Research Database (Denmark)

Salami Dehkharghani, Amin; Volosniev, A. G.; Lindgren, E. J.

2015-01-01

-range inter-species interactions much larger than their intra-species interactions and show that they have novel energetic and magnetic properties. In the strongly interacting regime, these systems have energies that are fractions of the basic harmonic oscillator trap quantum and have spatially separated......Strongly interacting one-dimensional quantum systems often behave in a manner that is distinctly different from their higher-dimensional counterparts. When a particle attempts to move in a one-dimensional environment it will unavoidably have to interact and 'push' other particles in order...... ground states with manifestly ferromagnetic wave functions. Furthermore, we predict excited states that have perfect antiferromagnetic ordering. This holds for both balanced and imbalanced systems, and we show that it is a generic feature as one crosses from few- to many-body systems....

One-dimensional GIS-based model compared with a two-dimensional model in urban floods simulation.

Science.gov (United States)

Lhomme, J; Bouvier, C; Mignot, E; Paquier, A

2006-01-01

A GIS-based one-dimensional flood simulation model is presented and applied to the centre of the city of Nîmes (Gard, France), for mapping flow depths or velocities in the streets network. The geometry of the one-dimensional elements is derived from the Digital Elevation Model (DEM). The flow is routed from one element to the next using the kinematic wave approximation. At the crossroads, the flows in the downstream branches are computed using a conceptual scheme. This scheme was previously designed to fit Y-shaped pipes junctions, and has been modified here to fit X-shaped crossroads. The results were compared with the results of a two-dimensional hydrodynamic model based on the full shallow water equations. The comparison shows that good agreements can be found in the steepest streets of the study zone, but differences may be important in the other streets. Some reasons that can explain the differences between the two models are given and some research possibilities are proposed.

Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin

Directory of Open Access Journals (Sweden)

Saravana Prakash Thirumuruganandham

2010-01-01

Full Text Available Using molecular dynamics simulation, we study the evaporation of water molecules off partially solvated ubiquitin. The evaporation and cooling rates are determined for a molecule at the initial temperature of 300 K. The cooling rate is found to be around 3 K/ns, and decreases with water temperature in the course of the evaporation. The conformation changes are monitored by studying a variety of intermediate partially solvated ubiquitin structures. We find that ubiquitin shrinks with decreasing hydration shell and exposes more of its hydrophilic surface area to the surrounding.

Nanostructural evolution from nanosheets to one-dimensional nanoparticles for manganese oxide

International Nuclear Information System (INIS)

Pan, Hongmei; Kong, Xingang; Wen, Puhong; Kitayama, Tomonori; Feng, Qi

2012-01-01

Highlights: ► Nanosheets were transformed to other one-dimensional nanoparticles. ► Nanofibers, nanotubes, nanoribbons, and nanobelts were obtained. ► Nanoparticle morphology can be controlled with organic amines. ► Organic amines act as morphology directing agent. -- Abstract: This paper introduces a novel hydrothermal soft chemical synthesis process for manganese oxide nanostructured particles using two-dimensional manganese oxide nanosheets as precursor. In this process, a birnessite-type manganese oxide with a layered structure was exfoliated into its elementary layer nanosheets, and then the nanosheets were hydrothermally treated to transform the two-dimensional morphology of the nanosheets to one-dimensional nanoparticles. The manganese oxide nanofibers, nanotubes, nanobelts, nanoribbons, and fabric-ribbon-like particles constructed from nanofibers or nanobelts were obtained using this hydrothermal soft chemical process. The nanostructural evolution from the two-dimensional nanosheets to the one-dimensional nanoparticles was characterized by XRD, SEM, TEM, and TG-DTA analysis. The morphology and nanostructure of the products are strongly dependent on the molecular dimension of organic amine cations added in the reaction system. The organic amine cations act as a morphology directing agent in the nanostructural evolution process.

Anisotropic small-polaron hopping in W:BiVO4 single crystals

International Nuclear Information System (INIS)

Rettie, Alexander J. E.; Chemelewski, William D.; Zhou, Jianshi; Lindemuth, Jeffrey; McCloy, John S.; Marshall, Luke G.; Emin, David; Mullins, C. Buddie

2015-01-01

DC electrical conductivity, Seebeck and Hall coefficients are measured between 300 and 450 K on single crystals of monoclinic bismuth vanadate that are doped n-type with 0.3% tungsten donors (W:BiVO 4 ). Strongly activated small-polaron hopping is implied by the activation energies of the Arrhenius conductivities (about 300 meV) greatly exceeding the energies characterizing the falls of the Seebeck coefficients' magnitudes with increasing temperature (about 50 meV). Small-polaron hopping is further evidenced by the measured Hall mobility in the ab-plane (10 −1  cm 2  V −1  s −1 at 300 K) being larger and much less strongly activated than the deduced drift mobility (about 5 × 10 −5  cm 2  V −1  s −1 at 300 K). The conductivity and n-type Seebeck coefficient is found to be anisotropic with the conductivity larger and the Seebeck coefficient's magnitude smaller and less temperature dependent for motion within the ab-plane than that in the c-direction. These anisotropies are addressed by considering highly anisotropic next-nearest-neighbor (≈5 Å) transfers in addition to the somewhat shorter (≈4 Å), nearly isotropic nearest-neighbor transfers

Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models.

Energy Technology Data Exchange (ETDEWEB)

Kamerlin, Shina C. L.; Haranczyk, Maciej; Warshel, Arieh

2009-05-01

Phosphate hydrolysis is ubiquitous in biology. However, despite intensive research on this class of reactions, the precise nature of the reaction mechanism remains controversial. In this work, we have examined the hydrolysis of three homologous phosphate diesters. The solvation free energy was simulated by means of either an implicit solvation model (COSMO), hybrid quantum mechanical / molecular mechanical free energy perturbation (QM/MM-FEP) or a mixed solvation model in which N water molecules were explicitly included in the ab initio description of the reacting system (where N=1-3), with the remainder of the solvent being implicitly modelled as a continuum. Here, both COSMO and QM/MM-FEP reproduce Delta Gobs within an error of about 2kcal/mol. However, we demonstrate that in order to obtain any form of reliable results from a mixed model, it is essential to carefully select the explicit water molecules from short QM/MM runs that act as a model for the true infinite system. Additionally, the mixed models tend to be increasingly inaccurate the more explicit water molecules are placed into the system. Thus, our analysis indicates that this approach provides an unreliable way for modelling phosphate hydrolysis in solution.

Versatile hydrothermal synthesis of one-dimensional composite structures

Science.gov (United States)

Luo, Yonglan

2008-12-01

In this paper we report on a versatile hydrothermal approach developed to fabricate one-dimensional (1D) composite structures. Sulfur and selenium formed liquid and adsorbed onto microrods as droplets and subsequently reacted with metallic ion in solution to produce nanoparticles-decorated composite microrods. 1D composites including ZnO/CdS, ZnO/MnS, ZnO/CuS, ZnO/CdSe, and FeOOH/CdS were successfully made using this hydrothermal strategy and the growth mechanism was also discussed. This hydrothermal strategy is simple and green, and can be extended to the synthesis of various 1D composite structures. Moreover, the interaction between the shell nanoparticles and the one-dimensional nanomaterials were confirmed by photoluminescence investigation of ZnO/CdS.

Solvated protein-DNA docking using HADDOCK

NARCIS (Netherlands)

van Dijk, Marc; Visscher, Koen M; Bonvin, Alexandre M.J.J; Kastritis, Panagiotis L.

2013-01-01

Interfacial water molecules play an important role in many aspects of protein-DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the

Bound states of Dipolar Bosons in One-dimensional Systems

DEFF Research Database (Denmark)

G. Volosniev, A.; R. Armstrong, J.; V. Fedorov, D.

2013-01-01

that in the weakly-coupled limit the inter-tube interaction is similar to a zero-range term with a suitable rescaled strength. This allows us to address the corresponding many-body physics of the system by constructing a model where bound chains with one molecule in each tube are the effective degrees of freedom......We consider one-dimensional tubes containing bosonic polar molecules. The long-range dipole-dipole interactions act both within a single tube and between different tubes. We consider arbitrary values of the externally aligned dipole moments with respect to the symmetry axis of the tubes. The few....... This model can be mapped onto one-dimensional Hamiltonians for which exact solutions are known....

One-dimensional hypersonic phononic crystals.

Science.gov (United States)

Gomopoulos, N; Maschke, D; Koh, C Y; Thomas, E L; Tremel, W; Butt, H-J; Fytas, G

2010-03-10

We report experimental observation of a normal incidence phononic band gap in one-dimensional periodic (SiO(2)/poly(methyl methacrylate)) multilayer film at gigahertz frequencies using Brillouin spectroscopy. The band gap to midgap ratio of 0.30 occurs for elastic wave propagation along the periodicity direction, whereas for inplane propagation the system displays an effective medium behavior. The phononic properties are well captured by numerical simulations. The porosity in the silica layers presents a structural scaffold for the introduction of secondary active media for potential coupling between phonons and other excitations, such as photons and electrons.

Influence of temperature and molecular structure on ionic liquid solvation layers.

Science.gov (United States)

Wakeham, Deborah; Hayes, Robert; Warr, Gregory G; Atkin, Rob

2009-04-30

Atomic force microscopy (AFM) force profiling is used to investigate the structure of adsorbed and solvation layers formed on a mica surface by various room temperature ionic liquids (ILs) ethylammonium nitrate (EAN), ethanolammonium nitrate (EtAN), ethylammonium formate (EAF), propylammonium formate (PAF), ethylmethylammonium formate (EMAF), and dimethylethylammonium formate (DMEAF). At least seven layers are observed for EAN at 14 degrees C (melting point 13 degrees C), decreasing as the temperature is increased to 30 degrees C due to thermal energy disrupting solvophobic forces that lead to segregation of cation alkyl tails from the charged ammonium and nitrate moieties. The number and properties of the solvation layers can also be controlled by introducing an alcohol moiety to the cation's alkyl tail (EtAN), or by replacing the nitrate anion with formate (EAF and PAF), even leading to the detection of distinct cation and anion sublayers. Substitution of primary by secondary or tertiary ammonium cations reduces the number of solvation layers formed, and also weakens the cation layer adsorbed onto mica. The observed solvation and adsorbed layer structures are discussed in terms of the intermolecular cohesive forces within the ILs.

Effect of thermodynamic fluctuations of magnetization on the bound magnetic polaron state in ferromagnetic semiconductors

International Nuclear Information System (INIS)

Bednarski, Henryk; Spałek, Józef

2014-01-01

We extend the theory of the bound magnetic polaron (BMP) in diluted paramagnetic semiconductors to the situation with a ferromagnetic phase transition. This is achieved by including the classical Gaussian fluctuations of magnetization from the quartic (non-Gaussian) term in the effective Ginzburg–Landau Hamiltonian for the spins. Within this approach, we find a ferromagnetically ordered state within the BMP in the temperature range well above the Curie temperature for the host magnetic semiconductor. Numerical results are compared directly with the recently available experimental data for the ferromagnetic semiconductor GdN. The agreement is excellent, given the simplicity of our model, and is because the polaron size (≃1.4 nm) encompasses a relatively large but finite number (N≈400) of quasiclassical spins S=7/2 coming from Gd 3+ ions. The presence of BMP invalidates the notion of critical temperature and thus makes the incorporation of classical Gaussian fluctuations sufficient to realistically describe the situation. (paper)

Chemical potential of one-dimensional simple harmonic oscillators

International Nuclear Information System (INIS)

Mungan, Carl E

2009-01-01

Expressions for the chemical potential of an Einstein solid, and of ideal Fermi and Bose gases in an external one-dimensional oscillatory trap, are calculated by two different methods and are all found to share the same functional form. These derivations are easier than traditional textbook calculations for an ideal gas in an infinite three-dimensional square well. Furthermore, the results indicate some important features of chemical potential that could promote student learning in an introductory course in statistical mechanics at the undergraduate level.

One-Dimensional Finite Elements An Introduction to the FE Method

CERN Document Server

Öchsner, Andreas

2013-01-01

 This textbook presents finite element methods using exclusively  one-dimensional elements. The aim is to present the complex methodology in  an easily understandable but mathematically correct fashion. The approach of  one-dimensional elements enables the reader to focus on the understanding of  the principles of basic and advanced mechanical problems. The reader easily  understands the assumptions and limitations of mechanical modeling as well  as the underlying physics without struggling with complex mathematics. But  although the description is easy it remains scientifically correct.   The approach using only one-dimensional elements covers not only standard  problems but allows also for advanced topics like plasticity or the  mechanics of composite materials. Many examples illustrate the concepts and  problems at the end of every chapter help to familiarize with the topics.

Transport through a vibrating quantum dot: Polaronic effects

International Nuclear Information System (INIS)

Koch, T; Alvermann, A; Fehske, H; Loos, J; Bishop, A R

2010-01-01

We present a Green's function based treatment of the effects of electron-phonon coupling on transport through a molecular quantum dot in the quantum limit. Thereby we combine an incomplete variational Lang-Firsov approach with a perturbative calculation of the electron-phonon self energy in the framework of generalised Matsubara Green functions and a Landauer-type transport description. Calculating the ground-state energy, the dot single-particle spectral function and the linear conductance at finite carrier density, we study the low-temperature transport properties of the vibrating quantum dot sandwiched between metallic leads in the whole electron-phonon coupling strength regime. We discuss corrections to the concept of an anti-adiabatic dot polaron and show how a deformable quantum dot can act as a molecular switch.

Quasi-exact solvability of the one-dimensional Holstein model

International Nuclear Information System (INIS)

Pan Feng; Dai Lianrong; Draayer, J P

2006-01-01

The one-dimensional Holstein model of spinless fermions interacting with dispersionless phonons is solved by using a Bethe ansatz in analogue to that for the one-dimensional spinless Fermi-Hubbard model. Excitation energies and the corresponding wavefunctions of the model are determined by a set of partial differential equations. It is shown that the model is, at least, quasi-exactly solvable for the two-site case, when the phonon frequency, the electron-phonon coupling strength and the hopping integral satisfy certain relations. As examples, some quasi-exact solutions of the model for the two-site case are derived. (letter to the editor)

Functional Parallel Factor Analysis for Functions of One- and Two-dimensional Arguments.

Science.gov (United States)

Choi, Ji Yeh; Hwang, Heungsun; Timmerman, Marieke E

2018-03-01

Parallel factor analysis (PARAFAC) is a useful multivariate method for decomposing three-way data that consist of three different types of entities simultaneously. This method estimates trilinear components, each of which is a low-dimensional representation of a set of entities, often called a mode, to explain the maximum variance of the data. Functional PARAFAC permits the entities in different modes to be smooth functions or curves, varying over a continuum, rather than a collection of unconnected responses. The existing functional PARAFAC methods handle functions of a one-dimensional argument (e.g., time) only. In this paper, we propose a new extension of functional PARAFAC for handling three-way data whose responses are sequenced along both a two-dimensional domain (e.g., a plane with x- and y-axis coordinates) and a one-dimensional argument. Technically, the proposed method combines PARAFAC with basis function expansion approximations, using a set of piecewise quadratic finite element basis functions for estimating two-dimensional smooth functions and a set of one-dimensional basis functions for estimating one-dimensional smooth functions. In a simulation study, the proposed method appeared to outperform the conventional PARAFAC. We apply the method to EEG data to demonstrate its empirical usefulness.

Appearance of small polaron hopping conduction in iron modified cobalt lithium bismuth borate glasses

Energy Technology Data Exchange (ETDEWEB)

Dahiya, M. S.; Khasa, S., E-mail: skhasa@yahoo.com; Yadav, Arti [Physics Department, Deenbandhu Chhotu Ram University of Science and Technology, Murthal, India-131039 (India); Agarwal, A. [Applied Physics Department, Guru Jambheshwara University of Science and Technology, Hisar, India-125001 (India)

2016-05-23

Lithium bismuth borate glasses containing different amounts of cobalt and iron oxides having chemical composition xFe{sub 2}O{sub 3}•(20-x)CoO•30Li{sub 2}O•10Bi{sub 2}O{sub 3}•40B{sub 2}O{sub 3} (x = 0, 5, 10, 15 and 20 mol% abbreviated as CFLBB1-5 respectively) prepared via melt quench technique have been investigated for their dc electrical conductivity. The amorphous nature of prepared glasses has been confirmed through X-ray diffraction measurements. The dc electrical conductivity has been analyzed by applying Mott’s small polaron hopping model. Activation energies corresponding to lower and higher temperature region have been evaluated. The iron ion concentration (N), mean spacing between iron ions (R) and polaron radius (R{sub p}) has been evaluated using the values of phonon radius (R{sub ph}) and Debye temperature (θ{sub D}). The glass sample without iron (CFLBB1) shows ionic conductivity but the incorporation of iron in the glass matrix results in the appearance of electronic conductivity.

Majorana fermion exchange in strictly one dimensional structures

OpenAIRE

Chiu, Ching-Kai; Vazifeh, M. M.; Franz, M.

2014-01-01

It is generally thought that adiabatic exchange of two identical particles is impossible in one spatial dimension. Here we describe a simple protocol that permits adiabatic exchange of two Majorana fermions in a one-dimensional topological superconductor wire. The exchange relies on the concept of "Majorana shuttle" whereby a $\\pi$ domain wall in the superconducting order parameter which hosts a pair of ancillary Majoranas delivers one zero mode across the wire while the other one tunnels in ...

State reconstruction of one-dimensional wave packets

Science.gov (United States)

Krähmer, D. S.; Leonhardt, U.

1997-12-01

We review and analyze the method [U. Leonhardt, M.G. Raymer: Phys. Rev. Lett. 76, 1985 (1996)] for quantum-state reconstruction of one-dimensional non-relativistic wave packets from position observations. We illuminate the theoretical background of the technique and show how to extend the procedure to the continuous part of the spectrum.

SAMPL4, a blind challenge for computational solvation free energies: the compounds considered

Science.gov (United States)

Guthrie, J. Peter

2014-03-01

For the fifth time I have provided a set of solvation energies (1 M gas to 1 M aqueous) for a SAMPL challenge. In this set there are 23 blind compounds and 30 supplementary compounds of related structure to one of the blind sets, but for which the solvation energy is readily available. The best current values of each compound are presented along with complete documentation of the experimental origins of the solvation energies. The calculations needed to go from reported data to solvation energies are presented, with particular attention to aspects which are new to this set. For some compounds the vapor pressures (VP) were reported for the liquid compound, which is solid at room temperature. To correct from VPsubcooled liquid to VPsublimation requires ΔSfusion, which is only known for mannitol. Estimated values were used for the others, all but one of which were benzene derivatives and expected to have very similar values. The final compound for which ΔSfusion was estimated was menthol, which melts at 42 °C so that modest errors in ΔSfusion will have little effect. It was also necessary to look into the effects of including estimated values of ΔCp on this correction. The approximate sizes of the effects of inclusion of ΔCp in the correction from VPsubcooled liquid to VPsublimation were estimated and it was noted that inclusion of ΔCp invariably makes ΔGS more positive. To extend the set of compounds for which the solvation energy could be calculated we explored the use of boiling point (b.p.) data from Reaxys/Beilstein as a substitute for studies of the VP as a function of temperature. B.p. data are not always reliable so it was necessary to develop a criterion for rejecting outliers. For two compounds (chlorinated guaiacols) it became clear that inclusion represented overreach; for each there were only two independent pressure, temperature points, which is too little for a trustworthy extrapolation. For a number of compounds the extrapolation from lowest

Strong Stretching of Poly(ethylene glycol) Brushes Mediated by Ionic Liquid Solvation.

Science.gov (United States)

Han, Mengwei; Espinosa-Marzal, Rosa M

2017-09-07

We have measured forces between mica surfaces coated with a poly(ethylene glycol) (PEG) brush solvated by a vacuum-dry ionic liquid, 1-ethyl-3-methyl imidazolium bis(trifluoromethylsulfonyl)imide, with a surface forces apparatus. At high grafting density, the solvation mediated by the ionic liquid causes the brush to stretch twice as much as in water. Modeling of the steric repulsion indicates that PEG behaves as a polyelectrolyte; the hydrogen bonding between ethylene glycol and the imidazolium cation seems to effectively charge the polymer brush, which justifies the strong stretching. Importantly, under strong polymer compression, solvation layers are squeezed out at a higher rate than for the neat ionic liquid. We propose that the thermal fluctuations of the PEG chains, larger in the brush than in the mushroom configuration, maintain the fluidity of the ionic liquid under strong compression, in contrast to the solid-like squeezing-out behavior of the neat ionic liquid. This is the first experimental study of the behavior of a polymer brush solvated by an ionic liquid under nanoconfinement.

A new polaronic order-disorder phase transition in magnetite as observed through μSR

International Nuclear Information System (INIS)

Boekema, C.; Lichti, R.L.; Denison, A.B.; Brabers, V.A.M.; Cooke, D.W.; Heffner, R.H.; Hutson, R.L.; Schillaci, M.E.

1986-01-01

Recent μSr measurements on the Mott-Wigner glass magnetite, as a function of temperature and external magnetic field have shown the existence of two inequivalent magnetic sites below T A = 247 K. These data are being interpreted in terms of the onset or destruction of local order manifested as local atomic correlations (molecular polarons). (orig.)

Fragmentation study of isolated and nano-solvated biomolecules induced by collision with multiply charged ions and neutral particles

International Nuclear Information System (INIS)

Bernigaud, V.

2009-01-01

This thesis concerns a gas phase study of the fragmentation of bio-molecular systems induced by slow collisions with multiply charged ions (in the keV-region), alkali atoms and rare gases. The main objective was to study the physical processes involved in the dissociation of highly electronically excited systems. In order to elucidate the intrinsic properties of certain biomolecules (porphyrins and amino acids) we have performed experiments in the gas phase with isolated systems. The obtained results demonstrate the high stability of porphyrins after electron removal and attachment. Furthermore, a dependence of the fragmentation pattern produced by multiply charged ions on the isomeric structure of the alanine molecule has been shown. In a second part of the thesis, a strong influence of the environment of the biomolecule on the fragmentation channels, their modification and their new opening, has been clearly proven. This phenomenon occurs in the presence of other surrounding biomolecules (clusters of nucleobases) as well as for molecules of a solvent (molecules of water, methanol and acetonitrile) in which the biomolecule is embedded. In order to extend these studies to larger systems, a new experimental set-up, based on an electro-spray ion source combined with a quadrupole mass filter has been developed. Due to the successful tests and proposed improvements of the device future experiments will become available concerning the fragmentation of large charged and solvated bio-molecular systems induced by collision processes. (author) [fr

One dimensional neutron kinetics in the TRAC-BF1 code

International Nuclear Information System (INIS)

Weaver, W.L. III; Wagner, K.C.

1987-01-01

The TRAC-BWR code development program at the Idaho National Engineering Laboratory is developing a version of the TRAC code for the U.S. Nuclear Regulatory Commission (USNRC) to provide a best-estimate analysis capability for the simulation of postulated accidents in boiling water reactor (BWR) power systems and related experimental facilities. Recent development efforts in the TRAC-BWR program have focused on improving the computational efficiency through the incorporation of a hybrid Courant- limit-violating numerical solution scheme in the one-dimensional component models and on improving code accuracy through the development of a one-dimensional neutron kinetics model. Many other improvements have been incorporated into TRAC-BWR to improve code portability, accuracy, efficiency, and maintainability. This paper will describe the one- dimensional neutron kinetics model, the generation of the required input data for this model, and present results of the first calculations using the model

One dimensional systems with singular perturbations

International Nuclear Information System (INIS)

Alvarez, J J; Gadella, M; Nieto, L M; Glasser, L M; Lara, L P

2011-01-01

This paper discusses some one dimensional quantum models with singular perturbations. Eventually, a mass discontinuity is added at the points that support the singular perturbations. The simplest model includes an attractive singular potential with a mass jump both located at the origin. We study the form of the only bound state. Another model exhibits a hard core at the origin plus one or more repulsive deltas with mass jumps at the points supporting these deltas. We study the location and the multiplicity of these resonances for the case of one or two deltas and settle the basis for a generalization. Finally, we consider the harmonic oscillator and the infinite square well plus a singular potential at the origin. We see how the energy of bound states is affected by the singular perturbation.

Role of Dispersive Fluorous Interaction in the Solvation Dynamics of the Perfluoro Group Containing Molecules.

Science.gov (United States)

Mondal, Saptarsi; Chaterjee, Soumit; Halder, Ritaban; Jana, Biman; Singh, Prashant Chandra

2017-08-17

Perfluoro group containing molecules possess an important self-aggregation property through the fluorous (F···F) interaction which makes them useful for diverse applications such as medicinal chemistry, separation techniques, polymer technology, and biology. In this article, we have investigated the solvation dynamics of coumarin-153 (C153) and coumarin-6H (C6H) in ethanol (ETH), 2-fluoroethanol (MFE), and 2,2,2-trifluoroethanol (TFE) using the femtosecond upconversion technique and molecular dynamics (MD) simulation to understand the role of fluorous interaction between the solute and solvent molecules in the solvation dynamics of perfluoro group containing molecules. The femtosecond upconversion data show that the time scales of solvation dynamics of C6H in ETH, MFE, and TFE are approximately the same whereas the solvation dynamics of C153 in TFE is slow as compared to that of ETH and MFE. It has also been observed that the time scale of solvation dynamics of C6H in ETH and MFE is higher than that of C153 in the same solvents. MD simulation results show a qualitative agreement with the experimental data in terms of the time scale of the slow components of the solvation for all the systems. The experimental and simulation studies combined lead to the conclusion that the solvation dynamics of C6H in all solvents as well as C153 in ETH and MFE is mostly governed by the charge distribution of ester moieties (C═O and O) of dye molecules whereas the solvation of C153 in TFE is predominantly due to the dispersive fluorous interaction (F···F) between the perfluoro groups of the C153 and solvent molecules.

Graphene-based one-dimensional photonic crystal

OpenAIRE

Berman, Oleg L.; Kezerashvili, Roman Ya.

2011-01-01

A novel type of one-dimensional (1D) photonic crystal formed by the array of periodically located stacks of alternating graphene and dielectric stripes embedded into a background dielectric medium is proposed. The wave equation for the electromagnetic wave propagating in such structure solved in the framework of the Kronig-Penney model. The frequency band structure of 1D graphene-based photonic crystal is obtained analytically as a function of the filling factor and the thickness of the diele...

Topologically protected states in one-dimensional systems

CERN Document Server

Fefferman, C L; Weinstein, M I

2017-01-01

The authors study a class of periodic Schrödinger operators, which in distinguished cases can be proved to have linear band-crossings or "Dirac points". They then show that the introduction of an "edge", via adiabatic modulation of these periodic potentials by a domain wall, results in the bifurcation of spatially localized "edge states". These bound states are associated with the topologically protected zero-energy mode of an asymptotic one-dimensional Dirac operator. The authors' model captures many aspects of the phenomenon of topologically protected edge states for two-dimensional bulk structures such as the honeycomb structure of graphene. The states the authors construct can be realized as highly robust TM-electromagnetic modes for a class of photonic waveguides with a phase-defect.

One-dimensional plasma simulation studies

International Nuclear Information System (INIS)

Friberg, Ari; Virtamo, Jorma

1976-01-01

Some basic plasma phenomena are studied by a one-dimensional electrostatic simulation code. A brief description of the code and its application to a test problem is given. The experiments carried out include Landau damping of an excited wave, particle retardation by smoothed field and beam-plasma instability. In each case, the set-up of the experiment is described and the results are compared with theoretical predictions. In the theoretical discussions, the oscillatory behaviour found in the Landau damping experiment is explained, an explicit formula for the particle retardation rate is derived and a rudimentary picture of the beam-plasma instability in terms of quasilinear theory is given. (author)

Three-Dimensional Non-Fermi-Liquid Behavior from One-Dimensional Quantum Critical Local Moments

Science.gov (United States)

Classen, Laura; Zaliznyak, Igor; Tsvelik, Alexei M.

2018-04-01

We study the temperature dependence of the electrical resistivity in a system composed of critical spin chains interacting with three-dimensional conduction electrons and driven to criticality via an external magnetic field. The relevant experimental system is Yb2 Pt2 Pb , a metal where itinerant electrons coexist with localized moments of Yb ions which can be described in terms of effective S =1 /2 spins with a dominantly one-dimensional exchange interaction. The spin subsystem becomes critical in a relatively weak magnetic field, where it behaves like a Luttinger liquid. We theoretically examine a Kondo lattice with different effective space dimensionalities of the two interacting subsystems. We characterize the corresponding non-Fermi liquid behavior due to the spin criticality by calculating the electronic relaxation rate and the dc resistivity and establish its quasilinear temperature dependence.

One-dimensional map-based neuron model: A logistic modification

International Nuclear Information System (INIS)

Mesbah, Samineh; Moghtadaei, Motahareh; Hashemi Golpayegani, Mohammad Reza; Towhidkhah, Farzad

2014-01-01

A one-dimensional map is proposed for modeling some of the neuronal activities, including different spiking and bursting behaviors. The model is obtained by applying some modifications on the well-known Logistic map and is named the Modified and Confined Logistic (MCL) model. Map-based neuron models are known as phenomenological models and recently, they are widely applied in modeling tasks due to their computational efficacy. Most of discrete map-based models involve two variables representing the slow-fast prototype. There are also some one-dimensional maps, which can replicate some of the neuronal activities. However, the existence of four bifurcation parameters in the MCL model gives rise to reproduction of spiking behavior with control over the frequency of the spikes, and imitation of chaotic and regular bursting responses concurrently. It is also shown that the proposed model has the potential to reproduce more realistic bursting activity by adding a second variable. Moreover the MCL model is able to replicate considerable number of experimentally observed neuronal responses introduced in Izhikevich (2004) [23]. Some analytical and numerical analyses of the MCL model dynamics are presented to explain the emersion of complex dynamics from this one-dimensional map

Modeling of three-dimensional diffusible resistors with the one-dimensional tube multiplexing method

International Nuclear Information System (INIS)

Gillet, Jean-Numa; Degorce, Jean-Yves; Meunier, Michel

2009-01-01

Electronic-behavior modeling of three-dimensional (3D) p + -π-p + and n + -ν-n + semiconducting diffusible devices with highly accurate resistances for the design of analog resistors, which are compatible with the CMOS (complementary-metal-oxide-semiconductor) technologies, is performed in three dimensions with the fast tube multiplexing method (TMM). The current–voltage (I–V) curve of a silicon device is usually computed with traditional device simulators of technology computer-aided design (TCAD) based on the finite-element method (FEM). However, for the design of 3D p + -π-p + and n + -ν-n + diffusible resistors, they show a high computational cost and convergence that may fail with fully non-separable 3D dopant concentration profiles as observed in many diffusible resistors resulting from laser trimming. These problems are avoided with the proposed TMM, which divides the 3D resistor into one-dimensional (1D) thin tubes with longitudinal axes following the main orientation of the average electrical field in the tubes. The I–V curve is rapidly obtained for a device with a realistic 3D dopant profile, since a system of three first-order ordinary differential equations has to be solved for each 1D multiplexed tube with the TMM instead of three second-order partial differential equations in the traditional TCADs. Simulations with the TMM are successfully compared to experimental results from silicon-based 3D resistors fabricated by laser-induced dopant diffusion in the gaps of MOSFETs (metal-oxide-semiconductor field-effect transistors) without initial gate. Using thin tubes with other shapes than parallelepipeds as ring segments with toroidal lateral surfaces, the TMM can be generalized to electronic devices with other types of 3D diffusible microstructures

Explicit Solutions for One-Dimensional Mean-Field Games

KAUST Repository

Prazeres, Mariana

2017-01-01

In this thesis, we consider stationary one-dimensional mean-field games (MFGs) with or without congestion. Our aim is to understand the qualitative features of these games through the analysis of explicit solutions. We are particularly interested

Structure Variation from One-Dimensional Chain to Three ...

Indian Academy of Sciences (India)

WEN-XUAN LI, XIAO-MIN GU, WEN-LI ZHANG and LIANG NI. School of Chemistry ... Compound 1 possesses one-dimensional chain structure, and expands into ..... sis of fine chemicals and pharmaceuticals.30 The results were summarized ...

Study of the effect hydrogen binding in the solvation of alkaline earth cations with MeOH in nitromethane using 1 H NMR technique and determination of ionic solvation number

CERN Document Server

Alizadeh, N

2001-01-01

A proton NMR method for the study of the effect hydrogen binding and determination of solvation numbers of alkaline earth cations with methanol (MeOH) in in tromethane (NM) as diluent is described. The method is based on monitoring the resonance frequency of MeOH protons as a function of MeOH to metal ion mole ratio at constant metal ion concentration. the average solvation number of cation, n, at any MeOH/ metal ion mole ration was calculated from the NMR chemical shift-mole ration data and was plotted against the mole ration values. The solvation numbers of alkaline earth cations were obtained from the limiting values of the corresponding n, vs. mole ratio plots.

Study of the effect hydrogen binding in the solvation of alkaline earth cations with MeOH in nitromethane using 1 H NMR technique and determination of ionic solvation number

International Nuclear Information System (INIS)

Alizadeh, N.

2001-01-01

A proton NMR method for the study of the effect hydrogen binding and determination of solvation numbers of alkaline earth cations with methanol (MeOH) in in tromethane (NM) as diluent is described. The method is based on monitoring the resonance frequency of MeOH protons as a function of MeOH to metal ion mole ratio at constant metal ion concentration. the average solvation number of cation, n, at any MeOH/ metal ion mole ration was calculated from the NMR chemical shift-mole ration data and was plotted against the mole ration values. The solvation numbers of alkaline earth cations were obtained from the limiting values of the corresponding n, vs. mole ratio plots

Water-Induced Dimensionality Reduction in Metal-Halide Perovskites

KAUST Repository

Turedi, Bekir

2018-03-30

Metal-halide perovskite materials are highly attractive materials for optoelectronic applications. However, the instability of perovskite materials caused by moisture and heat-induced degradation impairs future prospects of using these materials. Here we employ water to directly transform films of the three-dimensional (3D) perovskite CsPbBr3 to stable two-dimensional (2D) perovskite-related CsPb2Br5. A sequential dissolution-recrystallization process governs this water induced transformation under PbBr2 rich condition. We find that these post-synthesized 2D perovskite-related material films exhibit excellent stability against humidity and high photoluminescence quantum yield. We believe that our results provide a new synthetic method to generate stable 2D perovskite-related materials that could be applicable for light emitting device applications.

Light-induced EPR study of charge transfer in P3HT/bis-PCBM bulk heterojunctions

Directory of Open Access Journals (Sweden)

Victor I. Krinichnyi

2011-06-01

Full Text Available Radical pairs, polarons and fullerene anion radicals photoinduced by photons with energy of 1.98 – 2.73 eV in bulk heterojunctions formed by poly(3-hexylthiophene (P3HT with bis(1-[3-(methoxycarbonylpropyl]-1-phenyl-[6.6]C62 (bis-PCBM fullerene derivative have been studied by direct light-induced EPR (LEPR method in a wide temperature range. A part of photoinduced polarons are pinned in trap sites which number and depth are governed by an ordering of the polymer/fullerene system and energy of initiating photons. It was shown that dynamics and recombination of mobile polarons and counter fullerene anion radicals are governed by their exchange- and multi-trap assisted diffusion. Relaxation and dynamics parameters of both the charge carriers were determined separately by the steady-state saturation method. These parameters are governed by structure and conformation of the carriers’ microenvironment as well as by the energy of irradiating photons. Longitudinal diffusion of polarons was shown to depend on lattice phonons of crystalline domains embedded into an amorphous polymer matrix. The energy barrier required for polaron interchain hopping is higher than that its intrachain diffusion. Pseudorotation of fullerene derivatives in a polymer matrix was shown to follow the activation Pike model.

Quasi-one-dimensional Hall physics in the Harper–Hofstadter–Mott model

Science.gov (United States)

Kozarski, Filip; Hügel, Dario; Pollet, Lode

2018-04-01

We study the ground-state phase diagram of the strongly interacting Harper–Hofstadter–Mott model at quarter flux on a quasi-one-dimensional lattice consisting of a single magnetic flux quantum in y-direction. In addition to superfluid phases with various density patterns, the ground-state phase diagram features quasi-one-dimensional analogs of fractional quantum Hall phases at fillings ν = 1/2 and 3/2, where the latter is only found thanks to the hopping anisotropy and the quasi-one-dimensional geometry. At integer fillings—where in the full two-dimensional system the ground-state is expected to be gapless—we observe gapped non-degenerate ground-states: at ν = 1 it shows an odd ‘fermionic’ Hall conductance, while the Hall response at ν = 2 consists of the transverse transport of a single particle–hole pair, resulting in a net zero Hall conductance. The results are obtained by exact diagonalization and in the reciprocal mean-field approximation.

Entropic solvation force between surfaces modified by grafted chains: a density functional approach

Directory of Open Access Journals (Sweden)

O. Pizio

2010-01-01

Full Text Available The behavior of a hard sphere fluid in slit-like pores with walls modified by grafted chain molecules composed of hard sphere segments is studied using density functional theory. The chains are grafted to opposite walls via terminating segments forming pillars. The effects of confinement and of "chemical" modification of pore walls on the entropic solvation force are investigated in detail. We observe that in the absence of adsorbed fluid the solvation force is strongly repulsive for narrow pores and attractive for wide pores. In the presence of adsorbed fluid both parts of the curve of the solvation force may develop oscillatory behavior dependent on the density of pillars, the number of segments and adsorption conditions. Also, the size ratio between adsorbed fluid species and chain segments is of importance for the development of oscillations. The choice of these parameters is crucial for efficient manipulation of the solvation force as desired for pores of different width.

On the quantisation of one-dimensional bags

International Nuclear Information System (INIS)

Fairley, G.T.; Squires, E.J.

1976-01-01

The quantisation of one-dimensional MIT bags by expanding the fields as a sum of classical modes and truncating the series after the first term is discussed. The lowest states of a bag in a world containing two scalar quark fields are obtained. Problems associated with the zero-point oscillations of the field are discussed. (Auth.)

Small polaron conduction in lead modified lanthanum ferrite ceramics

Energy Technology Data Exchange (ETDEWEB)

Bhargav, K.K.; Ram, S.; Majumder, S.B., E-mail: subhasish@matsc.iitkgp.ernet.in

2015-07-25

Highlights: • La{sub 0.8}Pb{sub 0.2}FeO{sub 3} (ε{sub r} ∼ 30,000) shows higher dielectric constant than LaFeO{sub 3} (∼14,000). • Lower A-site dopant content, the dielectric maxima shift to higher temperature. • The frequency dependence of ε{sub r} and tan δ vs. temperature exhibit CDC like behavior. • R{sub g} and R{sub gb} of Pb modified LaFeO{sub 3} follow small polaron hopping conduction model. - Abstract: In the present work we have illustrated the physics of the electrical characteristics of nanocrystalline La{sub 1−x}Pb{sub x}FeO{sub 3,} (0 ⩽ x ⩽ 0.2) powder prepared using auto-combustion synthesis. The effect of lead doping on the dielectric, impedance and ac conductivity characteristics of lanthanum ferrite has systematically been investigated. The synthesized powders were phase pure and crystallized into centro-symmetric Pnma space group. As compared to pure LaFeO{sub 3} ceramics (dielectric constant ∼ 14,000), the dielectric constant is grossly increased (∼30,000) in Pb doped LaFeO{sub 3}. The temperature dependence of dielectric constant of 10.0 at.% Pb doped LaFeO{sub 3} exhibits dielectric maxima similar to that observed in ferroelectric ceramics with non-centrosymmetric point group. For La{sub 0.8}Pb{sub 0.2}FeO{sub 3} ceramics, the frequency dependence of the dielectric constant and loss tangent at various temperatures (300–450 K) exhibit typical colossal dielectric constant (CDC) like behavior. From the impedance spectroscopy we have estimated the grain and grain boundary resistance and capacitance of Pb doped LaFeO{sub 3} that follow a small polaron hopping conduction model. Long range movement of the charge carriers govern the CDC behavior.

Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules.

Science.gov (United States)

Martins, Silvia A; Sousa, Sergio F

2013-06-05

The determination of differences in solvation free energies between related drug molecules remains an important challenge in computational drug optimization, when fast and accurate calculation of differences in binding free energy are required. In this study, we have evaluated the performance of five commonly used polarized continuum model (PCM) methodologies in the determination of solvation free energies for 53 typical alcohol and alkane small molecules. In addition, the performance of these PCM methods, of a thermodynamic integration (TI) protocol and of the Poisson-Boltzmann (PB) and generalized Born (GB) methods, were tested in the determination of solvation free energies changes for 28 common alkane-alcohol transformations, by the substitution of an hydrogen atom for a hydroxyl substituent. The results show that the solvation model D (SMD) performs better among the PCM-based approaches in estimating solvation free energies for alcohol molecules, and solvation free energy changes for alkane-alcohol transformations, with an average error below 1 kcal/mol for both quantities. However, for the determination of solvation free energy changes on alkane-alcohol transformation, PB and TI yielded better results. TI was particularly accurate in the treatment of hydroxyl groups additions to aromatic rings (0.53 kcal/mol), a common transformation when optimizing drug-binding in computer-aided drug design. Copyright © 2013 Wiley Periodicals, Inc.

17O NMR Studies of the Solvation State of cissolidustrans Isomers of Amides and Model Protected Peptides

Science.gov (United States)

Gerothanassis; Vakka; Troganis

1996-06-01

17O shielding constants have been utilized to investigate solvation differences of the cissolidustrans isomers of N-methylformamide (NMF), N-ethylformamide (NEF), and tert-butylformamide (TBF) in a variety of solvents with particular emphasis on aqueous solution. Comparisons are also made with protected peptides of the formulas CH3CO-YOH, CH3CO-Y-NHR (Y = Pro, Sar), and CH3CO-Y-Z-NHR (Y = Pro; Z = D-Ala) selectively enriched in 17O at the acetyl oxygen atom. Hydration at the amide oxygen induces large and specific modifications of the 17O shielding constants, which are practically the same for the cis and trans isomers of NMF, NEF, and the protected peptides. For tert-butylformamide, the strong deshielding of the trans isomer compared to that of the cis isomer may be attributed to an out-of-plane (torsion-angle) deformation of the amide bond andsolidusor a significant reduction of solvation of the trans isomer due to steric inhibition of the bulky tert-butyl group. Good linear correlation between delta(17O) of amides and delta(17O) of acetone was found for different solvents which have varying dielectric constants and solvation abilities. Sum-over-states calculations, within the solvaton model, underestimate effects of the dielectric constant of the medium on 17O shielding, while finite-perturbation-theory calculations give good agreement with the experiment.

Electrically Rotatable Polarizer Using One-Dimensional Photonic Crystal with a Nematic Liquid Crystal Defect Layer

Directory of Open Access Journals (Sweden)

Ryotaro Ozaki

2015-09-01

Full Text Available Polarization characteristics of defect mode peaks in a one-dimensional (1D photonic crystal (PC with a nematic liquid crystal (NLC defect layer have been investigated. Two different polarized defect modes are observed in a stop band. One group of defect modes is polarized along the long molecular axis of the NLC, whereas another group is polarized along its short axis. Polarizations of the defect modes can be tuned by field-induced in-plane reorientation of the NLC in the defect layer. The polarization properties of the 1D PC with the NLC defect layer is also investigated by the finite difference time domain (FDTD simulation.

Solitons in one-dimensional charge density wave systems

International Nuclear Information System (INIS)

Su, W.P.

1981-01-01

Theoretical research on one dimensional charge density wave systems is outlined. A simple coupled electron-photon Hamiltonian is studied including a Green's function approach, molecular dynamics, and Monte Carlo path integral method. As in superconductivity, the nonperturbative nature of the system makes the physical ground states and low energy excitations drastically different from the bare electrons and phonons. Solitons carry quantum numbers which are entirely different from those of the bare electrons and holes. The fractional charge character of the solitons is an example of this fact. Solitons are conveniently generated by doping material with donors or acceptors or by photon absorption. Most predictions of the theory are in qualitative agreement with experiments. The one dimensional charge density wave system has potential technological importance and a possible role in uncovering phenomena which might have implications in relativistic field theory and elementary particle physics

Molecular dynamics study of thermodynamic stability and dynamics of [Li(glyme)]+ complex in lithium-glyme solvate ionic liquids

Science.gov (United States)

Shinoda, Wataru; Hatanaka, Yuta; Hirakawa, Masashi; Okazaki, Susumu; Tsuzuki, Seiji; Ueno, Kazuhide; Watanabe, Masayoshi

2018-05-01

Equimolar mixtures of glymes and organic lithium salts are known to produce solvate ionic liquids, in which the stability of the [Li(glyme)]+ complex plays an important role in determining the ionic dynamics. Since these mixtures have attractive physicochemical properties for application as electrolytes, it is important to understand the dependence of the stability of the [Li(glyme)]+ complex on the ion dynamics. A series of microsecond molecular dynamics simulations has been conducted to investigate the dynamic properties of these solvate ionic liquids. Successful solvate ionic liquids with high stability of the [Li(glyme)]+ complex have been shown to have enhanced ion dynamics. Li-glyme pair exchange rarely occurs: its characteristic time is longer than that of ion diffusion by one or two orders of magnitude. Li-glyme pair exchange most likely occurs through cluster formation involving multiple [Li(glyme)]+ pairs. In this process, multiple exchanges likely take place in a concerted manner without the production of energetically unfavorable free glyme or free Li+ ions.

Estimation of abraham solvation equation coefficients for hydrogen bond formation from abraham solvation parameters for solute activity and basicity

NARCIS (Netherlands)

Noort, van P.C.M.

2013-01-01

Abraham solvation equations find widespread use in environmental chemistry and pharmaco-chemistry. The coefficients in these equations, which are solvent (system) descriptors, are usually determined by fitting experimental data. To simplify the determination of these coefficients in Abraham

Ordering kinetics in quasi-one-dimensional Ising-like systems

International Nuclear Information System (INIS)

Mueller, M.; Paul, W.

1993-01-01

Results are presented of a Monte Carlo simulation of the kinetics of ordering in the two-dimensional nearest-neighbor Ising model in an L x M geometry with two free boundaries of length M much-gt L. This model can be viewed as representing an adsorbant on a stepped surface with mean terrace width L. The authors follow the ordering kinetics after quenches to temperatures 0.25 ≤T/T c ≤1 starting from a random initial configuration at a coverage of Θ=0.5 in the corresponding lattice gas picture. The systems evolve in time according to a Glauber kinetics with nonconserved order parameter. The equilibrium structure is given by a one-dimensional sequence of ordered domains. The ordering process evolves from a short initial two-dimensional ordering process through a crossover region to a quasi-one-dimensional behavior. The whole process is diffusive (inverse half-width of the structure factor peak 1/Δq parallel ∝ √t), in contrast to a model proposed by Kawasaki et al., where an intermediate logarithmic growth law is expected. All results are completely describable in the picture of an annihilating random walk (ARW) of domain walls. 36 refs., 16 figs

Current-Voltage Characteristics of Quasi-One-Dimensional Superconductors

DEFF Research Database (Denmark)

Vodolazov, D.Y.; Peeters, F.M.; Piraux, L.

2003-01-01

The current-voltage (I-V) characteristics of quasi-one-dimensional superconductors were discussed. The I-V characteristics exhibited an unusual S behavior. The dynamics of superconducting condensate and the existence of two different critical currents resulted in such an unusual behavior....

Fast three-dimensional core optimization based on modified one-group model

Energy Technology Data Exchange (ETDEWEB)

Freire, Fernando S. [ELETROBRAS Termonuclear S.A. - ELETRONUCLEAR, Rio de Janeiro, RJ (Brazil). Dept. GCN-T], e-mail: freire@eletronuclear.gov.br; Martinez, Aquilino S.; Silva, Fernando C. da [Coordenacao dos Programas de Pos-graduacao de Engenharia (COPPE/UFRJ), Rio de Janeiro, RJ (Brazil). Programa de Engenharia Nuclear], e-mail: aquilino@con.ufrj.br, e-mail: fernando@con.ufrj.br

2009-07-01

The optimization of any nuclear reactor core is an extremely complex process that consumes a large amount of computer time. Fortunately, the nuclear designer can rely on a variety of methodologies able to approximate the analysis of each available core loading pattern. Two-dimensional codes are usually used to analyze the loading scheme. However, when particular axial effects are present in the core, two-dimensional analysis cannot produce good results and three-dimensional analysis can be required at all time. Basically, in this paper are presented the major advantages that can be found when one use the modified one-group diffusion theory coupled with a buckling correction model in optimization process. The results of the proposed model are very accurate when compared to benchmark results obtained from detailed calculations using three-dimensional nodal codes (author)

Fast three-dimensional core optimization based on modified one-group model

International Nuclear Information System (INIS)

Freire, Fernando S.; Martinez, Aquilino S.; Silva, Fernando C. da

2009-01-01

The optimization of any nuclear reactor core is an extremely complex process that consumes a large amount of computer time. Fortunately, the nuclear designer can rely on a variety of methodologies able to approximate the analysis of each available core loading pattern. Two-dimensional codes are usually used to analyze the loading scheme. However, when particular axial effects are present in the core, two-dimensional analysis cannot produce good results and three-dimensional analysis can be required at all time. Basically, in this paper are presented the major advantages that can be found when one use the modified one-group diffusion theory coupled with a buckling correction model in optimization process. The results of the proposed model are very accurate when compared to benchmark results obtained from detailed calculations using three-dimensional nodal codes (author)

Optimally localized Wannier functions for quasi one-dimensional nonperiodic insulators

DEFF Research Database (Denmark)

Cornean, Horia; Nenciu, A.; Nenciu, Gheorghe

2008-01-01

It is proved that for general, not necessarily periodic, quasi one-dimensional systems the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial localization as the corresponding spectral projection....... As a consequence, an eigenbasis of the band position operator provides a basis of optimally localized (generalized) Wannier functions for quasi one-dimensional systems, and this proves the strong Marzari-Vanderbilt conjecture. If the system has some translation symmetries (e.g. usual translations, screw...

Optimally localized Wannier functions for quasi one-dimensional nonperiodic insulators

DEFF Research Database (Denmark)

Cornean, Horia; Nenciu, A.; Nenciu, Gheorghe

It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial localization as the corresponding spectral projection....... As a consequence, an eigenbasis of the band position operator provides a basis of optimally localized (generalized) Wannier functions for quasi one dimensional systems. If the system has some translation symmetries (e.g. usual translations, screw transformations), they are "inherited" bythe Wannier basis....

Selective solvation extraction of gold from alkaline cyanide solution by alkyl phosphorus esters

Energy Technology Data Exchange (ETDEWEB)

Miller, J.D.; Wan, R.Y.; Mooiman, M.B.; Sibrell, P.L.

1987-01-01

Research efforts have shown that solvation extraction of gold from alkaline cyanide solution is possible by alkyl phosphorus esters. Both tributyl phosphate (TBP) and dibutyl butyl phosphonate (DBBP) appear to be effective extractants for gold and exhibit high loading capacities exceeding 30 gpl. Selective solvation extraction of gold from alkaline cyanide solution can be achieved with selectivity factors relative to other cyanoanions as high as 1000 under certain circumstances. Variables influencing the selectivity such as ionic strength, temperature, and extractant structure, are discussed in terms of the extraction chemistry, which seems to involve the solvation of a M dot, dot, dot Au(CN)2 ion pair.

One and one-half dimensional model of the EBT reactor

International Nuclear Information System (INIS)

Klein, H.H.; Bathke, C.G.

1979-01-01

A one-dimensional, time-dependent model is described for plasma particle and energy transport and alpha particle transport coupled with magnetic field evolution in a geometry appropriate to EBT. The transport equations used are derived from exact moments of the Boltzmann equation, and the magnetic field is calculated from Faraday's and Ampere's laws. The set of transport equations is closed by incorporating into them transport coefficiencents derived from the appropriate kinetic equation. Also included in the model is a Fokker-Planck calculation of the alpha particle slowing down and resultant plasma heating

One-loop infinities in dimensionally reduced supergravities

International Nuclear Information System (INIS)

Fradkin, E.S.; Tseytlin, A.A.

1983-11-01

It is proved explicitly in the paper that d=4 theory following via reduction from N=1, d=10 supergravities is not finite at one loop while the version of N=8 supergravity directly following from N=1, d=11 theory is one-loop finite. The method used is based on quantization of initial higher dimensional theory as a first step. The results also suggest possible existence of non-standard (higher N) d>4 supergravities which reduce to d=4 theories with finite N=8 supergravity sector. (author)

One-dimensional structures behind twisted and untwisted superYang-Mills theory

CERN Document Server

Baulieu, Laurent

2011-01-01

We give a one-dimensional interpretation of the four-dimensional twisted N=1 superYang-Mills theory on a Kaehler manifold by performing an appropriate dimensional reduction. We prove the existence of a 6-generator superalgebra, which does not possess any invariant Lagrangian but contains two different subalgebras that determine the twisted and untwisted formulations of the N=1 superYang-Mills theory.

One- and Two- Magnon Excitations in a One-Dimensional Antiferromagnet in a Magnetic Field

DEFF Research Database (Denmark)

Heilmann, I.U.; Kjems, Jørgen; Endoh, Y.

1981-01-01

We have carried out a comprehensive experimental and theoretical study of the inelastic scattering in the one-dimensional near-Heisenberg antiferromagnet (CD3)4NMnCl3 (TMMC) at low temperatures, 0.3...

Understanding Lithium Solvation and Diffusion through Topological Analysis of First-Principles Molecular Dynamics

Energy Technology Data Exchange (ETDEWEB)

Bhatia, Harsh [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Gyulassy, Attila [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Ong, Mitchell [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lordi, Vincenzo [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Draeger, Erik [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pask, John [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pascucci, Valerio [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Bremer, Peer -Timo [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2016-09-27

The performance of lithium-ion batteries is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact, both, the solvation and diffusivity of Li ions. In this work, we present our application of the topological techniques to extract and predict such behavior in the data generated by the first-principles molecular dynamics simulation of Li ions in an important organic solvent -ethylene carbonate. More specifically, we use the scalar topology of the electron charge density field to analyze the evolution of the solvation structures. This allows us to derive a parameter-free bond definition for lithium-oxygen bonds, to provide a quantitative measure for bond strength, and to understand the regions of influence of each atom in the simulation. This has provided new insights into how and under what conditions certain bonds may form and break. As a result, we can identify and, more importantly, predict, unstable configurations in solvation structures. This can be very useful in understanding when small changes to the atoms' movements can cause significantly different bond structures to evolve. Ultimately, this promises to allow scientists to explore lithium ion solvation and diffusion more systematically, with the aim of new insights and potentially accelerating the calculations themselves.

Interfacial solvation thermodynamics

International Nuclear Information System (INIS)

Ben-Amotz, Dor

2016-01-01

Previous studies have reached conflicting conclusions regarding the interplay of cavity formation, polarizability, desolvation, and surface capillary waves in driving the interfacial adsorptions of ions and molecules at air–water interfaces. Here we revisit these questions by combining exact potential distribution results with linear response theory and other physically motivated approximations. The results highlight both exact and approximate compensation relations pertaining to direct (solute–solvent) and indirect (solvent–solvent) contributions to adsorption thermodynamics, of relevance to solvation at air–water interfaces, as well as a broader class of processes linked to the mean force potential between ions, molecules, nanoparticles, proteins, and biological assemblies. (paper)

Electromagnetically induced two-dimensional grating assisted by incoherent pump

Energy Technology Data Exchange (ETDEWEB)

Chen, Yu-Yuan; Liu, Zhuan-Zhuan; Wan, Ren-Gang, E-mail: wrg@snnu.edu.cn

2017-04-25

We propose a scheme for realizing electromagnetically induced two-dimensional grating in a double-Λ system driven simultaneously by a coherent field and an incoherent pump field. In such an atomic configuration, the absorption is suppressed owing to the incoherent pumping process and the probe can be even amplified, while the refractivity is mainly attributed to the dynamically induced coherence. With the help of a standing-wave pattern coherent field, we obtain periodically modulated refractive index without or with gain, and therefore phase grating or gain-phase grating which diffracts a probe light into high-order direction efficiently can be formed in the medium via appropriate manipulation of the system parameters. The diffraction efficiency attainable by the present gratings can be controlled by tuning the coherent field intensity or the interaction length. Hence, the two-dimensional grating can be utilized as all-optical splitter or router in optical networking and communication. - Highlights: • Two-dimensional grating is coherently induced in four-level atoms. • Phase and gain-phase gratings are obtained assisted by incoherent pump. • The diffraction power is improved due to the enhanced refraction modulation. • The gratings can be utilized as multi-channel all-optical splitter and router.

An Angular Leakage Correction for Modeling a Hemisphere, Using One-Dimensional Spherical Coordinates

International Nuclear Information System (INIS)

Schwinkendorf, K.N.; Eberle, C.S.

2003-01-01

A radially dependent, angular leakage correction was applied to a one-dimensional, multigroup neutron diffusion theory computer code to accurately model hemispherical geometry. This method allows the analyst to model hemispherical geometry, important in nuclear criticality safety analyses, with one-dimensional computer codes, which execute very quickly. Rapid turnaround times for scoping studies thus may be realized. This method uses an approach analogous to an axial leakage correction in a one-dimensional cylinder calculation. The two-dimensional Laplace operator was preserved in spherical geometry using a leakage correction proportional to 1/r 2 , which was folded into the one-dimensional spherical calculation on a mesh-by-mesh basis. Hemispherical geometry is of interest to criticality safety because of its similarity to piles of spilled fissile material and accumulations of fissile material in process containers. A hemisphere also provides a more realistic calculational model for spilled fissile material than does a sphere

Oblique propagation of nonlinear hydromagnetic waves: One- and two-dimensional behavior

International Nuclear Information System (INIS)

Malara, F.; Elaoufir, J.

1991-01-01

The one- and two-dimensional behavior of obliquely propagating hydromagnetic waves is analyzed by means of analytical theory and numerical simulations. It is shown that the nonlinear evolution of a one-dimensional MHD wave leads to the formation of a rotational discontinuity and a compressive steepened quasi-linearly polarized pulse whose structure is similar to that of a finite amplitude magnetosonic simple wave. For small propagation angles, the pulse mode (fast or slow) depends on the value of β with respect to unity while for large propagation angles the wave mode is fixed by the sign of the initial density-field correlation. The two-dimensional evolution shows that an MHD wave is unstable against a small-amplitude long-wavelength modulation in the direction transverse to the wave propagation direction. A two-dimensional magnetosonic wave solution is found, in which the density fluctuation is driven by the corresponding total pressure fluctuation, exactly as in the one-dimensional simple wave. Along with the steepening effect, the wave experiences both wave front deformation and a self-focusing effect which may eventually lead to the collapse of the wave. The results compare well with observations of MHD waves in the Earth's foreshock and at comets

Wave packet fractional revivals in a one-dimensional Rydberg atom

International Nuclear Information System (INIS)

Veilande, Rita; Bersons, Imants

2007-01-01

We investigate many characteristic features of revival and fractional revival phenomena via derived analytic expressions for an autocorrelation function of a one-dimensional Rydberg atom with weighting probabilities modelled by a Gaussian or a Lorentzian distribution. The fractional revival phenomenon in the ionization probabilities of a one-dimensional Rydberg atom irradiated by two short half-cycle pulses is also studied. When many states are involved in the formation of the wave packet, the revival is lower and broader than the initial wave packet and the fractional revivals overlap and disappear with time

The Role of Coulomb Interactions for Spin Crossover Behaviors and Crystal Structural Transformation in Novel Anionic Fe(III Complexes from a π-Extended ONO Ligand

Directory of Open Access Journals (Sweden)

Suguru Murata

2016-05-01

Full Text Available To investigate the π-extension effect on an unusual negative-charged spin crossover (SCO FeIII complex with a weak N2O4 first coordination sphere, we designed and synthesized a series of anionic FeIII complexes from a π-extended naphthalene derivative ligand. Acetonitrile-solvate tetramethylammonium (TMA salt 1 exhibited an SCO conversion, while acetone-solvate TMA salt 2 was in a high-spin state. The crystal structural analysis for 2 revealed that two-leg ladder-like cation-anion arrays derived from π-stacking interactions between π-ligands of the FeIII complex anion and Coulomb interactions were found and the solvated acetone molecules were in one-dimensional channels between the cation-anion arrays. A desolvation-induced single-crystal-to-single-crystal transformation to desolvate compound 2’ may be driven by Coulomb energy gain. Furthermore, the structural comparison between quasi-polymorphic compounds 1 and 2 revealed that the synergy between Coulomb and π-stacking interactions induces a significant distortion of coordination structure of 2.

Full-counting statistics of energy transport of molecular junctions in the polaronic regime

International Nuclear Information System (INIS)

Tang, Gaomin; Yu, Zhizhou; Wang, Jian

2017-01-01

We investigate the full-counting statistics (FCS) of energy transport carried by electrons in molecular junctions for the Anderson–Holstein model in the polaronic regime. Using the two-time quantum measurement scheme, the generating function (GF) for the energy transport is derived and expressed as a Fredholm determinant in terms of Keldysh nonequilibrium Green’s function in the time domain. Dressed tunneling approximation is used in decoupling the phonon cloud operator in the polaronic regime. This formalism enables us to analyze the time evolution of energy transport dynamics after a sudden switch-on of the coupling between the dot and the leads towards the stationary state. The steady state energy current cumulant GF in the long time limit is obtained in the energy domain as well. Universal relations for steady state energy current FCS are derived under a finite temperature gradient with zero bias and this enabled us to express the equilibrium energy current cumulant by a linear combination of lower order cumulants. The behaviors of energy current cumulants in steady state under temperature gradient and external bias are numerically studied and explained. The transient dynamics of energy current cumulants is numerically calculated and analyzed. Universal scaling of normalized transient energy cumulants is found under both temperature gradient and external bias. (paper)

One-dimensional organic lead halide perovskites with efficient bluish white-light emission

Science.gov (United States)

Yuan, Zhao; Zhou, Chenkun; Tian, Yu; Shu, Yu; Messier, Joshua; Wang, Jamie C.; van de Burgt, Lambertus J.; Kountouriotis, Konstantinos; Xin, Yan; Holt, Ethan; Schanze, Kirk; Clark, Ronald; Siegrist, Theo; Ma, Biwu

2017-01-01

Organic-inorganic hybrid metal halide perovskites, an emerging class of solution processable photoactive materials, welcome a new member with a one-dimensional structure. Herein we report the synthesis, crystal structure and photophysical properties of one-dimensional organic lead bromide perovskites, C4N2H14PbBr4, in which the edge sharing octahedral lead bromide chains [PbBr4 2-]∞ are surrounded by the organic cations C4N2H14 2+ to form the bulk assembly of core-shell quantum wires. This unique one-dimensional structure enables strong quantum confinement with the formation of self-trapped excited states that give efficient bluish white-light emissions with photoluminescence quantum efficiencies of approximately 20% for the bulk single crystals and 12% for the microscale crystals. This work verifies once again that one-dimensional systems are favourable for exciton self-trapping to produce highly efficient below-gap broadband luminescence, and opens up a new route towards superior light emitters based on bulk quantum materials.

Enthalpy-entropy compensation: the role of solvation.

Science.gov (United States)

Dragan, Anatoliy I; Read, Christopher M; Crane-Robinson, Colyn

2017-05-01

Structural modifications to interacting systems frequently lead to changes in both the enthalpy (heat) and entropy of the process that compensate each other, so that the Gibbs free energy is little changed: a major barrier to the development of lead compounds in drug discovery. The conventional explanation for such enthalpy-entropy compensation (EEC) is that tighter contacts lead to a more negative enthalpy but increased molecular constraints, i.e., a compensating conformational entropy reduction. Changes in solvation can also contribute to EEC but this contribution is infrequently discussed. We review long-established and recent cases of EEC and conclude that the large fluctuations in enthalpy and entropy observed are too great to be a result of only conformational changes and must result, to a considerable degree, from variations in the amounts of water immobilized or released on forming complexes. Two systems exhibiting EEC show a correlation between calorimetric entropies and local mobilities, interpreted to mean conformational control of the binding entropy/free energy. However, a substantial contribution from solvation gives the same effect, as a consequence of a structural link between the amount of bound water and the protein flexibility. Only by assuming substantial changes in solvation-an intrinsically compensatory process-can a more complete understanding of EEC be obtained. Faced with such large, and compensating, changes in the enthalpies and entropies of binding, the best approach to engineering elevated affinities must be through the addition of ionic links, as they generate increased entropy without affecting the enthalpy.

One-dimensional structures behind twisted and untwisted super Yang-Mills theory

Energy Technology Data Exchange (ETDEWEB)

Baulieu, Laurent [CERN, Geneve (Switzerland). Theoretical Div.; Toppan, Francesco, E-mail: baulieu@lpthe.jussieu.f, E-mail: toppan@cbpf.b [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil)

2010-07-01

We give a one-dimensional interpretation of the four-dimensional twisted N = 1 super Yang-Mills theory on a Kaehler manifold by performing an appropriate dimensional reduction. We prove the existence of a 6-generator superalgebra, which does not possess any invariant Lagrangian but contains two different subalgebras that determine the twisted and untwisted formulations of the N = 1 super Yang-Mills theory. (author)

One-dimensional structures behind twisted and untwisted super Yang-Mills theory

International Nuclear Information System (INIS)

Baulieu, Laurent

2010-01-01

We give a one-dimensional interpretation of the four-dimensional twisted N = 1 super Yang-Mills theory on a Kaehler manifold by performing an appropriate dimensional reduction. We prove the existence of a 6-generator superalgebra, which does not possess any invariant Lagrangian but contains two different subalgebras that determine the twisted and untwisted formulations of the N = 1 super Yang-Mills theory. (author)

Quantum transport in strongly interacting one-dimensional nanostructures

NARCIS (Netherlands)

Agundez, R.R.

2015-01-01

In this thesis we study quantum transport in several one-dimensional systems with strong electronic interactions. The first chapter contains an introduction to the concepts treated throughout this thesis, such as the Aharonov-Bohm effect, the Kondo effect, the Fano effect and quantum state transfer.

Lekhnitskii's formalism of one-dimensional quasicrystals and its ...

Indian Academy of Sciences (India)

To illustrate its utility, the generalized Lekhnitskii's formal- ism is used to analyse the coupled phonon and phason fields in an infinite quasicrystal medium con- taining an elliptic rigid inclusion. Keywords. Generalized Lekhnitskii's formalism; one-dimensional quasicrystals; plane problems; elliptic inclusion. PACS Nos 61.44.

Statistics of resonances in one-dimensional continuous systems

Indian Academy of Sciences (India)

Vol. 73, No. 3. — journal of. September 2009 physics pp. 565–572. Statistics of resonances in one-dimensional continuous systems. JOSHUA FEINBERG. Physics Department, University of Haifa at Oranim, Tivon 36006, Israel ..... relativistic quantum mechanics (Israel Program for Scientific Translations, Jerusalem,. 1969).

Applications of the solvation parameter model in reversed-phase liquid chromatography.

Science.gov (United States)

Poole, Colin F; Lenca, Nicole

2017-02-24

The solvation parameter model is widely used to provide insight into the retention mechanism in reversed-phase liquid chromatography, for column characterization, and in the development of surrogate chromatographic models for biopartitioning processes. The properties of the separation system are described by five system constants representing all possible intermolecular interactions for neutral molecules. The general model can be extended to include ions and enantiomers by adding new descriptors to encode the specific properties of these compounds. System maps provide a comprehensive overview of the separation system as a function of mobile phase composition and/or temperature for method development. The solvation parameter model has been applied to gradient elution separations but here theory and practice suggest a cautious approach since the interpretation of system and compound properties derived from its use are approximate. A growing application of the solvation parameter model in reversed-phase liquid chromatography is the screening of surrogate chromatographic systems for estimating biopartitioning properties. Throughout the discussion of the above topics success as well as known and likely deficiencies of the solvation parameter model are described with an emphasis on the role of the heterogeneous properties of the interphase region on the interpretation and understanding of the general retention mechanism in reversed-phase liquid chromatography for porous chemically bonded sorbents. Copyright © 2016 Elsevier B.V. All rights reserved.

Effect of doping Ca on polaron hopping in LaSr 2 Mn 2 O 7

Indian Academy of Sciences (India)

... Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Pramana – Journal of Physics; Volume 58; Issue 5-6. Effect of doping Ca on polaron hopping in LaSr2Mn2O7. S N Bhatia Osama A Yassin. Colossal Magnetoresistance & Other Materials Volume 58 Issue 5-6 May-June 2002 pp 1061- ...

17O NMR Studies of the Solvation State of cis/trans Isomers of Amides and Model Protected Peptides

Science.gov (United States)

Gerothanassis, Ioannis P.; Vakka, Constantina; Troganis, Anastasios

1996-06-01

17O shielding constants have been utilized to investigate solvation differences of the cis/trans isomers ofN-methylformamide (NMF),N-ethylformamide (NEF), andtert-butylformamide (TBF) in a variety of solvents with particular emphasis on aqueous solution. Comparisons are also made with protected peptides of the formulas CH3CO-YOH, CH3CO-Y-NHR (Y = Pro, Sar), and CH3CO-Y-Z-NHR (Y = Pro; Z =D-Ala) selectively enriched in17O at the acetyl oxygen atom. Hydration at the amide oxygen induces large and specific modifications of the17O shielding constants, which are practically the same for the cis and trans isomers of NMF, NEF, and the protected peptides. Fortert-butylformamide, the strong deshielding of the trans isomer compared to that of the cis isomer may be attributed to an out-of-plane (torsion-angle) deformation of the amide bond and/or a significant reduction of solvation of the trans isomer due to steric inhibition of the bulkytert-butyl group. Good linear correlation between δ(17O) of amides and δ(17O) of acetone was found for different solvents which have varying dielectric constants and solvation abilities. Sum-over-states calculations, within the solvaton model, underestimate effects of the dielectric constant of the medium on17O shielding, while finite-perturbation-theory calculations give good agreement with the experiment.

Maximizing kinetic energy transfer in one-dimensional many-body collisions

International Nuclear Information System (INIS)

Ricardo, Bernard; Lee, Paul

2015-01-01

The main problem discussed in this paper involves a simple one-dimensional two-body collision, in which the problem can be extended into a chain of one-dimensional many-body collisions. The result is quite interesting, as it provides us with a thorough mathematical understanding that will help in designing a chain system for maximum energy transfer for a range of collision types. In this paper, we will show that there is a way to improve the kinetic energy transfer between two masses, and the idea can be applied recursively. However, this method only works for a certain range of collision types, which is indicated by a range of coefficients of restitution. Although the concept of momentum, elastic and inelastic collision, as well as Newton’s laws, are taught in junior college physics, especially in Singapore schools, students in this level are not expected to be able to do this problem quantitatively, as it requires rigorous mathematics, including calculus. Nevertheless, this paper provides nice analytical steps that address some common misconceptions in students’ way of thinking about one-dimensional collisions. (paper)

Maximizing kinetic energy transfer in one-dimensional many-body collisions

Science.gov (United States)

Ricardo, Bernard; Lee, Paul

2015-03-01

The main problem discussed in this paper involves a simple one-dimensional two-body collision, in which the problem can be extended into a chain of one-dimensional many-body collisions. The result is quite interesting, as it provides us with a thorough mathematical understanding that will help in designing a chain system for maximum energy transfer for a range of collision types. In this paper, we will show that there is a way to improve the kinetic energy transfer between two masses, and the idea can be applied recursively. However, this method only works for a certain range of collision types, which is indicated by a range of coefficients of restitution. Although the concept of momentum, elastic and inelastic collision, as well as Newton’s laws, are taught in junior college physics, especially in Singapore schools, students in this level are not expected to be able to do this problem quantitatively, as it requires rigorous mathematics, including calculus. Nevertheless, this paper provides nice analytical steps that address some common misconceptions in students’ way of thinking about one-dimensional collisions.

Solution of the two-dimensional space-time reactor kinetics equation by a locally one-dimensional method

International Nuclear Information System (INIS)

Chen, G.S.; Christenson, J.M.

1985-01-01

In this paper, the authors present some initial results from an investigation of the application of a locally one-dimensional (LOD) finite difference method to the solution of the two-dimensional, two-group reactor kinetics equations. Although the LOD method is relatively well known, it apparently has not been previously applied to the space-time kinetics equations. In this investigation, the LOD results were benchmarked against similar computational results (using the same computing environment, the same programming structure, and the same sample problems) obtained by the TWIGL program. For all of the problems considered, the LOD method provided accurate results in one-half to one-eight of the time required by the TWIGL program

Preferential solvation of ions in mixed solvents. 6: Univalent anions in aqueous organic solvents according to the inverse Kirkwood-Buff integral (IKBI) approach

International Nuclear Information System (INIS)

Marcus, Yizhak

2007-01-01

The inverse Kirkwood-Buff integral (IKBI) approach is applied to the preferential solvation of F - , Cl - , Br - , I - , and ClO 4 - in aqueous mixtures of the co-solvents (S) methanol (MeOH), ethanol (EtOH), t-butanol (t-BuOH), 1,2-ethanediol (EG), glycerol (Gly), acetone (Me 2 CO), acetonitrile (MeCN), formamide (FA), N,N-dimethylformamide (DMF), N,N,N',N',N'',N''-hexamethyl phosphoric triamide (HMPT), and dimethylsulfoxide (DMSO), as far as the relevant data exist in the literature. Fluoride anions are selectively solvated by the water up to large mole fractions (x S ≥ 0.4) of S = EtOH, t-BuOH, Me 2 CO, MeCN, and DMF, and up to lower contents (x S ∼ 0.1) of MeOH, EG, FA, and DMSO. The other anions are preferentially solvated by water to diminishing extent as their sizes become larger, and the largest ones show some preference for S in water-rich mixtures of MeOH and FA, whereas in aqueous Gly even chloride is preferentially solvated by the Gly. The competition between the co-solvent and the anion for the hydrogen bonds that water molecules donate is the main cause for the observed preferential solvation behaviour

The pairing theory of polarons in real- and impulse spaces

International Nuclear Information System (INIS)

Dzhumanov, S.; Abboudy, S.; Baratov, A.A.

1995-07-01

A consistent pairing theory of carriers in real- and impulse spaces is developed. The pairing of different free (F), delocalized (D) and self-trapped (S) carriers in real-space, leading to the formation of various bipolaronic states are considered within the continuum model and adiabatic approximation taking into account the combined effect of the short- and long-range components of electron-lattice interaction with and without electron correlation. The formation possibility of D- and S-bipolarons as a function of ε ∞ /ε 0 are shown. The pairing scenarios of carriers in k-space leading to the formation of different bipolarons (including also Cooper pairs dynamic bipolarons) are considered within the generalized BCS-like model taking into account the combined phonon and polaron-bag mediated processes. It is shown that the pure BCS pairing picture is the particular case of the general BCS-like one. The possible relevance of the obtained results to high-T c superconductors is discussed in details in the framework of a novel two-stage Fermi-Bose-liquid scenarios of superconductivity which is caused by single particle and pair condensation of an attracting bipolarons. (author). 51 refs, 6 figs

Synthesis and applications of one-dimensional nano-structured polyaniline: An overview

International Nuclear Information System (INIS)

Zhang Donghua; Wang Yangyong

2006-01-01

This paper summarizes and reviews the various synthesizing approaches of one-dimensional nano-structured polyaniline (PANI) and several potential applications of the nanomaterial. The synthesizing approaches can be generally categorized into template synthesis and non-template synthesis according to whether template(s), hard (physical template) or soft (chemical template), is (are) used or not. However, though the various approaches established, preparation of one-dimensional nano-structured PANI with controllable morphologies and sizes, especially well oriented arrays on a large scale is still a major challenge. Furthermore, the formation mechanisms of the nanostructures are still unclear. On the other hand, one-dimensional nano-structured PANI exhibits high surface area, high conductivity, as well as controllable chemical/physical properties and good environmental stability, rendering the nanomaterial promising candidate for application ranging from sensors, energy storage and flash welding to digital nonvolatile memory

One-dimensional inverse problems of mathematical physics

CERN Document Server

Lavrent'ev, M M; Yakhno, V G; Schulenberger, J R

1986-01-01

This monograph deals with the inverse problems of determining a variable coefficient and right side for hyperbolic and parabolic equations on the basis of known solutions at fixed points of space for all times. The problems are one-dimensional in nature since the desired coefficient of the equation is a function of only one coordinate, while the desired right side is a function only of time. The authors use methods based on the spectral theory of ordinary differential operators of second order and also methods which make it possible to reduce the investigation of the inverse problems to the in

Quantitative measurement of solvation shells using frequency modulated atomic force microscopy

Science.gov (United States)

Uchihashi, T.; Higgins, M.; Nakayama, Y.; Sader, J. E.; Jarvis, S. P.

2005-03-01

The nanoscale specificity of interaction measurements and additional imaging capability of the atomic force microscope make it an ideal technique for measuring solvation shells in a variety of liquids next to a range of materials. Unfortunately, the widespread use of atomic force microscopy for the measurement of solvation shells has been limited by uncertainties over the dimensions, composition and durability of the tip during the measurements, and problems associated with quantitative force calibration of the most sensitive dynamic measurement techniques. We address both these issues by the combined use of carbon nanotube high aspect ratio probes and quantifying the highly sensitive frequency modulation (FM) detection technique using a recently developed analytical method. Due to the excellent reproducibility of the measurement technique, additional information regarding solvation shell size as a function of proximity to the surface has been obtained for two very different liquids. Further, it has been possible to identify differences between chemical and geometrical effects in the chosen systems.

Bak-Tang-Wiesenfeld model in the upper critical dimension: Induced criticality in lower-dimensional subsystems

Science.gov (United States)

Dashti-Naserabadi, H.; Najafi, M. N.

2017-10-01

We present extensive numerical simulations of Bak-Tang-Wiesenfeld (BTW) sandpile model on the hypercubic lattice in the upper critical dimension Du=4 . After re-extracting the critical exponents of avalanches, we concentrate on the three- and two-dimensional (2D) cross sections seeking for the induced criticality which are reflected in the geometrical and local exponents. Various features of finite-size scaling (FSS) theory have been tested and confirmed for all dimensions. The hyperscaling relations between the exponents of the distribution functions and the fractal dimensions are shown to be valid for all dimensions. We found that the exponent of the distribution function of avalanche mass is the same for the d -dimensional cross sections and the d -dimensional BTW model for d =2 and 3. The geometrical quantities, however, have completely different behaviors with respect to the same-dimensional BTW model. By analyzing the FSS theory for the geometrical exponents of the two-dimensional cross sections, we propose that the 2D induced models have degrees of similarity with the Gaussian free field (GFF). Although some local exponents are slightly different, this similarity is excellent for the fractal dimensions. The most important one showing this feature is the fractal dimension of loops df, which is found to be 1.50 ±0.02 ≈3/2 =dfGFF .

Spectral luminescence studies of eosin solvation in water-alcohol mixtures

Energy Technology Data Exchange (ETDEWEB)

Ketsle, G.A.; Levshin, L.V.; Mel' nikov, G.V.; Saletskii, A.M.

1987-11-01

The authors investigate the effects of solvation of eosin molecules in binary water-propanol mixtures with the goal of assessing eosin as a candidate dye laser material. The fluorescence was measured with a Hitachi spectrofluorimeter and the absorption spectra were taken on a Specord spectrophotometer. Absorption and fluorescence were measured for different amounts of propanol in the solvent. Data are also given on excitation and de-excitation kinetics between ground and excited states. Values for quantum yields of fluorescence and phosphorescence, average excited state lifetime, and molecular volume of the dye with the solvated shell are tabulated.

One-Dimensional Tunable Photonic-Crystal IR Filter, Phase I

Data.gov (United States)

National Aeronautics and Space Administration — MetroLaser proposes to design and develop an innovative narrowband tunable IR filter based on the properties of a one-dimensional photonic crystal structure with a...

One-Dimensional Tunable Photonic-Crystal IR Filter, Phase II

Data.gov (United States)

National Aeronautics and Space Administration — MetroLaser proposes to design and develop an innovative narrowband tunable IR filter based on the properties of a one-dimensional photonic crystal structure with a...

One-dimensional silicon nanolines in the Si(001):H surface

International Nuclear Information System (INIS)

Bianco, F.; Köster, S. A.; Longobardi, M.; Owen, J. H.G.; Renner, Ch.; Bowler, D. R.

2013-01-01

We present a detailed study of the structural and electronic properties of a self-assembled silicon nanoline embedded in the monohydride Si(001):H surface, known as the Haiku stripe. The nanoline is a perfectly straight and defect free endotaxial structure of huge aspect ratio; it can grow micrometer long at a constant width of exactly four Si dimers (1.54 nm). Another remarkable property is its capacity to be exposed to air without suffering any degradation. The nanoline grows independently of any step edges at tunable densities, from isolated nanolines to a dense array of nanolines. In addition to these unique structural characteristics, scanning tunnelling microscopy and density functional theory reveal a one-dimensional state confined along the Haiku core. This nanoline is a promising candidate for the long sought after electronic solid-state one-dimensional model system to explore the fascinating quantum properties emerging in such reduced dimensionality

Quasi-one-dimensional metals on semiconductor surfaces with defects

International Nuclear Information System (INIS)

Hasegawa, Shuji

2010-01-01

Several examples are known in which massive arrays of metal atomic chains are formed on semiconductor surfaces that show quasi-one-dimensional metallic electronic structures. In this review, Au chains on Si(557) and Si(553) surfaces, and In chains on Si(111) surfaces, are introduced and discussed with regard to the physical properties determined by experimental data from scanning tunneling microscopy (STM), angle-resolved photoemission spectroscopy (ARPES) and electrical conductivity measurements. They show quasi-one-dimensional Fermi surfaces and parabolic band dispersion along the chains. All of them are known from STM and ARPES to exhibit metal-insulator transitions by cooling and charge-density-wave formation due to Peierls instability of the metallic chains. The electrical conductivity, however, reveals the metal-insulator transition only on the less-defective surfaces (Si(553)-Au and Si(111)-In), but not on a more-defective surface (Si(557)-Au). The latter shows an insulating character over the whole temperature range. Compared with the electronic structure (Fermi surfaces and band dispersions), the transport property is more sensitive to the defects. With an increase in defect density, the conductivity only along the metal atomic chains was significantly reduced, showing that atomic-scale point defects decisively interrupt the electrical transport along the atomic chains and hide the intrinsic property of transport in quasi-one-dimensional systems.

Molecular dynamics study of the solvation of an alpha-helical transmembrane peptide by DMSO

NARCIS (Netherlands)

Duarte, A.M.; Mierlo, van C.P.M.; Hemminga, M.A.

2008-01-01

10-ns molecular dynamics study of the solvation of a hydrophobic transmembrane helical peptide in dimethyl sulfoxide (DMSO) is presented. The objective is to analyze how this aprotic polar solvent is able to solvate three groups of amino acid residues (i.e., polar, apolar, and charged) that are

Interplay of cross-plane polaronic transport and resistive switching in Pt–Pr0.67Ca0.33MnO3–Pt heterostructures

International Nuclear Information System (INIS)

Scherff, M; Hoffmann, J; Meyer, B; Danz, Th; Jooss, Ch

2013-01-01

The identification of the cross-plane electric transport mechanisms in different resistance states of metal–oxide sandwich structures is essential for gaining insights into the mechanisms of resistive switching (RS). Here, we present a systematic study of cross-plane electric transport properties of Pr 0.67 Ca 0.33 MnO 3 (PCMO) thin films sandwiched by precious Pt metal electrodes. We observe three different transport regimes: ohmic, nonlinear and RS. The nonlinear regime is associated with colossal magneto-resistance (CMR) and colossal electro-resistance (CER) effects. In contrast to RS, the CMR and CER are volatile resistance effects which persist only during application of strong magnetic or electric fields and they are restricted to low temperatures. At low current densities, the device resistance is dominated by small polaron hopping transport of the PCMO film. At higher electric current densities near the switching threshold, the interface resistance starts to dominate and remarkably also exhibits thermally activated transport properties. Our studies also shed light onto the interplay of colossal resistance effects and RS: at low temperatures, RS can be only induced by reduction of the PCMO resistivity through CMR and CER. This clearly demonstrates the key role of the current density for controlling the amplitude of non-volatile resistive changes. Conversely, the CMR can be used as a probe for the switching induced changes in disorder and correlations. At small switching amplitudes, we observe slight changes in polaron activation energy which can be attributed to changes at the interface. If the switching amplitude exceeds 1000% and more, the CMR effect in the device can be reversibly changed. This indicates persistent changes in electronic or lattice structure of large regions within the PCMO film. (paper)