Lévy flights in the Landau-Teller model of molecular collisions

We consider the Landau-Teller model, which is a prototype for the exchanges of energy, in molecular collisions, between internal degrees of freedom and those of the center of mass. We show that the statistics of the energy exchanges computed through the dynamics over a finite time is of the Lévy type for high enough frequencies of the internal motions, while it reduces to the familiar Gaussian one in the limit of low frequencies. The relevance for the definition of the times of relaxation to equilibrium is also pointed out.     

Study of the first-order transition in the spin-1 Blume–Capel model by using effective-field theory

The spin-1 Blume–Capel model on a square lattice is studied by using an effective-field theory (EFT) with correlation. We propose an expression for the free energy within the EFT. The phase diagram is constructed in the temperature (T) and single-ion anisotropy amplitude (D) plane. The first-order transition line is obtained by Maxwell construction (comparison between free energies). Our results predict first-order transitions at low temperatures and large anisotropy strengths, which correspond in the phase diagram to the existence of a tricritical point (TCP). We compare our results with mean-field approximation (MFA), that show a qualitative correct behavior for the phase diagram.     

The evolution of the molecular relaxation parameters described by the Cole–Cole model at the isotropic-nematic phase transition*

This paper presents the dielectric properties of the isotropic liquid and nematic phase at the phase transition. One strong molecular relaxation is observed in both phases. It is interpreted as related to the relaxation around a short molecular axis, due to the fact that molecules possess a strong longitudinal dipole moment. In the isotropic liquid the relaxation is described by the Debye model, while after entering the nematic phase (at cooling) relaxation becomes described by the Cole–Cole model. The distribution parameter of the Cole–Cole model changes from 0.05 (10 degrees above the temperature of the Iso-N transition) to 0.09 (exactly at the phase transition Iso-N), and finally, it reaches 0.35 (10 degrees below the Iso-N transition). Additionally, we observe that ion contribution to the dielectric response is not influenced by the phase transition. All relaxation parameters are discussed within the context of the phase transition phenomena.     

Numerical study of the rutile band structure by the Hartree–Fock–Roothaan method in the CO LCAO approximation using the cyclic cluster model

The technique for calculatingmaterial characteristicswith the aid of theHartree–Fock–Roothaan method in the CO LCAO approximation using the cyclic clustermodel is considered. The results of the numerical study are verified for the TiO₂ system. The band gap minimum (2.9 eV) is calculated for the system under consideration.     

Single-site approximation for the s–f model of antiferromagnetic semiconductors

For the s–f model of an antiferromagnetic semiconductor, the effect of the antiferromagnetic ordering of the localized spins on the conduction-electron state is investigated over a wide range of exchange strengths by combining the effective-medium approach with the Green's function in the 2×2 sublattice Bloch function representation. The band splitting due to the reduced magnetic Brillouin zone occurs below the Néel temperature. There is a marked effect of the thermal fluctuation of the antiferromagnetically ordered localized spins on the conduction electron at the energies near the top (bottom) of the lower- (higher-) energy subband.     

Modeling of thermal conductivity of nanofluids by modifying Maxwell’s equation using cell model approach

Nanofluid is an innovative heat transfer fluid with superior potential for enhancing the heat transfer performance of conventional fluids. Though many attempts have been made to investigate the abnormal high thermal conductivity of nanofluids, the existing models cannot precisely predict the same. An attempt has been made to develop a model for predicting the thermal conductivity of different types of nanofluids. The model presented here is derived based on the fact that thermal conductivity of nanofluids depends on thermal conductivity of particle and fluid as well as micro-convective heat transfer due to Brownian motion of nanoparticles. Novelty of the article lies in giving a unique equation which predicts thermal conductivity of nanofluids for different concentrations and particle sizes which also correctly predicts the trends observed in experimental data over a wide range of particle sizes, temperatures, and particle concentrations.     

Modeling the crystallization of a Ti–Al nanoparticle by the molecular dynamics method

Crystallization of the Ti–Al intermetallide in the process of cooling from a melt at a constant volume has been simulated numerically using the molecular dynamics method.     

Identification of the Jiles–Atherton model parameters using random and deterministic searches

The five parameters of the Jiles–Atherton (J–A) model are identified using a simple program based on the Matlab platform which identifies the J–A parameters automatically from experimental B–H hysteresis curves of magnetic cores. This computational tool is based on adaptive adjustment of the J–A model parameters and conjugates its parametric non-linear coupled differential equations with techniques of simulated annealing.     

Analysis of the crystal lattice instability for cage–cluster systems using the superatom model

We have investigated the lattice dynamics for a number of rare-earth hexaborides based on the superatom model within which the boron octahedron is substituted by one superatom with a mass equal to the mass of six boron atoms. Phenomenological models have been constructed for the acoustic and lowenergy optical phonon modes in RB₆ (R = La, Gd, Tb, Dy) compounds. Using DyB₆ as an example, we have studied the anomalous softening of longitudinal acoustic phonons in several crystallographic directions, an effect that is also typical of GdB₆ and TbB₆. The softening of the acoustic branches is shown to be achieved through the introduction of negative interatomic force constants between rare-earth ions. We discuss the structural instability of hexaborides based on 4f elements, the role of valence instability in the lattice dynamics, and the influence of the number of f electrons on the degree of softening of phonon modes.     

Precise study of the Z/γ* boson transverse momentum distribution in pp collisions using a novel technique

Using 7.3 fb?1 of pp collisions collected by the D0 detector at the Fermilab Tevatron, we measure the distribution of the variable φ(η)*, which probes the same physical effects as the Z/γ* boson transverse momentum, but is less susceptible to the effects of experimental resolution and efficiency. A QCD prediction is found to describe the general features of the φ(η)* distribution, but is unable to describe its detailed shape or dependence on boson rapidity. A prediction that includes a broadening of transverse momentum for small values of the parton momentum fraction is strongly disfavored.     

Thermodynamic properties of gold–water nanofluids using molecular dynamics

Conflicts and discrepancies around nanoparticle (NP) size effect on the optical properties of metal NPs of sizes below the mean free path of electron can be traced to the internal damping effect of the hybrid resonance of the inner band (IB) and the conduction band (CB) electrons of the noble metals. We present a scheme to show how alternative mathematical formulation of the physics of interaction between the CB and the IB electrons of NP sizes <50?nm justifies this and resolves the conflicts. While a number of controversies exist between classical and quantum theories over the phenomenological factors to attribute to the NP size effect on the absorption bandwidth, this article shows that the bandwidth behavior can be well predicted from a different treatment of the IB damping effect, without invoking any of the controversial phenomenological factors. It finds that the IB damping effect is mainly frequency dependent and only partly size dependent and shows how its influence on the surface plasmon resonance can be modeled to show the influence of NP size on the absorption properties. Through the model, it is revealed that strong coupling of IB and CB electrons drastically alters the absorption spectra, splitting it into distinctive dipole and quadrupole modes and even introduce a behavioral switch. It finds a strong overlap between the IB and the CB absorptions for Au and Cu but not Ag, which is sensitive to the NP environment. The CB modes shift with the changing refractive index of the medium in a way that can allow their independent excitation, free of influence of the IB electrons. Through a hybrid of parameters, the model further finds that metal NP sizes can be established not only by their spectral absorption peak locations but also from a proper correlation of the peak location and the bandwidth (FWHM).     

A quark model of the meson fragmentation region in πp collisions

A model is explored in which the fragmentation region is populated by the hadronization of a string which stretches from a fast forward quark to a quark in the backward hemisphere of the p collision. This model is a part of more complicated models which have been studied elsewhere. It successfully fits observed inclusive production of ⁰-mesons, ⁰-mesons and -mesons, and agrees with the result that their production in p collisions is harder than in electron-position annihilation if: (a) the forward quark has an initial momentum which is at least 0·9 of that of the ⁰-mesons (b) gluon radiation is weaker than in electron-positron annihilation.     

Control of the patterns by using time-delayed feedback near the codimension-three Turing–Hopf–Wave bifurcations

Control of the spatiotemporal patterns near the codimension-three Turing–Hopf–Wave bifurcations is studied by using time-delayed feedback in a three-variable Brusselator model. Linear stability analysis of the system shows that the competition among the Turing-, Hopf- and Wave-modes, the wavenumber, and the oscillation frequency of patterns can be controlled by changing the feedback parameters. The role of the feedback intensity Pu played on controlling the pattern competition is equivalent to that of Pw, but opposite to that of Pv. The role of the feedback intensity Pu played on controlling the wavenumber and oscillation frequency of patterns is equivalent to that of Pv, but opposite to that of Pw. When the intensities of feedback are applied equally, changing the delayed time could not alter the competition among these modes, however, it can control the oscillation frequency of patterns. The analytical results are verified by two-dimensional （2D） numerical simulations.     

Effect of water–methanol content on the structure of Nafion in the sandwich model and solvent dynamics in nano-channels; a molecular dynamics study

Continuing an ongoing study, molecular dynamics (MD) simulations were performed to investigate the effects of methanol concentration on Nafion morphology, such as the size of solvent cluster, solvent location, and polymer structure via the sandwich model. Our survey shows that high methanol concentrations resulted in increment of solvent cluster size in Nafion membrane. The sulfonic acid clusters also befall much in order as subsequent layers of such ionic clusters are formed. The number of neighbouring hydronium ions around a sulfur atom is independent of methanol concentration, but the first shell of hydronium and water around sulfonic acid clusters is broader. Although methanol would prefer to interact with water molecules rather than sulfonic acid groups, gathering of methanol molecules via hydrophobic self-aggregation is preferred. Methanol is located closer to the hydrophobic part of the polymer than water, while water is located closer to the hydrophilic part of the polymer. It was found that methanol distributes specifically more than water in nano-channels. Investigation of solvent dynamics in nano-channels shows that diffusion coefficients (D) of water, methanol, and hydronium decrease with increasing methanol concentration and they may be ordered as follows: D _Water?>?D _Methanol?>?D _Hydronium (D _Water?≈?1.6–2.0D _Methanol and D _Methanol?≈?2.1–3.0D _Hydronium).     

Pressure coefficients of the photoluminescence of the II–VI semiconducting quantum dots grown by molecular beam epitaxy

Luminescence properties of CdTe and CdSe quantum dots have been studied under high hydrostatic pressure. The luminescence pressure coefficients of the II–VI quantum dots appear to be very similar to the pressure coefficients of the band-gap of bulk CdTe and CdSe, respectively. In contrary to that, the luminescence pressure coefficients of the III–V quantum dots are significantly lower than pressure coefficients of energy gaps of the appropriate dot materials. The discrepancy can be explained by the theoretical model, which takes into account effects of strain on pressure coefficients in thin strained layers. The experimentally observed pressure-induced quenching of the QDs luminescence is attributed to the “zinc-blende–cinnabar” phase transition in CdTe QDs and to the “zinc-blende–rock-salt” phase transition in CdSe QDs.     

Surface state control of III–V semiconductors using molecular modification

An attempt to control surface electronics of III–V semiconductor using wet chemical processes has been performed. Here, we report results on the use of self-assembled monolayers (SAMs) of organic molecules on (0 0 1) GaAs surface. Octadecanethiol (ODT) and benzenethiol (BT) have been the choice in the present study.GaAs wafers were modified by thiol molecules on the flat surface after the native oxide layers are removed by chemical etching under optimized conditions. The change in the electronic properties was measured in terms of transport properties via the SAM layer by conductive probe atomic force microscopy. The current–voltage characteristics thus obtained show that ODT functions as a tunnel barrier while BT is conductive due to the presence of π-electrons. As a result, we can control the electronic states of GaAs–molecule interface for realizing novel device structures by the selection of functional molecules.     

Thermodynamic properties of gold–water nanolayer mixtures using molecular dynamics

The physical behavior of a fluid in contact with solid layers is still not fully understood. The present work focuses on the study and understanding of thermodynamic and structural properties of gold–water nanolayer mixtures using molecular dynamics simulations. Two different systems are considered, where approximately 1,700 water molecules are confined between gold nanolayers with separations of 7.4 and 6.2 nm, respectively. Novelties of the present work are in the use of accurate force fields for modeling the inter- and intra-molecular interactions of the components, and providing comprehensive thermodynamic properties of the mixtures. The results are validated by examination of the pure fluid and pure solid properties. Results indicate that the thermodynamics of the system does not behave as an ideal mixture. The structure of the pure fluid is also analyzed and compared against the structure of the confined fluid in the mixture. Anisotropicity is observed in the fluid structure close to the surface of the nanolayer. Higher ordering and higher flux are detected in the fluid molecules close to the fluid–solid interface. Unusual thermodynamic behavior, anisotropicity, liquid layering, and higher interfacial fluid flux could be just some of the factors leading to the enhanced energy transport observed in mixtures involving at least one nanoscale component, such as nanofluids.     

Energy of the Kerr–Newman-AdS black hole by using approximate Lie symmetries

Using Lie approximate symmetry methods for differential equations second-order approximate symmetries of the geodesic equations for the Kerr–Newman-AdS (KN-AdS) spacetime are investigated. For this purpose the KN-AdS metric is considered as a second perturbation of the AdS metric. A rescaling of the arc length parameter for consistency of the trivial second-order approximate symmetries of the geodesic equations indicates that the energy in the KN-AdS spacetime has to be rescaled. There is an extra contribution to the energy of the KN-AdS spacetime due to the cosmological constant. This energy expression is compared with that for the Kerr–Newman (KN) spacetime.