Theoretical study of the phonon–phonon scattering mechanism and the thermal conductive coefficients for energetic material

Abstract

The elastic constants and force constants of an energetic material named as 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) are calculated by first-principles method under the GGA+vdW functional. Based on them, a physical picture to describe the phonon–phonon scattering mechanism is obtained, and a method to evaluate the thermal conductive tensor is developed. The resulting thermal conductivities are in agreement with the available experiments. We find that 20 vibrational modes play important roles in determining the heat exchange process of TATB. The vibrational direction, symmetry, displacement field and the detailed information of the key vibrational modes are obtained.     

Theoretical study of the effect of temperature differential and ionizing radiation on the current–voltage characteristics of HEM transistors

Requirements to the modeling of the effects of temperature differential and ionizing radiation on the current–voltage characteristics of high electron mobility transistors (HEMTs) were formulated. The results of modeling of the effects of temperature differential on the current–voltage characteristics of HEMTs were described. The results of analysis of the effects of ionizing radiation on the current–voltage characteristics of HEMTs were given. The results of modeling of the effects of ionizing radiation on the current–voltage characteristics of HEMTs were presented.     

Theoretical analysis on phase behaviour of a liquid crystalline material – effect of molecular motions

Molecular structure, and phase behaviour of 2-Cyano-N-[4-(4-n-pentyloxybenzoyloxy)-benzylidene] aniline (CPBBA) has been reported with respect to translational and orientational motions. The atomic net charge and dipole moment components at each atomic centre have been evaluated using the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh–Schrodinger perturbation theory along with multicentered–multipole expansion method has been employed to evaluate the long-range intermolecular interactions, while a ‘6-exp’ potential function has been assumed for short-range interactions. The interaction energy values obtained through these computations have been used as input to calculate the configurational probability at room temperature (300 K), and nematic–isotropic transition temperature (396.5 K). On the basis of stacking, in-plane, and terminal interaction energy calculations, all possible geometrical arrangements between the molecular pairs have been considered. Molecular arrangements inside a bulk of materials have been discussed in terms of their relative order. Further, translational rigidity parameter has been estimated as a function of temperature to understand the phase behaviour of the compound. The present model is helpful to understand the effect of molecular motions on ordering, and phase behaviour of the mesogenic compounds.     

Theoretical study of the stereodynamics of the He＋HD^＋ reaction

This paper investigates the stereodynamics of the reaction He+HD+ by the quasi-classical trajectory(QCT) method using the most accurate AQUILANTI surface [Aquilanti et al 2000 Mol.Phys.98 1835].The distribution P(φr) of dihedral angle and the distribution P(θr) of angle between k and j have been presented at three different collision energies.Four generalized polarization-dependent differential cross-sections(2π/σ)(dσ00/dωt),(2π/σ)(dσ20/dωt),(2π/σ)(dσ22+/dωt),(2π/σ)(dσ21 /dωt) are also calculated.Some interesting results are obtained from the comparison of the stereodynamics of the title reaction at different collision energies.     

Theoretical study of thermal properties for SiGe system

Using our presented treatment with the volume effect on the force constants of the pure constituent, we study the thermal properties of Si-Ge solid solution from first principle in the electronic theory of solids. The specific heat at constant volume of Si_1−xGe_x solid solution is monotonous function of the concentration x and is approximately given by the linear interpolation of atomic fraction. The Grüneisen constant and the thermal expansion coefficient of Si_1−xGe_x system have the characteristic concentration dependence. The almost constant value at high temperatures and the negative minimum at low temperature of the Grüneisen constant are not monotonous as function of x, and show a maximum near x = 0.7 and a minimum near x = 0.2, respectively. Then, the linear thermal expansion coefficient at low and high temperatures deviate largely from the linear interpolation of the atomic fraction.     

On the efficiency of bile salt for stable suspension and isolation of single-walled carbon nanotubes—spectroscopic and microscopic investigations

In this contribution we present a systematic study on the dispersion of SWCNTs in a water-based solution of biocompatible detergent: sodium deoxycholate (DOC). By avoiding harsh chemical conditions, which are known to damage nanotubes structure, a stable SWCNTs suspension was created. Long term stirring of the solution led to preparation of a stable transparent solution, containing well-dispersed isolated SWCNTs. The as-prepared dispersion remained stable and clear for two months. Optical absorption spectroscopy was employed to measure SWCNTs suspension stability. Nanotube aggregation was evaluated through the tangential mode (G mode) present in the Raman spectrum. High-resolution transmission electron microscopy was employed to observe the mechanism of debundling process.     

Theoretical study of the aqueous medium effect on the reaction CO2+ OH− ⇄ HCO−3

A method for the theoretical study of chemical reaction mechanisms in aqueous solutions has been developed. Approximate reaction pathways are determined with the aid of a model Hamiltonian in which medium is described by a set of Langevin point dipoles. Solvation of stationary points on the potential energy surface so obtained is performed by a more exact calculation of the medium contribution using the method of minimization of the solvation shell potential energy. Usefulness of our approach is exemplified by the calculation of the reaction CO₂ + OH⁻ ⇄ HCO⁻₃. Method MIND0/13 has been employed in constructing the model Hamiltonian. A good agreement with experiment has been achieved.     

Theoretical study of spectral parameters for the γ and β band systems of NO for atmosphere and high temperature

Highly correlated ab initio calculations were performed for accurate determination of γ (A²Σ⁺-X²П) and β (B²П-X²П) band systems of NO molecule. Highly accurate multi-reference configuration interaction approach was used to investigate the potential energy curves (PECs) and transition dipole moment curves. We correctly and fully described their diffuse wave functions by the obvious balance between the valence and Rydberg character of the X²П, A²Σ⁺, B²П, C²П and D²Σ⁺ states. The PECs of the three states (X²П, A²Σ⁺ and B²П) by using the aug-cc-pV5Z (aV5Z) basis set for N and O atoms agreed well with the Rydberg–Klein–Rees potential. Moreover, the Einstein A coefficients were calculated to predict the lifetimes, where the vibrational bands included v′ = 0–8, v″ = 0–29 for γ system and v′ = 0–11, v″ = 0–31 for β system. The spectral line intensities of the γ and β systems for atmosphere and high temperature were provided.     

Ultrashort-pulse laser irradiation of metal films: the effect of a double-peak laser pulse

The optical properties of blue-violet InGaN light-emitting diodes under normal and reversed polarizations are numerically studied. The best light-emitting performance under normal and reversed polarization is obtained in a single quantum-well structure and double quantum-well structure, respectively. The key factors responsible for these phenomena are presumably the carrier concentration distribution and the amount of carriers in quantum wells. The turn-on voltage of light-emitting diodes under reversed polarization is lower than that of light-emitting diodes under normal polarization, due mainly to lower potential heights for electrons and holes in the active region.     

Theoretical study of the trapping efficiency of an optical tweezers array system

Optical tweezers have been a valuable research tool since their invention in the 1980s. One of the most important developments in optical tweezers in recent years is the creation of two-dimensional arrays of optical traps. In this paper, a method based on interference is discussed to form gradient laser fields, which may cause the spatial modulation of particle concentration. The parameters related to the optical tweezers array are discussed in detail and simulated by the Matlab software to show the influence of important parameters on the distribution of particle concentration. The spatial redistribution of particles in a laser interference field can also be predicted according to the theoretical analysis.     

The effect of TiO<Subscript>2</Subscript> coating on the electrochemical performance of ZnO nanorod as the anode material for lithium-ion battery

ZnO nanorods were coated with TiO₂ thin film using the atomic layer deposition (ALD) process. X-ray diffraction, scanning electron microscopy, and transmission electron microscopy were used to characterize the crystal structure and surface morphology of the coated composites. Results of galvanostatic charge and discharge tests and cyclic voltammograms suggest that lithium ions can reversibly intercalate into and deintercalate from TiO₂-coated ZnO nanorods, and that stable cycling behavior in an ethylene carbonate-based electrolyte can be achieved. The TiO₂ coating is believed to reduce the degree of reaction electrodes have with the electrolyte during the charge–discharge process since the inactive coating layer prevents the electrode from having direct contact with the electrolyte. Furthermore, the one-dimensional nanorods provide a relatively higher surface area than those of their bulk form or thin film, which allows a much greater portion of atoms on the surface to undergo the electrochemical reaction. The electrochemical study indicates that the TiO₂-coated ZnO nanorod arrays might be a candidate for the anode material in Li-ion batteries.     

Geometric Phases for Wave Packets of the Landau Problem

The Landau problem of a charged particle in a plane with a uniform perpendicular magnetic field is analysed in two oscillator modes. The coherent states for the problem have been found out using a general definition of displaced states. The time evolution and the associated nonadiabatic geometric phase for both initially displaced and non-displaced wave packets have been studied. The path integral is derived in a simple way through the calculation of Gaussian integrals via the concept of coherent state wavefunctions.     

Matrix Representation of the Stationary Measure for the Multispecies TASEP

In this work we construct the stationary measure of the N species totally asymmetric simple exclusion process in a matrix product formulation. We make the connection between the matrix product formulation and the queueing theory picture of Ferrari and Martin. In particular, in the standard representation, the matrices act on the space of queue lengths. For N>2 the matrices in fact become tensor products of elements of quadratic algebras. This enables us to give a purely algebraic proof of the stationary measure which we present for N=3.     

Precursors in two-phase detonation: An elementary model for the channel effect

The paper is concerned with the channel effect: detonation-propelled shocks occurring in tubular charges. It is shown that some salient aspects of the phenomenon may be successfully reproduced within a simple one-dimensional model assuming the gas–solid system to be isothermal and the volume fraction of the solid phase to be small. Two modes of the channel effect, dependent on the level of the ignition pressure, are identified. Although the emerging detonations appear to be of the Chapman–Jouguet (CJ) type, their velocities are controlled by the system’s gasification kinetics rather than its thermodynamics. The structure of the emerging CJ detonation differs from that of conventional ZND detonation. There is no shock attached to the reaction zone. The precursor shock is the only shock in the event.     

Theoretical and experimental study of the intensity distribution in biological tissues

Based on the diffusion approximate theory （DA）, a theoretical model about the distribution of the intensity of a narrow collimation beam illuminating on a semi-lnfinite biological tissue is developed. In order to verify the correctness of the model, a novel method of measuring the distributions of the intensity of light in Intralipid-10% suspension at 650 nm is presented and ts of the distributions of the distance-dependent intensity of scattering light in different directions are made. The investigations show that the results from our diffusion model are in good agreement with the experimental results beyond and in the areas around the light source, and the distance-dependent intensity in the incident direction attenuates approximately in the exponential form. Furthermore, our theoretic results indicate the anisotropic characteristics of the intensity in different directions of scattering light inside the biological tissue.     

Theoretical study of the intensity of chemically induce dynamic electron polarization of radical-triplet pairs

Considering the interaction between encited triplet molecule and cloublet radical,based on the second-order perturbation theroy and the motion equation of density matrix,the polarzation intersity of RTPM were theoretically calculated with the overpopulated doublet spin states and quartet spin states of radical0triplet paris as initial conditions the radical result from the zero-field-splitting(zfs)and the multiplet A/E and E/A polarization result from hyperfine (hf) interactions of the triplet molcule,The hyperfine ralated A A/E or E E/A CIDEP on the radical were the overpopulation of the net abscrptive or emissive polarization and multiple A/E or E/A polarization.     

Theoretical study on optoelectronic properties of fluorene derivatives with pyrene-functional groups: effect of the heteroatoms and pyrene’ substituting position

The geometries and photoelectric properties of pyrene-functional fluorene derivatives are investigated by detailed quantum-chemical methods, including density functional theory (DFT), time-dependent density functional theory (TD-DFT) and polarizable continuum model (PCM). The effects of the following factors on the properties were systemically analyzed: (1) the substituting position of the pyrene groups on the central fluorene; (2) the substitution of the central C by the heteroatoms; (3) the introduction of phenyl at the central C position. The rigid pyrene groups play a dominant role in determining their frontier molecular orbitals and reducing the reorganization energies. In these studied molecules, due to its large ⊿E_ST (the splitting between the lowest singlet and triplet excitation energies) and excellent and balanceable charge transport properties, DPF-2 should be a promising emission layer material. The host–guest systems composed of these emitters and rubrene are suitable for emission layer materials of white organic light-emitting devices.     

A multidisciplinary approach for the conservation of a building of the seventeenth century

A long-term multidisciplinary conservation study is actually in progress inside the Villa della Regina, a prestigious Savoy residence built in the seventeenth century and recently restored. The walls of some rooms of the Villa are decorated with precious tin–mercury mirrors, that are baked with a reflective coating constituted of a tin–mercury compound surrounded by liquid mercury. The reflective layer is very soft, thus any restoration is difficult to be performed and can lead to a complete destruction of the artifact. Amalgam corrosion is a very slow process and, although there is no way to prevent the oxidation of the reflective layer, the conservation state of the artifacts may be improved by keeping them in a controlled environment. For this reason, a monitoring system has been designed and installed that is based on a wireless network of extremely compact sensors, for temperature and relative humidity measurements. The sensors have been specifically designed to satisfy the requirements for use in cultural heritage field and the system allows one to automatically collect the data that can be analyzed with the final aim to establish a correlation between the environmental conditions and the conservation state of the artifacts. A restoration has been carried out by producing in situ an amalgam inlay on the corroded area to slow down the release of liquid mercury in order to avoid also possible unsafe conditions for staff and visitors. In addition, a sensor has been developed which is based on a prototypical plastic optical fiber for the detection of low concentration Hg vapors to ensure the safe conditions in the Villa rooms. The sensor is being tested in laboratory.