Line-integral representations for extended displacements, stresses,and interaction energy of arbitrary dislocation loops in transversely isotropic magneto-electro-elastic bimaterials

In addition to the hexagonal crystals of class 6 mm, many piezoelectric materials （e.g., BaTiO3）, piezomagnetic materials （e.g., CoFe2O4）, and multiferroic com-posite materials （e.g., BaTiO3-CoFe2O4 composites） also exhibit symmetry of transverse isotropy after poling, with the isotropic plane perpendicular to the poling direction. In this paper, simple and elegant line-integral expressions are derived for extended displace-ments, extended stresses, self-energy, and interaction energy of arbitrarily shaped, three-dimensional （3D） dislocation loops with a constant extended Burgers vector in trans-versely isotropic magneto-electro-elastic （MEE） bimaterials （i.e., joined half-spaces）. The derived solutions can also be simply reduced to those expressions for piezoelectric, piezo-magnetic, or purely elastic materials. Several numerical examples are given to show both the multi-field coupling effect and the interface/surface effect in transversely isotropic MEE materials.

Interaction energy of interface dislocation loops in piezoelectric bi-crystals

Interface dislocations may dramatically change the electric properties, such as polarization, of the piezoelectric crystals. In this paper, we study the linear interactions of two interface dislocation loops with arbitrary shape in generally anisotropic piezoelectric bi-crystals. A simple formula for calculating the interaction energy of the interface dislocation loops is derived and given by a double line integral along two closed dislocation curves. Particularly, interactions between two straight segments of the interface dislocations are solved analytically, which can be applied to approximate any curved loop so that an analytical solution can be also achieved. Numerical results show the influence of the bi-crystal interface as well as the material orientation on the interaction of interface dislocation loops.

Interaction between Low Energy ions and the Complicated Organism

Low energy ions exist widely in natural world, but people pay a little attention on. the interaction between low energy ions and matter, it is even more out of the question of studying on the relation of low energy ions and the complicated organism. The discovery of bioeffect induced by ion implantation has, however, opened a new branch in the field of ion beam application in life sciences. This paper reports recent advances in research on the role of low energy ions in Chemical synthesis of the biomolecules and application in genetic modification.

Effects of electron–optical phonon interactions on the polaron energy in a wurtzite ZnO/Mg_xZn_(1-x)O quantum well

We investigated the properties of polarons in a wurtzite ZnO/MgxZn1-xO quantum well by adopting a modified Lee–Low–Pines variational method, giving the ground state energy, transition energy, and phonon contributions from various optical-phonon modes to the ground state energy as functions of the well width and Mg composition. In our calculations, we considered the effects of confined optical phonon modes, interface-optical phonon modes, and half-space phonon modes, as well as the anisotropy of the electron effective band mass, phonon frequency, and dielectric constant. Our numerical results indicate that the electron–optical phonon interactions importantly affect the polaronic energies in the ZnO/MgxZn1-xO quantum well. The electron–optical phonon interactions decrease the polaron energies. For quantum wells with narrower wells, the interface optical phonon and half-space phonon modes contribute more to the polaronic energies than the confined phonon modes. However, for wider quantum wells, the total contribution to the polaronic energy mainly comes from the confined modes. The contributions of the various phonon modes to the transition energy change differently with increasing well width. The contribution of the half-space phonons decreases slowly as the QW width increases, whereas the contributions of the confined and interface phonons reach a maximum at d ≈ 5.0 nm and then decrease slowly. However,the total contribution of phonon modes to the transition energy is negative and increases gradually with the QW width of d.As the composition x increases, the total contribution of phonons to the ground state energies increases slowly, but the total contributions of phonons to the transition energies decrease gradually. We analyze the physical reasons for these behaviors in detail.

Free energy calculation of single molecular interaction using Jarzynski's identity method:the case of HIV-1 protease inhibitor system

Jarzynski＇ identity （JI） method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molec- ular dynamics （SMD） simulations to dissociate the protease of human immunodeficiency type I virus （HIV-1 protease） and its inhibitors. We showed that because of intrinsic com- plexity of the ligand-receptor system, the energy barrier pre- dicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results sug- gested that the JI method is more appropriate for reconstruct- ing free energy landscape using the data taken from experi- ments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distri- bution in SMD simulations.

Strong Interaction Effect on Jet Energy Loss with Detailed Balance

The strong force effect on gluon distribution of quark-gluon plasma and its influence on jet energy loss with detailed balance are studied. We solve the possibility equation and obtain the value of non-extensive parameter q. In the presence of strong interaction, more gluons stay at low-energy state than the free gluon case. The strong interaction effect is found to be important for jet energy loss with detailed balance at intermediate jet energy. The energy gain via absorption increases with the strong interaction. This will affect the nuclear modification factor RAA and the parameter of q at intermediate jet energy.

Examination of Potential Energy Curves of CFCl by Multi-reference Configuration Interaction Method

We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.

Calculation of Particle Decay Times in the Standard Model

We present here a two-step method of classification and calculation for decay rates in the Standard Model. The first step is a phenomenological classification method, which is an extended and improved schematic experimental formula for decay width originally introduced by Chang. This schematic formula separates decays into seven classes. Furthermore, from it is derived a process-specific interaction energy mX. The second step is a numerical calculation method, which calculates this interaction energy mX numerically by minimization of action from the Lagrangian of the process, from which follows the decay width via the phenomenological formula. The Lagrangian is based on an extension of the Standard Model, the extended SU(4)-preon-model. A comparison of numerically calculated and observed decay widths for a large selection of decays shows a good agreement.

Simulation of the interaction of methane,carbon dioxide and coal

Gas adsorption has an important influence on gas flow in a coal body.Research on the characteristics of coal and gas adsorption is the theoretical basis for studying gas flow in coal.In this paper,the interaction between methane,carbon dioxide and surface molecules of anthracite was simulated using the quantum chemistry method.Adsorption energy and adsorption configurations of different quantities of gas molecules absorbed on the coal surface were calculated.The results show that adsorption between coal and the two kinds of gas molecules is a physical adsorption process and there is an optimal configuration.Gas molecules are more easily adsorbed in the hydroxyl-containing side chain,while it is difficult for them to be adsorbed at the position of the benzene ring.Besides,carbon dioxide molecules are more readily adsorbed on the coal surface than methane molecules.The findings have an important significance in revealing the nature of gas adsorption in coal.

Stackelberg Game for Wireless Powered and Backscattering Enabled Sensor Networks

This paper investigates a wireless powered and backscattering enabled sensor network based on the non-linear energy harvesting model, where the power beacon(PB) delivers energy signals to wireless sensors to enable their passive backscattering and active transmission to the access point(AP). We propose an efficient time scheduling scheme for network performance enhancement, based on which each sensor can always harvest energy from the PB over the entire block except its time slots allocated for passive and active information delivery. Considering the PB and wireless sensors are from two selfish service providers, we use the Stackelberg game to model the energy interaction among them. To address the non-convexity of the leader-level problem, we propose to decompose the original problem into two subproblems and solve them iteratively in an alternating manner. Specifically, the successive convex approximation, semi-definite relaxation(SDR) and variable substitution techniques are applied to find a nearoptimal solution. To evaluate the performance loss caused by the interaction between two providers, we further investigate the social welfare maximization problem. Numerical results demonstrate that compared to the benchmark schemes, the proposed scheme can achieve up to 35.4% and 38.7% utility gain for the leader and the follower, respectively.

Magnetic interaction in the metamaterial/magnet system

The stability of the magnetic dipole and the metamaterial with negative permeability are investigated. Analytical expressions of the interaction force and stiffness of the magnetic line and metamaterial with negative permeability are derived. The repulsive force between the magnetic line and the metamaterial exceeds the value of the maximum force in the magnet-superconductor system.

Theoretical Studies on the Intermonomer Interaction of F^(-)·(H_(2)O)_(n)(n=1,2)

Five optimized geometries of F-?(H2O)n (n = 1, 2) were obtained with ab initio calculation at the B3LYP/6-311++G** level. The accurate intermonomer interaction energy was calculated using the MP2 electron correlation correction as well as the basis set superposition error correction by the Boys-Bernardi “counterpoise” protocol. Natural bond orbital (NBO) theory was applied to quantify the relative strength of these interactions and account for their effects on the stability, structural and vibrational parameters of Fˉ?(H2O)n (n = 1, 2). It is shown that the charge transferring from the lone pair of F-1 to the σ?OH(…F) antibonding orbital is important. The results indicate the occupancy of σ?OH(…F) is increased (denoted ?σ?OH(…F)) and the σOH(…F) bond is leng- thened (denoted ?ROH(…F)), leading to the red-shift and the red-shift values have linear correlation with both ?σ?OH(…F) and ?ROH(…F).

Analysis of structural behavior during collision event accounting for bow and side structure interaction

The main goal of this study was to investigate the effects of selected ship collision parameter values on the characteristics of the absorbed energy in several ship collision scenarios. Non-linear simulations were performed using a finite element method （FEM） to obtain virtual experiment data. In the present research, the size of the side damage from a collision phenomenon were measured and used to verify the numerical configuration together with the calculation results using an empirical equation. Parameters in the external dynamics of a ship collision such as the location of the contact point and velocity of the striking ship were taken into consideration. The internal energy and deformation size on the side structure were discussed further in a comparative study. The effects of the selected parameters on several structural behaviors, namely energy, force, and damage extent were also observed and evaluated in this section. Stiffener on side hull was found to contribute significantly into resistance capability of the target ship against penetration of the striking bow. Remarkable force during penetration was observed to occur when inner shell was crushed as certain velocity was applied in the striking bow.

Effect of Electron Correlation and Breit Interaction on Energies, Oscillator Strengths, and Transition Rates for Low-Lying States of Helium

The transition energies, E1 transitional oscillator strengths of the spin-allowed as well as the spin-forbidden and the corresponding transition rates, and complete M1, E2, M2 forbidden transition rates for 1s^(2), 1s2s, and 1s2p states of He I, are investigated using the multi-configuration Dirac–Hartree–Fock method. In the subsequent relativistic configuration interaction computations, the Breit interaction and the QED effect are considered as perturbation, separately. Our transition energies, oscillator strengths, and transition rates are in good agreement with the experimental and other theoretical results. As a result, the QED effect is not important for helium atoms, however, the effect of the Breit interaction plays a significant role in the transition energies, the oscillator strengths and transition rates.

Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide

The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multi-reference configuration interaction wavefunctions.The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations.The spectroscopic constants,dissociation energies,ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained,and a good agreement between the present work and existing experiments is found.No theoretical evidence is found for the adiabatically stable CSq＋（q〉2） ions according to the present ab initio calculations.The calculated values for 1st-6th ionization energies are 11.25,32.66,64.82,106.25,159.75,and 224.64 eV,respectively.The kinetic energy release data of fragments are provided by the present work for further experimental comparisons.

Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction between donor and acceptor

Influence of intramolecular π-π interaction on the luminescent properties of thermally activated delayed fluorescence（TADF） molecule（3, 5-bis（3,6-di-tert-butyl-9 H-carbazol-9-yl）-phenyl）（pyridin-4-yl） methanone（DTCBPY） is theoretically studied by using the density functional theory（DFT） and time-dependent density functional theory（TD-DFT）.Four conformations（named as A, B, C, and D） of the DTCBPY can be found by relax scanning, and the configuration C corresponds to the luminescent molecule detected experimentally. Besides, we calculate the proportion of each conformation by Boltzmann distribution, high configuration ratios（44% and 52%） can be found for C and D. Moreover, C and D are found to exist with an intramolecular π-π interaction between one donor and the acceptor; the intramolecular interaction brings a smaller Huang-Rhys factor and reduced reorganization energy. Our work presents a rational explanation for the experimental results and demonstrates the importance of the intramolecular π-π interaction to the photophysical properties of TADF molecules.

Potential energy curve study on the ^3Π electronic states of GaX （X=F, Cl, and Br） molecules

The potential energy curves （PECs） of the 3Π states of GaX （X=F, Cl, and Br） molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions （APEFs） using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.

Molecular Dynamics Simulation of Interface Properties between Water-Based Inorganic Zinc Silicate Coating Modified by Organosilicone and Iron Substrate

The interface properties of Fe(101)/zinc silicate modified by organo-siloxane(KH-570)was studied by using the method of molecular dynamics simulation.By calculating the temperature and energy fluctuation of equilibrium state,equilibrium concentration distribution,MSD of layer and different groups,and interaction energy of two interface models,the influencing mechanism on the interface properties of adding organosiloxane into coating system was studied at the atomic scale.It shows that the temperature and energy of interface oscillated in a small range and it was exited in a state of dynamic equilibrium within the initial simulation stage(t<20 ps).It can be seen from the multiple peak states of concentration distribution that the iron substrate,organo-siloxane and zinc silicate are distributed in the form of a concentration gradient in the real environment.The rapid diffusion of free zinc powder in zinc silicate coating was the essential reason that affected the comprehensive properties of coating.The interface thickness decreased from 7.45 to 6.82Å,the MSD of free zinc powder was effectively reduced,and the interfacial energy was increased from 104.667 to 347.158 kcal/mol after being modified by organo-siloxane.

CO_(2) gas stripped off membranous residual oil from pore surfaces: Effects of temperature, pressure and wettability

The threshold values of CO_(2) gas stripped off membranous residual oil from the pore walls are not clear under different temperatures, pressures and wettability conditions. The extent to which temperature, pressure and wettability influence CO_(2) flooding for enhancing the recovery of residual oil in membranous formations also remains uncertain. Therefore, further quantitative characterization is entailed. In this study, the molecular dynamics method was employed to explore CO_(2) flooding under different temperatures, pressures and wettability conditions, aiming to enhance the production of membranous residual oil. The results reveal that the interaction energy between CO_(2), decane molecules and pore walls exhibits a decrease with increasing temperature and an increase with increasing pressure, respectively, in distinct wettability scenarios. When the temperature was at or below 363 K and the pressure was not lower than 40 MPa, CO_(2) gas could detach the membranous residual oil from the pore walls in the water-wet systems. When the temperature was equal to 363 K and the pressure remained under 40 MPa, or the temperature surpassed 363 K, CO_(2) gas failed to detach the membranous residual oil from the pore walls in the water-wet systems. For the mixed-wet and oil-wet systems, CO_(2) molecules could not detach the membranous residual oil from the pore walls. The hierarchy of influence regarding temperature, pressure and wettability on the competitive adsorption capacity of CO_(2) and decane molecules on the pore walls emerged as follows: wettability > temperature > pressure. The findings of this study offer valuable insights into the application of CO_(2) gas flooding for the exploitation of membranous residual oil on pore walls.

Interaction among fractures and stress field computation of fracture systems

The interaction problem among fractures under the action of compressional stress is studied in this paper by using the finite element method and boundary element method respectively.The mechanical criteria which differentiate between the independent fractures and fracture systems and their computation methods are presented in this paper.The proportional conditions between length and spacing of fractures that exist interaction for several kinds of fracture groups of different geometric arrangement are given.The effect of interaction among fractures on the displacement field,stress field and strain energy distribution are computed.The relations between the fracture system of conjugate array and conjugate earthquakes are also discussed in this paper.