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.

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.

Molecular insights into oil detachment from hydrophobic quartz surfaces in clay-hosted nanopores during steam-surfactant co-injection

Thermal recovery techniques for producing oil sands have substantial environmental impacts.Surfactants can efficiently improve thermal bitumen recovery and reduce the required amount of steam.Such a technique requires solid knowledge about the interaction mechanism between surfactants,bitumen,water,and rock at the nanoscale level.In particular,oil sands ores have extremely complex mineralogy as they contain many clay minerals(montmorillonite,illite,kaolinite).In this study,molecular dynamics simulation is carried out to elucidate the unclear mechanisms of clay minerals contributing to the bitumen recovery under a steam-anionic surfactant co-injection process.We found that the clay content significantly influenced an oil detachment process from hydrophobic quartz surfaces.Results reveal that the presence of montmorillonite,illite,and the siloxane surface of kaolinite in nanopores can enhance the oil detachment process from the hydrophobic surfaces because surfactant molecules have a stronger tendency to interact with bitumen and quartz.Conversely,the gibbsite surfaces of kaolinite curb the oil detachment process.Through interaction energy analysis,the siloxane surfaces of kaolinite result in the most straightforward oil detachment process.In addition,we found that the clay type presented in nanopores affected the wettability of the quartz surfaces.The quartz surfaces associated with the gibbsite surfaces of kaolinite show the strongest hydrophilicity.By comparing previous experimental findings with the results of molecular dynamics(MD)simulations,we observed consistent wetting characteristics.This alignment serves to validate the reliability of the simulation outcomes.The outcome of this paper makes up for the lack of knowledge of a surfactant-assisted bitumen recovery process and provides insights for further in-situ bitumen production engineering designs.

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.

Study on Interaction Between Two Parallel Plates with Iteration Method in Functional Theory

By introducing the functional theory into the calculation of electric double layer （EDL） interaction, the interaction energies of two parallel plates were calculated respectively at low, moderate, and high potentials. Compared with the results of two existing methods, Debye-Hückel and Langmuir methods, which are applicable just to the critical potentials and perform poorly in the intermediate potential, the functional approach not only has much simpler expression of the EDL interaction energy, but also performs well in the entire range of potentials.

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.

Theoretical and Experimental Studies on Interactions of Cationic-Anionic Surfactants

Typical cationic and anionic surfactants were chosen and their interactions were calculated by quantum chemical method. Interaction energies are -0.2378 kJ·mol-1, -3.3394kJ·mol-1 and 0.1204kJ·mol-1 for the molecular pairs with fluocarbon and hydrocarbon chain: C4H10/C5H12, C4F10/C5H12, and C4F10 /C5F12, respectively. When hydrophilic group with cationic and anionicions is introduced, interaction energies are -287.40kJ·mol-1, -311.18kJ·mol-1 and -345.83kJ·mol-1. The results show that there is strong static interaction between cationic and anionic surfactants. It has been predicted that mixed monolayer may be formed and surface activity is enhanced favorably, especially for mixtures of cationic and anionic surfactants with fluocarbon and hydrocarbon chains. The anionic surfactants, sodium octadecylbenzenesulfonate perfluopolyetherbenzenesulonate(ANF-I) was synthesized, mixture effects of ANF-I with sodium octadecylbenzenesulfonate or dodecyldimethyl benzylammonium bromide were studied. The results indicate that the efficiency of mixing increased and the theoretical prediction was testified. These results can provide useful information for the design of new surfactants.

Regularities in the E. coli promoters composition in connection with the DNA strands interaction and promoter activity

The energy of interaction between DNA strands in promoters is of great functional importance. Visualization of the energy of DNA strands distribution in promoter sequences was achieved. The separation of promoters in groups by their energetic properties enables evaluation of the dependence of promoter strength on the energetic properties. The analysis of groups (clusters) of promoters distributed by the energy of DNA strands interaction in ?55, ?35, ?10 and +6 sequences indicates their connection with the transcriptional activity.

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).

Interaction Energies of Tetraalkylphosphonium Cation- and Amino Acid Anion- Based Ionic Liquids

Ab initio calculations were performed using the Gaussian 03 software package to obtain the optimized structure, interaction energy and infrared spectrum of ionic liquids （ILs） containing a tetraalkylphosphonium cation and an amino acid anion. In order to investigate the effect of the presence of nitrogen in the cation, the tetraalkylphosphonium cation was replaced by a tetraalkylammonium cation, while amino acids were retained as anions in the ionic liquid. The amino acids studied here included glycine, alanine, serine, lysine, and glutamine. Optimized structures of several ILs in the gas phase were determined at the levels of Hartree-Fock （HF/6-3＋G（d）） and 1density functional theory （B3LYP/6-3 1＋＋G（d,p））. At high-level estimations, MP2/6-31＋G（d） and MP2/6-31＋＋G（d,p）, the interaction energies between the cations and anions of the ILs were determined. In order to investigate the effect of alkyl-chain length on interaction energy, the alkyl groups were varied from methyl to ethyl and propyl in the tetraalkylphosphonium functional groups. This procedure revealed that there is a considerably stronger interaction between the alkylphosphonium cations and amino acids than between alkylammonium cations and amino acids. Vibrational spectroscopy of ILs shows that a significant -OH vibration peak occurs at 4124 cmt in serine-containing ILs, and a prominent C=O vending peak occurs at 1626 cm^-1 in amino acids.

Self-excited vibration problems of maglev vehicle-bridge interaction system

The self-excited vibration problems of maglev vehicle-bridge interaction system were addressed, which greatly degrades the stability of the levitation control, decreases the ride comfort, and restricts the cost of the whole system. Firstly, the coupled model containing the quintessential parts was built, and the mechanism of self-excited vibration was explained in terms of energy transmission from levitation system to bridge. Then, the influences of the parameters of the widely used integral-type proportion and derivation(PD) controller and the delay of signals on the stability of the interaction system were analyzed. The result shows that the integral-type PD control is a nonoptimal approach to solve the self-excited vibration completely. Furthermore, the differential-type PD controller can guarantee the passivity of levitation system at full band. However, the differentiation of levitation gap should be filtered by a low-pass filter due to noise of gap differentiation. The analysis indicates that a well tuned low-pass filter can still keep the coupled system stable.

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 Energy Transfer on UV Spectra of “H-shaped” Azobenzene Derivatives

A series of “H-shaped” organic dimers （azobenzene derivatives） exhibit linear absorption red shift compared with their corresponding monomers experimentally. Dipolar interaction model is not appropriate for the azobenzene derivatives due to the small distance between two “D-π-A” chains. Energy transfer model is suggested for explanation of the absorption red shift. Two necessary conditions for energy transfer were verified. In addition, bi-exponential florescence-delay behavior of the dimer as well as Bella＇s quantum chemistry calculation shows evidence of energy transfer.

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.