Time-Dependent Quantum Dynamics of T＋CH4 → CH3＋HT Reaction

Reaction probability, cross section and rate constant are studied for polyatomic reaction T CH4 → CH3 HT using the semirigid vibrating rotor target (SVRT) model. The numerical calculation for the reaction system is carried out using the time-dependent wavepacket method, and the wavepacket is propagated by the splitoperator method. The calculation exhibits a variety of features that can be used for comparison with future experimental investigations. The reaction probability as a function of the translational energy shows slight oscillatory structures, similar to those observed in H abstraction reactions H H2 and H CH4. The comparisons with the H CH4 reaction are described.     

Stereodynamics and Rovibrational Effect for H＋NH3 →H2＋NH2 Reaction

We employ the semirigid vibrating rotor target (SVRT) model to study the influence of rotational and vibrational excitation of the reagent on reactivity for the reaction H NH3. The excitation of the pseudo H-NH2 stretching vibration of the SVRT model gives significant enhancement of reaction probability. Detailed study of the influence of initial rotational states on reaction probability shows strong steric effect. The steric effect of polyatomic reactions, treated by the SVRT model, is more complex and richer than theoretical calculations involving linear molecular models.     

Time-dependent quantum dynamics study for reaction of D+CH4→CH3+HD

The semirigid vibrating rotor target (SVRT) model has been applied to the study of the reaction of D+CH_4→CH_3+HD using a time-dependent wave packet method. The energy dependence of the calculated reaction probability shows oscillatory structures similar to those observed in the abstraction reaction of H+H_2, H+CH_4 etc. We have also studied the influence of rotational and vibrational excitation of the reacting molecule (CH_4) on reaction probability. The excitation of the H－CH_3 stretching vibration gives significant enhancement of reaction probability, which rises significantly with the enhancement of rotational quantum number j. Finally, we have compared the cross section and the rate constant of the D+CH_4 system with that of the H+CH_4 system.     

Study on surface acoustic wave rotary motors

On the surface of 128° yx-LiNbO3 substrate, two pairs of Inter-Digital Transducers (IDTs) are parallelly arranged in the propagation direction, which is a stator of surface acoustic wave (SAW) rotary motors. A plastic disk with small balls distributed around the circumference is a rotor. When a high frequency voltage is inputted to two IDTs, two Rayleigh wave beams are generated and are propagating on the substrate in opposite directions with each other. The resulting local relative motion between the particles of the stator and the balls produces two inverse frictional forces to form a moment to drive the rotor. The experimental results and theoretical analysis and calculation for two operating frequencies are accomplished and discussed.     

A new process to fabricate the electromagnetic stepping micromotor using LIGA process and surface sacrificial layer technology

In this paper,a new process to fabricate an electromagnetic stepping micromotor using surface scarificial layer technology(SSLT) is illustrated,and the SEM photo of the stepping micromotor is showed.The torque of the stepping micromotor with maxsimum torque of 60μNm is directly calculated by using electromagnetics laws and the law of conservation of energy.The stator and the shaft and the rotor of the micromotor with the material of nickel are first all fabricated by normal LIGA process at the same time.The sacrificial layer structure with the material of AZ resist is made on the surface of the rotor by using SSLT.The stator and the shaft are fixed together with copper substrate instead of the old Ti substrate by electroplating.After removing the Ti substrate,PMMA resist and the sacrificial layer structure,the rotor is separated from the stator and new copper substrate,and can rotate on the new substrate driven by magnetic force.The four coils with 300 turns each are wound on iron bars by hand using microscope and stepping motor.The bars are assembled by hand into the stator holes from rear of new copper substrate to from a magnetic circuit with the stator and the rotor.A power supply with four consecutive pulses provides the current for the coils wound on the iron bars adn produces the magnetic force to drive the rotor to run with the speed of 60 rpm.     

A modal analysis for the acoustic radiation problems, I. Theory

For the acoustic radiation problems from a complex vibrating body surface, a modal analysis approach is put forward. All the normal vibration velocities on a vibrating surface form the Hilbert space. In the Hilbert space, an operator is defined, which includes the radiation property of the vibrating surface and is linear, self-adjoint and positive. Using the operator, a set of basis functions in the Hilbert space are obtained, which describe the radiation patterns and are called the radiation modes. Based on the radiation modes, a set of basis functions of the radiation field are obtained by the Helmholtz simple layer potentials, which describe the distribution patterns of the radiation field and are called the field distribution modes. The radiation behavior can be expressed by expansions of the radiation modes and the field distribution modes. The modal analysis approach is introduced into the acoustic radiation problems.     

Analysis and experimental concepts of the vibrating wire alignment technique

The vibrating wire alignment technique is a method which, by measuring the spatial distribution of a magnetic field, can achieve very high alignment accuracy. The vibrating wire alignment technique can be applied to fiducializing magnets and the alignment of accelerator straight section components, and it is a necessary supplement to conventional alignment methods. This article gives a systematic summary of the vibrating wire alignment technique, including vibrating wire model analysis, system frequency calculation, wire sag calculation, and the relation between wire amplitude and magnetic induction intensity. On the basis of this analysis, this article outlines two existing alignment methods, one based on magnetic field measurement and the other on amplitude and phase measurements. Finally, some basic experimental issues are discussed.     

The enhanced volume source boundary point method for the calculation of acoustic radiation problem

The Volume Source Boundary Point Method(VSBPM) is greatly improved so that it will speed up the VSBPM‘s solution of the acoustic radiation problem caused by the vibrating body.The fundamental solution provided by Helmholtz equation is enforced in a weighted residual sense over a tetrahedron located on the normal line of the boundary node to replace the coefficient matrices of the system equation.Through the enhanced volume source boundary point analysis of various examples and the sound field of a vibrating rectangular box in a semi-anechoic chamber,it has revealed that the calculating speed of the EVSBPM is more than 10 times faster than that of the VSBPM while it workss on the aspects of its calculating precision and stability,adaptation to geometric shape of vibrating body as well as its ability to overcome the non-uniqueness problem.     

Investigations of an enclosed annular rotor-stator system with LES method

In this study, the flows in an enclosed annular rotor-stator system with the Reynolds number ranging from 0.75×105 to 3.75×105 and an aspect ratio of 36.5 are investigated using the LES method. Few studies have explored such a rotor-stator system with this aspect ratio and the flow structure on the rotor side. The mean flow structure varies from a torsional Couette type to a Batchelor type as the Reynolds number increases. The onset of the instability in the B?dewadt layer adjacent to the stator is delayed,whereas it is promoted in the Ekman layer adjacent to the rotor. Both the layers demonstrate rich spiral structures. Turbulent spirals are observed to occur at the rotor disk side that also generates TS-wave-like(Tollmien-Schlichting) structures between adjacent spiral arms. Further, the turbulence at the stator is complex and interesting. Statistically, the turbulence is highly anisotropic near both the rotating and nonrotating disks, which is depicted by the Reynolds stresses.     

Analysis and experimental concepts of the vibrating wire alignment technique

The vibrating wire alignment technique is a method which, by measuring the spatial distribution of a magnetic field, can achieve very high alignment accuracy. The vibrating wire alignment technique can be applied to fiducializing magnets and the alignment of accelerator straight section components, and it is a necessary supplement to conventional alignment methods. This article gives a systematic summary of the vibrating wire alignment technique, including vibrating wire model analysis, system frequency calculation, wire sag calculation, and the relation between wire amplitude and magnetic induction intensity. On the basis of this analysis, this article outlines two existing alignment methods, one based on magnetic field measurement and the other on amplitude and phase measurements. Finally, some basic experimental issues are discussed.     

Production of CH （A2△） by multi-photon dissociation of （CH3）2CO,CH3NO2, CH2Br2, and CHBr3 at 213 nm

In order to realize electrostatic Stark deceleration of CH radicals and study cold chemistry, the fifth harmonic of a YAG laser is used to prepare CH(A2△) molecules through using the multi-photon dissociation of(CH3)2CO, CH3NO2, CH2Br2,and CHBr3 at ～ 213 nm. The CH product intensity is measured by using the emission spectrum of CH(A2△→ X2Π). The dependence of fluorescence intensity on laser power is studied, and the probable dissociation channels are analyzed. The relationship between the fluorescence intensity and some parameters, such as the temperature of the beam source, stagnation pressure, and the time delay between the opening of pulse valve and the photolysis laser, are also studied. The influence of three different carrier gases on CH signal intensity is investigated. The vibrational and rotational temperatures of the CH(A2△) product are obtained by comparing experimental data with the simulated ones from the LIFBASE program.     

原子-多原子分子反应的含时波包理论研究

基于Modified Jordan和Gilbert的势能面,运用SVRT(semirigid vibrating rotor target)模型和TDWP(Time-Dependent Wave Packet)方法,对D+CH4,O(3P)+CH4反应体系进行了含时波包动力学研究,计算得到了不同初始振动态的总反应几率,总散射截面和热速率常数.通过对j=0时,v=0,1的反应几率的计算,看出H-CH3的振动激发,极大地提高了反应几率,而反应阈能明显降低,说明反应分子的振动能对分子的碰撞反应有重要贡献.     

Numerical investigation of the casing treatment mechanism with a single circumferential groove

The paper investigates the effect of a single circumferential groove casing treatment(CGCT) on a transonic compressor rotor numerically.In particular,the effect of the groove at different axial locations on the flow field is studied in detail and stall margin improvement is also discussed.The present results show that the groove close to the leading edge plays a crucial role in stabilizing the near stall flow structures and,hence,improves the stall margin.The groove at the mid-chord-section of the blade can help exchange and transfer momentums between different directions,and suppress the flow unsteadiness,leading to increased efficiency in rotor performance and extended operation range.The groove located near the blade trailing edge has limited effects on stall margin improvement and may cause additional penalty in efficiency.Through comparison with the recent work on CGCT,some common flow physics can be observed.     

Analysis and improvement of sound radiation performance of spherical cap radiator

A spherical cap radiator is one of the important parts of an underwater wide-beam imaging system. The back radiation of a traditional spherical cap radiator, which is composed of a vibrating cap and a rigid baffle, is strong and its far-field directivity function may fluctuate in big amplitude in the vicinity of the polar axis. These shortcomings complicate the processing of the reflective waves received for imaging the targets. In this study, the back radiation is weakened by adding an acoustic soft material belt between the vibrating cap and the rigid baffle. And the fluctuation mentioned above is lowered remarkably by dividing the spherical cap radiator into many annuluses and a relatively smaller spherical cap, and by controlling the phase retardations of all elements appropriately. Furthermore, the numerical experiments are carried out by the finite element method (FEM) to prove the validity of the above methods.     

A full-dimensional analytical potential energy surface for the F+CH_4→HF+CH_3 reaction

A full-dimensional analytical potential energy surface(APES) for the F + CH4 →HF + CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single,double,and perturbative triple excitations.The correlation-consistent polarized triple-split valence basis set is used.The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method.The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction,which can describe the diatomic molecules(CH,H2,HF,and CF) accurately.It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature.The rate constants based on the present APES support the experimental results of Moore et al.[Int.J.Chem.Kin.26,813(1994)].The analytical first-order derivation of energy is also provided,making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations.     

原子-多原子分子反应的含时波包理论研究

基于Modified Jordan和Gilbert的势能面，运用SVRT(semirigid vibrating rotor target)模型和TDWP(Time-Dependent Wave Packet)方法，对D CH4，O(^3P) CH4反应体系进行了含时波包动力学研究，计算得到了不同初始振动态的总反应几率，总散射截面和热速率常数。通过对j=0时，v=0，1的反应几率的计算，看出H—CH3的振动激发，极大地提高了反应几率，而反应阈能明显降低，说明反应分子的振动能对分子的碰撞反应有重要贡献。     

Escape and Stand of the Pluto Atmosphere

Molar mass μmin of the lightest gas, which will exist “forever“ in the atmosphere at the planet surface,can be evaluated by Jeans rule. The μmin of Pluto is 17.3 g@ mol-1. It is evident that both N2 and CO can be major atmospheric composition at the Pluto surface, and will exist “forever“. CH4 can only be escaping slowly from Pluto atmosphere, and still holds quite a proportion in current Pluto atmosphere. However, it will not escape from Titan (or Jupiter, Saturn) atmosphere largely, and will exist “forever“. Given the quantitylevelof partial pressure of CH4 in Pluto and Titan (or Jupiter, Saturn) original atmosphere is the same, it will be clear that the current partial pressure of CH4 in Pluto surface atmosphere is 10-3 Pa.     

Laser cooling of CH molecule: Insights from ab initio study

The feasibility of laser cooling a CH molecule is investigated theoretically by employing the ab initio method. The potential energy curves for the five ∧-S states and eight Ω states of CH are determined by the multi-reference configuration interaction with the Davidson corrections(MRCI+Q) level of theory. The results agree well with the available experimental data and other theoretical values. Also, the permanent dipole moments and transition dipole moments of the CH molecule are calculated at the multi-reference configuration interaction(MRCI) level. We find highly diagonally distributed FranckCondon factors(f_(00) = 0.9950 and 0.9998) and branching ratios(R_(00) = 0.983 and 0.993) for the A~2△→ X2Π and C~2∑~+→X~2Π transitions. Moreover, the values of suitable radiative lifetime τ of the A2 A and C~2∑~+ states are evaluated to be9.64×10~(-7) s and 2.02×10~(-7) s, respectively, for rapid laser cooling. A scheme for laser cooling the CH molecule is designed. In the proposed cooling scheme, three wavelengths for A~2△→X~2Π and C~2∑~+→X~2Π transitions are used, and the main pump lasers are λ_(00)=430.86 nm and 313.45 nm, respectively. The feasibility of laser cooling the CH molecules is demonstrated for each of these schemes, and this study offers a theoretical basis for experimental research into preparation of cold CH molecules.