磁场对水系统内能影响的MC计算机模拟方法研究

用Monte-Carlo计算机模拟方法,通过对一个含有64个水分子的三维体系在磁场作用时内能变化的计算,定量评估了磁场强度及温度对磁处理效应的影响。研究发现:水的内能与外加磁场强度的关系曲线是一条多极值曲线;水-水径向分布函数伴峰的高度与磁感应强度也具有多极值特征;计算机模拟结果与实验结果基本一致,计算机模拟确实是从分子水平研究磁处理机理的有效方法。     

Role of oxygen functional groups for structure and dynamics of interfacial water on low rank coal surface: a molecular dynamics simulation

Molecular dynamics simulations were employed to study the effects of oxygen functional groups for structure and dynamics properties of interfacial water molecules on the subbituminous coal surface. Because of complex composition and structure, the graphite surface modified by hydroxyl, carboxyl and carbonyl groups was used to represent the surface model of subbituminous coal according to XPS results, and the composing proportion for hydroxyl, carbonyl and carboxyl is 25:3:5. The hydration energy with ?386.28 kJ/mol means that the adsorption process between water and coal surface is spontaneous. Density profiles for oxygen atoms and hydrogen atoms indicate that the coal surface properties affect the structural and dynamic characteristics of the interfacial water molecules. The interfacial water exhibits much more ordering than bulk water. The results of radial distribution functions, mean square displacement and local self-diffusion coefficient for water molecule related to three oxygen moieties confirmed that the water molecules prefer to absorb with carboxylic groups, and adsorption of water molecules at the hydroxyl and carbonyl is similar.     

The Theory of the Low Pressure Discharge in the Strong Ionization Regime

A system of integro-differential equations describing the velocity distribution functions of the neutral atoms and of the ions and the radial profiles of the electric potential and the particle densities in the positive column at low pressures and high degrees of ionization is derived. This system is solved for a simplified, but self-consistent, plane model. Both the initial velocity of the ions and the neutral gas depletion caused by the ionization processes are taken into account. For a cylindrical model a solution is obtained for the region near the axis. With rising neutral gas temperature the radial ion flux density is slightly increasing. The pressure tensor, the heat flux tensor, and several components of the corresponding tensor of the fourth order for the ion gas are calculated. It is shown that on the axis the radial and the azimuthal ion temperatures are smaller than the neutral gas temperature because the ions generated out of neutral atoms are retarded during the flight to the axis.     

Fluid model of the positive column in argon‐oxygen direct current glow discharge

The positive column of argon‐oxygen direct current (DC) glow discharge was investigated using a fluid model at pressures of around 410 Pa and discharge currents from 10 to 40 mA. The model was used to study the influence of an oxygen admixture on the properties of argon discharge. The simulated intensity of the electric field strength was compared with measured values at 5% and 100% of oxygen concentration. The one‐dimensional model in a cylindrical tube is based on the drift‐diffusion approximation of particle flux and the mean‐electron‐energy approximation is used to describe the electron interaction. The model takes into account the radial profile of particle concentration, the neutral gas kinetic temperature profile, and interactions with the wall in the cylindrical glass discharge tube. It was shown that 2% of the oxygen admixture causes a significant increase in longitudinal electric field strength and gas heating.     

分子动力学模拟压水反应堆中氢气对水的影响

通过分子动力学方法模拟了在常温常压下(1 atm, 298 K)和在压水堆环境下(155 atm, 626 K), 水分子数为256, 氢分子数为0, 25, 50, 75和100等不同数目时, 粒子系统的动力学性质和微观结构, 分析了不同氢气对水中溶解氧的影响. 从模拟结果可知, 在常温常压和压水堆环境下, 当氢粒子数分别为0, 25, 50, 75和100时, 粒子系统的均方位移会随氢分子数增加而增加, 并且常温常压下的增长幅度远小于压水堆环境下的增长幅度, 如压水堆环境下氢分子数为75时系统的均方位移约是常温常压下氢分子数为75时系统的均方位移的6.02倍, 比压水堆环境下氢分子数0时系统的均方位移增加了131.88%. 此外, 粒子系统的微观结构, 从径向分布函数看, 在常温常压下随着氢分子数目的增加而小幅度增加, 这与常温常压下因氢气溶解在水中增大了氧离子周围的粒子密度相符合. 而在压水堆环境下, 氢分子数为75, 50, 25与为0时的水比较, 其径向分布均不会有太大的变化, 而分子数为100时会出现明显增加, 与为0时的水比较其径向分布增加了22.00%. 模拟结果表明, 往压水堆中的水加入氢气能明显地抑制水中的溶解氧.     

Radial Distribution of Plasma Concentration in a Positive Glow Discharge Column with Dust Particles

Russian Physics Journal - The work considers the influence of dust structures on the positive column of a glow discharge. A formula describing the radial distribution of ions in the case of an...     

Sensitivity of model water structure to hydrogen bond included

Water empirical pair potentials, including the nonelectrostatic component of hydrogen bond (HB), are considered. The sensitivity of the radial distribution functions (RDF), calculated in computer experiment, to this contribution is analyzed. The model potentials, for which the positions and the heights of first and second peaks on the oxygen–oxygen radial distribution function coincide with the experimental ones, have been obtained.     

Molecular flux distribution from the thermal evaporation source using Monte Carlo method: The importance of interparticle collision

Molecular flux distribution is critical information to obtain uniform thin films using the thermal evaporation technique in vacuum. However, the flux distribution is a quite complex function depending on the geometry of evaporation sources and the individual motion of evaporated molecules. This makes it difficult to establish a model describing the flux distribution that is directly associated with the distribution of film thickness on the substrate. In this study, we found that the conventional analytic model severely deviates from the experimental flux distribution except in the simple case. Thus, we developed a numerical model based on the Monte Carlo method to simulate the angular flux distribution from a thermal evaporation source. In particular, interparticle collisions have been handled rigorously. Evaporated molecules were assumed to be point particles that collide with each other and adsorbed (emitted) on (from) the nozzle wall of the source. The interparticle collision probability was addressed with the rarefied gas dynamics and the cosine law of emission was adopted to simulate the adsorption/emission process at the nozzle wall. Finally, we compared the simulated flux distribution with experiments on the cylindrical nozzle with various aspect ratios and deposition rates. The simulation results show excellent agreement with experimental data, indicating that interparticle collision is a key parameter for accurate simulation.     

Radiating stars with generalised Vaidya atmospheres

We model the gravitational behaviour of a radiating star when the exterior geometry is the generalised Vaidya spacetime. The interior matter distribution is shear-free and undergoing radial heat flow. The exterior energy momentum tensor is a superposition of a null fluid and a string fluid. An analysis of the junction conditions at the stellar surface shows that the pressure at the boundary depends on the interior heat flux and the exterior string density. The results for a relativistic radiating star undergoing nonadiabatic collapse are obtained as a special case. For a particular model we demonstrate that the radiating fluid sphere collapses without the appearance of the horizon at the boundary.     

Investigation of flux dependent sensitivity on single event effect in memory devices

Heavy-ion flux is an important experimental parameter in the ground based single event tests. The flux impact on a single event effect in different memory devices is analyzed by using GEANT4 and TCAD simulation methods. The transient radial track profile depends not only on the linear energy transfer(LET) of the incident ion, but also on the mass and energy of the ion. For the ions with the energies at the Bragg peaks, the radial charge distribution is wider when the ion LET is larger. The results extracted from the GEANT4 and TCAD simulations, together with detailed analysis of the device structure, are presented to demonstrate phenomena observed in the flux related experiment. The analysis shows that the flux effect conclusions drawn from the experiment are intrinsically connected and all indicate the mechanism that the flux effect stems from multiple ion-induced pulses functioning together and relies exquisitely on the specific response of the device.     

Inreased Power Concentration and its Effect on the Discharge Parameters on the Low Pressure Hg-Rare Gas Positive Column III. Effects of an Axial Rod

After the investigation of the influence of current and tube radius on the power concentration of the Hg-rare gas discharge in the two previous parts, part III deals with the corresponding effects of additional recombination surfaces. The plasma parameters (radiant flux of the resonance lines, field strength, electron density, electron energy distribution function) are measured in a discharge tube with an axial glass rod. With increasing rod diameter and increasing distance from the tube axis radial radiation intensity distribution becomes asymmetric. The field strength increases with the radius of the rod. The dependence of the field strength and that of the radiant flux on the parameters of the discharge do not basically change. The measured UV-radiation efficiency of the positive column is higher than that of discharges without axial rod for equal tube radius. This is attributed primarily to the changed radial electron density distribution and its effect on the collision processes.     

Photodetachment of HF- in an Electric Field

Photdetachment of a negative HF^- ion in an electric field is studied by using the two-centre model and the closed orbit theory. An analytic formula is presented for the electron flux of HF^- in the presence of an electric field. The results show that the oscillation in the electron flux distribution is caused by the rescattering effect of the molecular ion core and the interference between the two nuclei. In addition, the interference between the orbits passing through the given spatial point also plays an important role in the electron flux distribution. This study provides a new understanding of the photodetachment of polar molecules in the presence of external field.     

Optimization Study of the IBR-2 Reactor

The article considers the neutronics aspect of the IBR-2 reactor optimization: whether it is possible in theory to create an IBR-2-type reactor with a neutron flux in beams above the existing 0.5 × 1013 n/(cm2 s). The calculations have shown that the thermal neutron flux theoretically can be increased to (2.0−2.5) × 1013 n/(cm2 s), but only with a complete change in the reactor design: reducing the core volume, replacing the fuel type with a denser one, and changing the beam extraction system from radial to tangential. The technical implementation of these requirements is currently a challenge.     

单波驱动的过渡粒子效应

本文讨论单波在环等离子体中引起的过渡粒子及其有关效应。 关键词：     

Influence of fast electrical discharge on expansion of laser produced plasma

For some applications of laser produced plasma it may be advantageous to implement some degree of control on the ion flux and velocity distribution in the plasma expansion. We have shown how a fast, high current discharge in a laser produced plasma leads to a dramatic increase in the plasma ionization and expansion velocity. These observations are consistent with a magnetohydrodynamic discharge model whereby the self-induced magnetic field causes radial compression of an open-ended plasma column.     

Impact of Sheath Boundary Conditions and Magnetic Flutter on Evolution and Distribution of Transient Particle and Heat Fluxes in the Edge-Localized Mode Burst by Experimental Advanced Superconducting Tokamak Simulation

To study the evolution and distribution of the transient particle and heat fluxes during the edge-localized modes(ELMs) burst on the experimental advanced superconducting tokamak(EAST), the BOUT++six-field two-fluid model with sheath boundary conditions(SBCs) and magnetic flutter terms in the parallel thermal conduction is used to simulate the evolution of the profiles and growing process of the fluxes at divertor targets. Although SBCs hardly play a role in the linear phase, in the nonlinear phase both SBCs and magnetic flutter can change the dominant toroidal mode. SBCs are able to broaden the frequency distribution of the turbulence. The magnetic flutter increases the ELM size from 2.8% to 8.4%, and it doubles the amplitudes of the radial heat and particle transport coefficients at outer midplane(OMP), at around 1.0 m~2 s~(-1). It is then able to increase the particle and heat flux at the divertor targets and to broaden the radial distribution of the parallel heat flux towards the targets.     

Adsorption, reaction and desorption of hydrogen on modified Pd(1 1 1) surfaces

The interaction of hydrogen (deuterium) with different modified Pd(1 1 1) surfaces has been investigated. The focus was put on the energy and angel dependence of the desorbing molecules from oxygen covered, potassium covered and vanadium oxide covered surfaces. Conventional adsorption/desorption as well as permeation/desorption experiments were performed. For the oxygen covered surface optimum reaction rates for water production and the energy distribution of the reaction products were determined, both for the reaction of oxygen with molecular hydrogen as well as with atomic hydrogen. Potassium on the surface enhances the activation barrier for hydrogen adsorption resulting in a hyper-thermal desorption flux and a forward focused angular distribution of desorption. Permeation/desorption of deuterium from ultra-thin vanadium oxide films yield mainly thermalized desorbing molecules or slightly hyper-thermal, depending on the oxidation state of the surface oxide.     

活性剂等离子弧焊焊接电弧的光谱与热分析

针对活性剂等离子弧焊焊接过程,利用光谱分析方法对活性剂等离子弧焊焊接电弧进行光谱分析,采用红外热像伪着色法测定活性剂等离子弧焊焊接电弧温度场,并建立活性剂等离子弧焊焊接电弧热流密度径向分布模型,对焊接电弧的成分及焊接电弧温度场进行了研究。研究结果表明,常规等离子焊焊接电弧以氩原子和氩一次电离离子的谱线为主,金属蒸气谱线不突出,焊接电弧以气体粒子为主,属于气体电弧;活性剂等离子弧焊焊接电弧的光谱中氩原子及氩一次离子谱线的辐射强度增强,Ti,Cr,Fe金属谱线大量涌现;活性剂等离子弧焊焊接电弧的温度分布比较紧凑,温度场外形窄,温度分布范围较集中,电弧径向温度梯度较大;电弧径向温度分布呈现正态Gauss分布模式。     

Chandler—Silbey—Ladanyi integral equation theory for semiflexible molecules

Extension of Chandler—Silbey—Ladanyi (CSL) integral equation theory for the fluid of semi-flexible site—site molecules is proposed. The Percus—Yevick type of the closure is used to describe the structural properties of the fluid consisting of semiflexible linear chain triatomic molecules. Results for the site—site intramolecular and intermolecular radial distribution functions (RDFs) are compared with the corresponding computer simulation results and results of self-consistent reference interaction site model (RISM) theory. In general both theories give reasonably good agreement with corresponding Monte Carlo simulation data. The exception is the RDF between the terminal sites, for which none of the theories is satisfactory. The present version of CSL theory appears to be slightly more accurate than the self-consistent RISM approach.