Solution calorimetry of organic nonelectrolytes as a tool for investigation of intermolecular interactions

The paper is mainly the review and generalization of the previous publications of the authors. It demonstrates that solution calorimetry method gives the opportunities of more detailed understanding of various aspects of intermolecular interactions in solution. We are assured that prerequisite to such an understanding is the successive analysis of various solute–solvent systems from the simplest ones which include alkanes as a solute or as a solvent to the most complex systems with solvent self‐association via hydrogen bonding. Particular findings discussed in this paper are (i) an inconspicuous contribution of electrostatic solute–solvent interaction to the solvation enthalpy and, accordingly, the dominating contribution of dispersion interactions for nonspecifically solvated solutes; (ii) new, very general method for the extraction of specific interaction enthalpy from the enthalpy of solvation; (iii) new method of determination of self‐association enthalpies for the solvents associated via hydrogen bonding; (iv) new method for determination of cooperative hydrogen bonding enthalpies of proton acceptors with associated species of alcohols; (v) the unique method of experimental determination of the hydrophobic effect enthalpy. Copyright © 2007 John Wiley & Sons, Ltd.     

Ablation yield and angular distribution of ablated particles from laser-irradiated metals: The most fundamental determining factor

Five metals (Zn, Cu, Ni, Ti, and Mo) were irradiated with 150 shots of a Q-switched Nd:YAG pulsed laser in a vacuum of 10⁻³ torr. The ions projected out of the laser-produced plasma (LPP) plume were detected by CR-39 detectors positioned at −15°, 0°, 30°, 60°, and 90° with respect to the target-surface normal at a distance of 5 cm from the target in each case. The angular distribution of LPP ions, which is characterized by the exponent n of cosⁿ θ distribution, is given by n = 2.5-11 for the five target metals. The value of the exponent n has no systematic correlation with the square-root of atomic mass of the target metals but exhibits systematic dependence on the room temperature Debye-Waller's thermal parameter B or the mean-square amplitude of atomic vibrations 〈u²〉. Likewise, the ablation yield (atoms/shot) of the twelve target metals investigated by Thestrup et al. (2002) [8] under identical irradiation conditions is a function of the room temperature B-factor or 〈u²〉.     

Density-functional study of CO adsorbed on RhN （N = 2-19） clusters

We investigate the structural, electronic and adsorption properties of one single CO molecule adsorbed on Rh_N (N = 2-19) clusters, using the density-functional theory in the spin-polarized generalized gradient approximation. It is found that the structural growth model of the Rh_N clusters transforms from double layers (N = 12-16) to three layers (N = 17-19). Three different adsorption types are the atop site adsorption for N = 6, 8, 9, 11, 12, the bridge site adsorption for N = 2-5, 7, 10, 13-15, 17 and the face adsorption for N = 16, 18, 19. The adsorption abilities of Rh_N clusters are related to C-O bond length, vibrational frequency, adsorption energy and the charge transfer between CO and Rh clusters as well as the electronic density of state. With the increase of Rh cluster size, the adsorption energy of CO adsorbed on Rh_N clusters tends to be 2.2 eV-2.3 eV, which is 0.2 eV-0.3 eV larger than the theoretical value (about 2.0 eV) of CO molecule adsorption on clean Rh (111) surface.     

Phonon energy in an anharmonic quasi-one-dimensional solid

For the first time, the phonon energy per unit volume in a large anharmonic quasi-one-dimensional solid is determined by considering all polarizations of the various modes of phonon propagation and by assuming the solid as a lattice of atoms behaving as the Morse oscillators. In this context the equilibrium phonon occupation number, which is given by the Bose distribution, replaces formally the vibrational quantum number into the expression for the Morse-oscillator energy. In addition, the quasi-harmonic solid is discussed within the above framework so that the phonon energy per unit volume is calculated for a large quasi-harmonic and quasi-one-dimensional solid.     

基于线性霍尔传感器的太阳能磁悬浮演示仪

应用电磁学理论、机械力学以及电子技术自制了一套太阳能磁悬浮演示仪,该演示实验仪由太阳能电池供电,利用线性霍尔传感器来探测悬浮物体的位移,以达到控制悬浮的目的,添加数码管电压显示电路,可以定量显示电磁铁的磁性在悬浮过程中随悬浮物位置变化的自动调整,能精确而直观地演示磁悬浮的物理现象该仪器结构简单、性能稳定、操作方便,能广...     

Rashba自旋-轨道相互作用对一维谐振子势场中电子性质的影响

分析了Rashba自旋-轨道相互作用对一维谐振子势场中电子性质的影响,发现该自旋-轨道相互作用能够导致能级之间的自旋翻转,并且自旋翻转的性质明显依赖于自旋-轨道耦合系数和参考系坐标之间的关系.     

用节点变分的代数方法研究双原子体系的完全振动能谱和离解能

对于使用实验数据作为原数据进行的数值计算, 由于实验误差的普遍存在, 在数值计算过程中可能存在对实验误差的放大效应, 使得微小的实验误差对数值计算的结果产生明显影响. 因此本文通过在AM (algebraic method) 方法中加入用以抵消实验误差的微小变分项δE, 从而将AM改进为节点变分的代数方法VAM (variational algebraic method). 该方法具有更广泛的适用范围, 尤其对处理那些实验数据较少、 误差较大、 已知的实验振动能级远离体系离解能的双原子体系效果明显. 本文利用VAM方法研究了AM方法难以处理的5¹Π_u⁷Li₂, (6d)¹Δ_g Na₂, (7d)¹Δ_gNa₂ 和5¹∑⁺ NaK 等不同碱金属双原子分子的完全振动能谱与离解能, 不但得到了与实验数据精确相符的理论结果, 还正确地预言了许多由于实验条件与技术原因而未能测得的物理数据. 充分表明了VAM 方法的可行性与正确性. 此处对数值误差的分析和物理思考对其他精确的数值计算 或数值模拟研究也有积极的参考意义.     

冲击荷载下颗粒物质缓冲性能的试验研究

颗粒物质是一种复杂的能量耗散体系. 颗粒间的摩擦和黏滞作用可使冲击荷载引起的能量有效衰减, 颗粒间的力链结构又可将瞬时局部冲击荷载进行空间扩展和时间延长, 达到良好的缓冲效果. 为研究颗粒物质对冲击荷载的缓冲性能, 本文采用重力作用下球体冲击筒内颗粒物质的试验系统, 研究了筒体底部作用力在颗粒材料、颗粒厚度等因素影响下的变化规律. 试验结果表明: 非规则颗粒具有更加良好的缓冲性能, 粗颗粒的缓冲性能略高于细颗粒. 颗粒厚度H是影响缓冲性能的重要因素, 并存在一个临界厚度H_c. 当H<H_c时, 缓冲性能随H的增加而增强; 当H>H_c时, H对缓冲效果的影响不再显著. 以上研究是在同一冲击能量下进行的, 而对于不同冲击能量下的H_c还需要深入开展. 通过颗粒物质对冲击荷载缓冲性能的试验研究, 可揭示颗粒材料的基本物理力学行为, 为其在缓冲减振领域中的应用提供依据.     

Medium modified fragmentation function:equivalence of the ACSX and QW formalisms in the high-Q~2 region

We study the medium modified fragmentation function in high-energy heavy-ion collisions. We show that the ACSX and QW formalisms are equivalent to each other in the high-Q² limit in both theoretical and numerical aspects.     

Modification of Spalart-Allmaras model with consideration of turbulence energy backscatter using velocity helicity

The correlation between the velocity helicity and the energy backscatter is proved in a DNS case of 256³-grid homogeneous isotropic decaying turbulence. The helicity is then proposed to be employed to improve turbulence models and SGS models. Then Spalart-Allmaras turbulence model (SA) is modified with the helicity to take account of the energy backscatter, which is significant in the region of corner separation in compressors. By comparing the numerical results with experiments, it can be concluded that the modification for SA model with helicity can appropriately represent the energy backscatter, and greatly improves the predictive accuracy for simulating the corner separation flow in compressors.