一种新的熔化理论——位错运动的量子化模型

 本文提出了一种新的熔化理论，从位错运动的量子化模型出发导出了林德曼熔化定律，得到了与实验结果相符的熔点计算值。     

Bulk viscosity and ultrasonic attenuation in liquid metals

Ultrasonic attenuation in simple liquid metals has been investigated using the thermodynamic theory of relaxation processes incorporating the concept of a two-state model for the liquid near the melting point. Agreement of the results with the experimental values of the ultrasonic attenuation and bulk viscosity indicates that this might be an appropriate approach to explain the excess attenuation of ultrasonic waves in liquid metals.     

Statistical mechanics of melting mediated by two types of defects

We propose a defect-mediated melting theory based on the statistics of two types of lattice defects, the point defects and dislocation pairs. The model predicts a first-order phase transition. Based on the model, phase transition temperature, latent heat and other thermodynamic functions are derived. Melting occurs due to discontinuous growth of point defects into dislocation pairs. The calculated phase transition temperature for five alkali metallic crystals are in fair agreement with measured melting temperatures, and the Richards' rule is derived by the model also.     

Properties of sugar-based low-melting mixtures

Physico-chemical properties of ternary sugar-based low-melting mixtures were determined. Choline chloride, urea and glucose or sorbitol, serving as sugars, were blended in various compositions. The refractive index, density, viscosity, decomposition temperatures and glass transition temperatures were measured. Further, the influence of temperature and water content was investigated. The results show that the mixtures are liquid below room temperature and the viscosity and density are dependent on the temperature and composition. Moreover, the viscosity decreases with increasing water content. These mixtures are biodegradable, low toxic, non-volatile, non-reactive with water and can be accomplished with low-cost materials. In consideration of these advantages and a melting point below room temperature, these low-melting mixtures can be a good alternative to ionic liquids as well as environmentally unfriendly and toxic solvents.     

有气流扰动下管流油水混合物粘度实验测量与计算模型

采用局部即时取样方法对水平管内油气水三相流动情况下各种混合比例的复杂混合物的流动粘度进行了实验研究,实验工质采用46号机械油、自来水和空气。以实验数据为基础提出了考虑流动参数变化影响的反相点预测关联式。考虑到管内油水两相的混合发展过程,以局部即时取样的实验数据为基础,提出了一个气流扰动下管内流动条件下油水混合物粘度的预测关系式,该模型考虑了油水两相本身的物性以及流动因素的影响。指出考虑流动参数影响的粘度预测模型能大大提高油气水三相流动情况下油水混合物实测粘度的预测精度。     

The phases of two-dimensional matter,their transitions,and solid-state stability: A perspective via computer simulation of simple atomic systems

An extensive computer simulation investigation of the structure, thermodynamics and phase stability of the two-dimensional Lennard-Jones system is presented, with special emphasis on the low-pressure melting regime of the phase diagram. This investigation includes isobaric-isothermal Monte Carlo simulations of the various phases of the two-dimensional Lennard-Jones system and of the melting and vaporization processes in configuration space, the isodensity-isothermal Monte Carlo simulations of two-phase coexistence between crystal and liquid and between liquid and vapor, the determination of the phase diagram, the establishment of the thermodynamic melting temperature, and the determination of the physical significance of the Kosterlitz-Thouless-Feynman dislocation model for melting in relation to the stability of the crystalline phase. I conclude that th phase diagram of the Lennard-Jones system in two dimensions is qualitatively similar to that in three dimensions. Finally, I present a new simulation method for doing molecular dynamics at constant pressure and/or constant temperature, and employ this method to study the temporal-spatial evolution of two-dimensional melting and vaporization.     

Melting transition in paraffins

The melting of paraffin layers is analysed in terms of the two dimensional dislocation theory of melting. Quantitative agreement is obtained between theory and experiment for the molecular weight dependence of the melting point.     

应变效应对金属Cu表面熔化影响的分子动力学模拟

采用Mishin镶嵌原子势，通过分子动力学方法模拟了金属Cu 的(110)表面在不同应变下的熔 化行为，分析了表面熔化过程中系统结构组态和能量的变化以及固液界面迁移情况.金属Cu 的(110)表面在低于热力学熔点的温度下发生预熔化，准液体层的厚度随温度升高而增加.当 温度高于热力学熔点时，固液界面的移动速度与温度成正比，外推得到热力学熔点为1380K ，与实验结果1358K吻合良好.应变效应（包括拉伸和压缩）导致热力学熔点降低，并促进表 面预熔化进程.在相同温度条件下，准液体层的厚度随应变绝对值的增加而增大.应变效应导 致的固相自由能增加是金属Cu(110)表面热稳定性下降的主要因素，且表面应力和应变方向 的异同也会影响表面预熔化的进程. 关键词： 表面预熔化 热力学熔点 表面应力 分子动力学     

Liquid-liquid critical point in heavy water

According to the liquid-liquid critical-point hypothesis about water, two liquid waters exist at low temperatures and are supposed to be merged at a critical point. The low-temperature metastable melting curves of D2O ices have been measured. It is found that the melting curve of D2O ice III is smoothly curved around 25 MPa and 238 K, whereas the melting curve of D2O ice IV undergoes an abrupt change of slope at 100 MPa and 220 K. This is consistent with the existence of a liquid-liquid critical point in the region between the melting curve of D2O ice III and the melting curve of D2O ice IV.     

Thin liquid layers in shear: non-Newtonian effects

When shear flow is generated in molecularly thin liquid films of simple liquids confined between two parallel plates, the effective viscosity of the liquid increases by many orders of magnitude compared to its bulk value. Non-Newtonian effects such as shear thinning with a universal power law exponent of are observed in experiments and computer simulations. We present a simple model of these phenomena based on shear melting of solid-like layers induced by the strong coupling with the crystalline walls.     

Estimation of the bcc-fcc-liquid triple point of iron

The bcc-fcc-liquid triple point is estimated by means of the dislocation theory of melting. A simple relation between the triple point temperature and pressure is derived and applied to iron. The theoretical result is in agreement with experiment within an error of 10%.     

Superheating and solid-liquid phase coexistence in nanoparticles with nonmelting surfaces

We present a phenomenological model of melting in nanoparticles with facets that are only partially wet by their liquid phase. We show that in this model, as the solid nanoparticle seeks to avoid coexistence with the liquid, the microcanonical melting temperature can exceed the bulk melting point and that the onset of coexistence is a first-order transition. We show that these results are consistent with molecular dynamics simulations of aluminum nanoparticles which remain solid above the bulk melting temperature.     

液态结构与性质关系Ⅲ——剩余键理论模型

利用剩余键的思想, 通过数学推导, 建立定量描述金属熔体结构与黏度关系的物理模型, 提出黏度的微观结构变化特性为熔体剩余键结构尺寸d的演变; 应用建立的模型理论计算液相线以上一定温区镁熔体和铝熔体的运动黏度, 得到函数关系式分别为v_Mg=3.17×10^-7+3.04×10^-7· d和v_Al=1.65×10^-7+1.05×10^-7·d, 这与采用坩埚扭摆振动法的实验测量结果相符合. 该模型从化学结合键角度揭 示了金属熔体的结构微观不均匀性及其黏度的微观物理本质, 为金属熔体黏度的理论计算提供了一种新的途径. 这对于深入认识液态金属的微观结构及其与宏观物性之间的关系具有重要意义.     

Melting of silicon

Near the melting point of silicon, it is shown that the number of intrinsic defects increases drastically. This is further enhanced in the presence of an electron-hole plasma. Also, the migration energy of the vacancies is calculated to decrease near the melting point. This supports the basic assumptions of the dislocation theory of melting.     

A 6-site force field for succinonitrile

A 6-site succinonitrile force field has been developed. The model has produced proper proportions of the three succinonitrile conformers, which is necessary to avoid the thermal contraction of the plastic crystal phase around the melting point. The solid and liquid densities are about 1% lower or higher than the experimental values. The melting point of the model has been adjusted using the Gibbs–Duhem integration method. The theoretical melting point is in good agreement with experiment.     

Atomic mechanism of homogeneous melting of bcc Fe at the limit of superheating

Atomic mechanism of homogeneous melting of bcc Fe is studied via monitoring spatiotemporal arrangements of the liquid-like atoms, which are detected by the Lindemann criterion of melting, during the heating process. Calculations are performed by molecular dynamics (MD) simulations. Calculations show that liquid-like atoms occur randomly in the crystalline matrix at temperature far below the melting point due to local instability of the crystalline lattice. Number of liquid-like atoms increases with increasing temperature and they have a tendency to form clusters. Subsequently, a single percolated liquid-like cluster is formed in the crystalline model and at the melting point 99% atoms in the model become liquid-like to form a liquid phase. Melting is also accompanied by the sudden changes in various static and thermodynamic quantities. However, total melting is reached just at the point above the melting one. Three characteristic temperatures of the homogeneous melting of bcc Fe are determined.     

Ionic liquid analogous formed from magnesium chloride hexahydrate and its physico-chemical properties

In this paper, a homogeneous, colorless ionic liquid analogous containing choline chloride and magnesium chloride hexahydrate is reported. The structure of the ionic liquid analogous is preliminarily investigated by Fourier transform infrared spectroscopy (FTIR). It is shown that the magnesium chloride hexahydrate bonds via hydrogen bonds with choline chloride. The physico-chemical properties of the ionic liquid analogous such as melting point, viscosity, conductivity and density are measured as a function of temperature and composition. A straight line equation is used to fit the density data while the Arrhenius equation is used to fit both viscosity and conductivity. The thermal expansion coefficients (r), the molar Gibbs energy of activation (ΔG*) for viscous flow, the molar enthalpy of activation (ΔH*) and the molar entropy of activation (ΔS*) for viscous flow have been calculated.     

Modeling of Ice-Water Phase Change in Horizontal Annulus Using Modified Enthalpy Method

Phase change in ice-water systems in the geometry of horizontal cylindrical annulus with constant inner wall temperature and adiabatic outer wall is modeled with an enthalpy-based mixture model. Solidification and melting phenomena under different temperature conditions are analyzed through a sequence of numerical calculations. In the case of freezing of water, the importance of convection and conduction as well as the influence of cold pipe temperature on time for the complete solidification is examined. As for the case of melting of ice, the influence of the inner pipe wall temperature on the shape of the ice-water interface, the flow and temperature fields in the liquid, the heat transfer coefficients and the rate of melting are analyzed. The results of numerical calculations point to good qualitative agreement with the available experimental and other numerical results.