Structure, dsingle-particle and many-particle coefficients of Lennard—Jones liquid Al

We investigate the effects of temperature and density on the single-particle and many-particle coefficients as well as on the structures of homogenous systems in which the particles are assumed to interact via a continuous soft sphere potential in the microcanonical ensemble. The pair distribution function and therefore the structures of the systems studied are affected by temperature close to and above the melting point through migrations of atoms from the first shell in the pair distribution function. The dynamics of atomic pairs in the short-time regime in liquid aluminium may be said to be governed by the potential of mean force, which depends on the static structure of liquid Al at all investigated temperatures. A polynomial dependence ofD on density and temperature was observed in contradiction to Arrhenius law. The shear viscosities of the systems studied are largely nonlinear. It was observed that the soft sphere potential used in our calculations overestimates the Stoke-Einstein relation.     

Structures and autocorrelation functions of liquid Al and Mg modelled via Lennard-Jones potential from molecular dynamics simulation

The structures and autocorrelation functions of Al and Mg in the liquid state are investigated through the pair distribution functiong(r), the diffusion coefficients as well as the shear viscosity via the Green-Kubo and Einstein relations. From the structure and the Enskog relation we determined the frequency of collisions of atoms in the first shell ofg(r) in the systems. We also discovered that the packing fraction of Lennard-Jones liquids should be approximately half the reduced density value. This approximation is accurate to within 99%. The temperature dependence of the pair distribution function and the atomic mean square displacement are investigated by performing simulations at various experimental temperatures and corresponding densities. The structures of the systems are affected by temperature via movements of atoms in the first minimum ofg(r). The Lennard-Jones model shows that density dependence of the shear viscosity is in agreement with what is expected of simple liquids in the range of investigated temperatures and densities. In the gas limit, the Stoke-Einstein relationDη =K _BT /2πσ is grossly overestimated by Lennard-Jones model. This could not be attributed to deficiencies in the model, as other investigators using first principle method could not obtain the gas limit of the Stoke-Einstein relation.     

Structural properties of low-density liquid alkali metals

The static structure factors of liquid alkali metals have been modelled at temperatures close to their melting points and a few higher temperatures using the reverse Monte Carlo (RMC) method. The positions of 5000 atoms in a box, with full periodicity, were altered until the experimental diffraction data of the structure factor agrees with the associated model structure factor within the errors. The model generated is then analysed. The position of the first peak of the pair distribution function g(r) does not show any significant temperature dependence and the mean bond lengths can be approximated within an interval of 3.6–5.3 Å, 4.5–6.6 Å, 4.8–6.7 Å and 5.1–7.3 Å for Na, K, Rb and Cs respectively. The cosine bond distributions show similar trend with the flattening up of the first peak with increase in temperature. In addition, the coordination numbers of these liquid metals are high due to the presence of non-covalent bonding between them. On the average, we surmise that the coordination number decreases with increase in temperature     

Applications of the Stell–Hemmer Potential to Understanding Second Critical Points in Real Systems

We consider the novel properties of the Stell–Hemmer core-softened potentials. First we explore how the theoretically predicted second critical point for these potentials is related to the occurrence of the experimentally observed solid–solid isostructural critical point. We then discuss how this class of potentials can generate anomalies analogous to those found experimentally in liquid water.     

Dynamical properties of Ag-Cu binary alloy from molecular dynamics simulation

Molecular dynamics simulations (MD) of dynamical properties of molten binary Ag-Cu alloy is presented at various temperature above the eutetic temperature. Atoms in the system have been modelled through an interatomic Lennard-Jones potential interaction. The structure, through the effective pair distribution function allows to determine the Enksog collision frequency as well as the coordination of atoms in the first shell. The surface traction, which is the force per unit area between the species shows a long separation oscillation about the value zero, while the collision frequency of pairs of atoms increase with increasing temperature. The adhesion energy between components found to be 3.4178 J/m². In agreement with theory, we found a decrease in surface tension of Ag-Cu alloy as temperature increases. Separation of atoms pairs in the first shell might be responsible for a non linear relationship found between temperature and coordination number in present calculations.     

Adsorption of fluids on solid surfaces: A route toward very dense layers

Adsorption of Xe on single planar walls is investigated in the frame of a density functional theory. The strength of the adsorbate-substrate attraction is changed by considering surfaces of Cs, Na, Li, and Mg. The behavior is analyzed by varying the temperature T (between the triple point T_t and the critical T_c) and the coverage Γ_?${\Gamma }_{?}$. The obtained adsorption isotherms exhibit a variety of wetting situations. Density profiles are reported. It is shown that for strongly attractive surfaces the adsorbed liquid becomes very dense reaching densities characteristic of solids.     

借助单摆阻尼振动实验解释台风掀屋顶现象

根据单摆在垂直于风速方向做自由阻尼振动的原理,用房屋模型做模拟实验,测得单摆做阻尼振动的时间,确定了台风经过房屋时开窗和闭窗的两种情况下,屋顶及窗口处风速大小的定性关系;推得其振动周期随风速增大而增大的定性结论;指出屋内压强的变大是台风掀屋顶现象的主要原因。     

Thermodynamic perturbation theory for the (12-6-n) fluids

A perturbation method in which attractive forces are taken as perturbation of the repulsive (reference) forces is applied to calculate the thermodynamic properties of (12-6-n) fluids in terms of the properties of hard-sphere fluid. The numerical values of the thermodynamic properties (free energy per particle, compressibility and excess internal energy) for a range of temperature and density are given for (12-6-8) fluids. Further, two perturbation schemes are adopted to evaluate the total radial distribution function using the EXP version of the optimized cluster theory (OCT). The numerical results are reliable as reported at two states (T* = 1·036,ρ* = 0·65 andT* = 0·719ρ* = 0·85) for the (12-6-8) fluid and the Lennard-Jones (12-6) fluid as well.     

Normalisation and assessment of neutron diffraction data from liquids

A couple of normalisation criteria have been proposed to assess liquid structure data over the past decade. In this paper, a critical examination of these and other plausible criteria is made. Neutron diffraction data from liquid krypton measured by Clayton and Heaton is used to study these criteria. It is shown that if the structure factorS (Q)=1+γ (Q) satisfies the Krogh-Moe relation, namely whereQ is the wavevector transfer andρ ₀ the mean atomic number density,S (Q) is properly normalised. Subjecting such data to the other criteria would reveal, however, the quality of data in so far as systematic errors and/or termination errors are concerned. If the data is measured with reasonable accuracy to sufficiently large values of the wavevector transfer all these criteria would assess the quality of the data to almost the same extent. This is established in this paper by improving and extending the liquid krypton data by procedures similar to that of Kaplow, Strong and Averbach and subjecting this revised data to the various criteria. It is concluded, thereby, that (i) one can study the neutron diffraction data from liquids using any of the criteria mentioned in the paper to improve the quality of the data and (ii) for normalisation purposes the simple relation {ie328-2} would suffice.     

Vitrification of a monatomic 2D simple liquid

A monatomic simple liquid in two dimensions, where atoms interact isotropically through the Lennard-Jones-Gauss potential [M. Engel, H.-R. Trebin, Phys. Rev. Lett. 98, 225505 (2007)], is vitrified by the use of a rapid cooling technique in a molecular dynamics simulation. Transformation to a crystalline state is investigated at various temperatures and the time-temperature-transformation (TTT) curve is determined. It is found that the transformation time to a crystalline state is the shortest at a temerature 14% below the melting temperature T _m and that at temperatures below T _v ≡ 0:6T _m the transformation time is much longer than the available CPU time. This indicates that a long-lived glassy state is realized for T ≤ T _v .      

Phase transitions in simple models of rod-like and disc-like micelles

The interplay of interactions between micelles, and the aggregation of these micelles into large, highly anisotropic micelles, is studied. Simple, hard-body, models of rod-like and disc-like micelles are used, which allows us to apply fundamental measure theory to determine the free energy. Then we study the phase transition from the fluid phase to a liquid crystalline phase. We find that aggregation induces a strongly first order transition from a fluid phase of small micelles to a close packed liquid crystalline phase of infinitely large micelles. Received: 3 December 1997     

多组元液体混合物的理论极限过热度

1引言纯物质液体的极限过热度问题研究，已引起人们充分重视。通常研究液体过热的方法分为热力学极限和动力学极限过热度方法。但这两种方法并不能真正确定液体的极限过热度。为此，本文作者之一提出了一个假说，并从统计热力学涨落理论出发，建立了一个确定液体极限过热度的新方法山。文献［2］中的计算证实了新方法的正确性。一定条件下，当多组元液体混合物中发生核化时，存在与纯质液体核化不同的效应，即气相也是混合物。气核内部各组元成份通常与液体对应组元的成份不同。其原因在于不同组元具有不同挥发性。因此，相平衡条件必须包括…     

溶液中金属元素的激光诱导击穿光谱

利用激光击穿光谱的方法对水溶液样品中的金属元素进行定性和定量分析。分别采用竖直喷流(口径0.5 mm)和静止液面两种样品采样模式,针对不同质量浓度的Cd,Fe,Al和Pb元素进行了检测分析并得到了其定标曲线(线性拟合相关度基本在0.99以上),初步确定了4种元素在喷流模式下的检测限为0.206 5(Cd),0.147 6(Fe),0.061 9(Al)和0.200 9(Pb)g/L;静止液面模式下的检测限为0.050 1(Cd),0.0239(Fe),0.014 8(Al)和0.006 9(Pb)g/L。实验所得的结果为检测工业废水中金属元素的含量提供了依据。     

Phase behaviour of hyperbranched polymers in demixed solvents

Hyperbranched polymers have attracted increased interest because of their tunable properties, which are affected by their architecture and a wide range of different functional groups. Many applications of hyperbranched polymers have been proposed based on their liquid–liquid phase behaviour. In recent years, the Lattice Cluster Theory (LCT) has been used to consider the impact of the architecture on the phase behaviour of hyperbranched polymers. In the theoretical framework of the LCT, the chain architecture is included in the Helmholtz energy, so all derived properties are influenced by polymer architecture. Until now, the application of the LCT in the field of hyperbranched polymers has been limited to ternary systems composed of one polymer with an arbitrary chain structure, one trimer and one solvent. This paper aims to extend the LCT to a ternary system that includes two polymers with an arbitrary chain structure and one solvent occupying one lattice site. In contrast to previous studies, the ternary system consists of Boltorn H20?+?butan-1-ol?+?water, where all of the binary subsystems show demixing behaviour. Whereas experimental data are reported in the literature for the binary subsystems Boltorn H20?+?water and butan-1-ol?+?water, no experimental information is available for the binary subsystem Boltorn H20?+?butan-1-ol. Therefore, the phase behaviour of this subsystem was measured using the visual method. The paper discusses the possibility of predicting the ternary phase behaviour with the LCT in combination with the modified Wertheim theory based on knowledge of the phase behaviour of the corresponding binary subsystems. To verify the theoretical results, the ternary phase equilibria at constant temperature were also measured. In addition, the dependence of the thermodynamic properties on the special production lot of the commercially available Boltorn H20 is discussed.