The concentration effect on the ‘hydrophobic’ and ‘hydrophilic’ behaviour around DMSO in dilute aqueous DMSO solutions. A computer simulation study

We have carried out a molecular dynamics study of dimethyl sulfoxide (DMSO) in water at 298 K at two different densities by simulating two different concentrations: 0.055 and 0.19 mole fraction. We have found an enhancement in the structure of water, an effect that becomes more pronounced as the concentration of DMSO increases. At both concentrations there is a well-defined hydration structure around the oxygen atom of DMSO, which is able to establish strong hydrogen bonds with surrounding water molecules. An increase in the concentration of DMSO depletes the solution of bulk water molecules, reducing the number of hydrogen bonds that water can have in the immediate vicinity of DMSO but increasing the strength of the hydrogen bonds made between the oxygen atom of DMSO and water. There is clear evidence of ‘hydrophobic’ hydration around the methyl groups of DMSO, which is enhanced as the concentration of DMSO increases.     

Heat transfer in lattice BGK modeled fluid

The thermal lattice BGK model is a recently suggested numerical tool aiming at solving problems of thermohydrodynamics. The quality of the lattice BGK simulation is checked in this paper by calculating temperature profiles in the Couette flow under different Eckert and Mach numbers. A revised lower order model is proposed to improve the accuracy and the higher order model is proved to be advantageous in this respect, especially in the flow regime with a higher Mach number.     

New developments in the field of piezothermal analysis

The solid transitions of C₂₁, C₂₃ and C₂₅ n-paraffins are examined from a piezothermal point of view. The paper is divided into two parts. The first is a report of the main features of a piezothermal analyzer when pressure scanning allows the continuous record of the expansivity as a function of pressure up to 5 Kilobars. Small samples are required and the scanning speeds vary from 0.3 to 16 Kilobars per hour. The second part describes the experimental procedure appropriate for solid state determinations. The resulting piezothermograms are presented and entropies of transformation are determined. A model allows a crude statistical approach giving the entropies of transformation with the correct order of magnitude. Problems related with phase transformations under a shearing stress are considered.

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Zusammenfassung Feststoffumwandlungen bei C₂₁, C₂₃ und C₂₅ n-Paraffinen wurden unter dem Gesichtspunkt der Piezowärme untersucht. Im ersten Teil vorliegender Arbeit werden die Haupteigenschaften eines piezothermischen Analysators beschrieben, bei dem durch Druck-Scanning die kontinuierliche Aufzeichnung des Ausdehnungsvermögens als Punktion des Druckes bis zu 5 kbar ermöglicht wird. Es werden nur kleine Proben benötigt, die Scanning-Geschwindigkeit variiert zwischen 0,3 und 16 kbar/h. Der zweite Teil beschreibt das geeignete experimentelle Verfahren zur Feststoffzustandsbestimmung. Die erhaltenen Piezothermogramme werden dargestellt und die Entropien der Umwandlung bestimmt. Ein Modell liefert eine grobe statistische Näherung, die die Entropien der Umwandlung in der richtigen Grö\enordnung liefert. Probleme in Zusammenhang mit Phasenumwandlungen bei Scherbeanspruchungen werden betrachtet.

     

室温下压致铁钴镍合金的bcc→hcp相变

 本文采用高压X光衍射方法在金刚石对顶压砧中在位地（in situ）研究了Fe₆₈Co₂₄Ni₈（wt%）合金在室温下的压致bcc→hcp结构相变和直到40.5 GPa的等温压缩行为。实验结果表明该合金在常压下为bcc结构，晶格常数a₀=(0.287 0±0.000 1) nm，体积V₀=(7.119±0.007) cm³/mol，密度ρ₀=(7.981±0.008) g/cm³；在20.9 GPa附近出现bcc→hcp结构相变，两相共存压力区约10 GPa，在此区域内有晶面间距d(002)_hcp=d(110)_bcc，且原子平面(002)_hcp//(110)_bcc，hcp相比bcc相体积减小(0.33±0.02) cm³/mol；高压相hcp结构的晶格参数比值c/a=1.608±0.004；相变后原子配位数的增加使得hcp相(002)平面内及(002)平面间的最近邻原子间距比bcc相最近邻原子间距分别增大约1.6%和0.5%；用Murnaghan状态方程对实验数据进行最小二乘法拟合，得到bcc相B₀=(130±13) GPa，B₀'=12.6±0.5；hcp相V₀=(6.62±0.04) cm³/mol，B₀=(243±21) GPa，B₀'=6.8±0.3；对于该合金的bcc→fcp相变时的结构转变机制做了详细的讨论。     

Classical limit of relativistic quantal system with attractive Coulomb interaction

Using the appropriate harmonic oscillator states and reasonable approximations, we construct coherent wavepackets corresponding to the solutions of the Klein-Gordon equation for the attractive potentialV(r)=−k/r, k>0, in two and three space dimensions. We deduce the corresponding classical limit in two dimension by requiring that the expectation value 〈r〉 of the radial variable is large. In the case of three dimensions, besides the condition of large 〈r〉, we make the uncertainty Δr=[〈r ²〉 − 〈r〉²]^1/2 a minimum with respect to certain parameter of the wavepacket. We then investigate the trajectory traversed by the wavepacket in the classical limit. We find that the classical limit of this relativistic quantal problem gives, in the leading order, the same expression for the rate of motion of the perihelion as that given by the solution of the corresponding special relativistic classical dynamical problem. We also briefly discuss some of the subtle aspects of the classical limit of the relativistic quantal system, in general.     

Multibody dynamics of aircraft occupants seated behind interior walls

To improve aircraft crash safety, conditions critical to occupants survival during a crash must be known. In view of the importance of this problem, studies of post-crash dynamic behavior of victims are necessary in order to reduce severe injuries. In this study, crash dynamics program SOM-LA/TA, incorporating a dynamic model of the human body with a finite element model of the seat structure was used. Modifications were performed in the program for reconstruction of an occupant's head impact with the interior walls or bulkhead. A viscoelastic-type contact force model was used to represent the compliance characteristics of the bulkhead. Correlated studies of analytical simulations with impact sled test results were accomplished. A parametric study of the coefficients in the contact force model was then performed in order to obtain the correlations between the coefficients and the Head Injury Criteria. A measure of optimal values for the bulkhead compliance and displacement requirements was thus achieved in order to keep the possibility of a head injury as little as possible. This information could in turn be used in the selection of suitable materials for the bulkhead, instrument panel, or interior walls of an aircraft.     

Topochemically Controlled Redox Reactions in the System In/Sn/Cl

The difference in reactivity of the two modifications of InCl in solid state reactions with SnCl₂ is discussed. It is explained on the basis of semi‐empirical and ab initio calculations giving the density of states diagrams of InCl and the energies of possible disproportionation reactions. Their general features are discussed on the basis of a simple bonding picture for open‐packed structures involving inert pair elements. A detailed analysis of the DOS distribution allows to pinpoint the observed redox instability to a specific structural feature of α‐InCl.     

Molecular dynamics simulation of entropy and surface tension for grain boundary of α-Fe

The grain boundary is an interface and the surface tension is one of its important thermodynamic properties. In this paper, the surface tension of the ∑9 grain boundary for α-Fe at various temperatures and pressures is calculated by means of Computer Molecular Dynamics (CMD). The results agree satisfactorily with the experimental data. It is shown that the contribution of entropy to surface tension of grain boundary can be ignored. The project supported by the National Natural Science Foundation of China and the Science Foundation of Chinese Academy of Sciences.     

极性晶体外表面电子的量子像势及其极化子的基态能量

本从与真空接触的存在二支声子的半无限极性晶体表面附近极化子的哈密顿算符入手，应用二支模型理论，分别对GaAs和ZnO两种材料计算了外表面电子的量子像势及其极化子的基态能量，计算结果表明，利用二支模型理论求出的外表面极化子的基态能量与利用一支模型理论求出的外表在面极化子的基态能量相差较大，对GaAs，误差约为31.1%, 对ZnO，误差约为14.8%。