Towards Predicting the Sequential Appearance of Zeolitic Imidazolate Frameworks Synthesized by Mechanochemistry

We use computational materials methods to study the sequential appearance of zinc-based zeolitic imidazolate frameworks (ZIFs) generated in the mechanochemical conversion process. We consider nine ZIF topologies, namely RHO, ANA, QTZ, SOD, KAT, DIA, NEB, CAG and GIS, combined with the two ligands 2-methylimidazolate and 2-ethylimidazolate. Of the 18 combinations obtained, only six (three for each ligand) were actually observed during the mechanosynthesis process. Energy and porosity calculations based on density functional theory, in combination with the Ostwald rule of stages, were found to be insufficient to distinguish the experimentally observed ZIFs. We then show, using classical molecular dynamics, that only ZIFs withstanding quasi-hydrostatic pressure P ≥ 0.3 GPa without being destroyed were observed in the laboratory. This finding, along with the requirement that successive ZIFs be generated with decreasing porosity and/or energy, provides heuristic rules for predicting the sequences of mechanically generated ZIFs for the two ligands considered.     

静压下Znse／Zn_（1－x）Cd_xSe应变超晶格的光致发光研究

本文首次在室温和０—２．５ＧＰａ静压范围内研究了Ｚｎｓｅ／Ｚｎ０．２６Ｃｄ０．２６Ｓｅ应变超晶格的静压光致发光，观察到了室温条件下的超晶格阱层的重空穴激子跃迁随压力的亚线性变化的特性．经过计算机拟合实验数据得到了一阶和二阶压力系数．理论计算得到的一阶压力系数与实验得到的压力系数符合得较好。     

Comparing analytical and numerical solution of nonlinear two and three‐dimensional hydrostatic flows

New test cases for frictionless, three‐dimensional hydrostatic flows have been derived from some known analytical solutions of the two‐dimensional shallow water equations. The flow domain is a paraboloid of revolution and the flow is determined by the initial conditions, the nonlinear advective terms, the Coriolis acceleration and by the hydrostatic pressure. Wetting and drying is also included. Some specific properties of the exact solutions are discussed under different hypothesis and relative importance of the forcing terms. These solutions are proposed for testing the stability, the accuracy and the efficiency of numerical models to be used for simulating environmental hydrostatic flows. The computed solutions obtained with a semi‐implicit finite difference—finite volume algorithm on unstructured grid are compared with the corresponding analytical solutions in both two and three space dimension. Excellent agreement are obtained for the velocity and for the resulting water surface elevation. Comparison of the computed inundation area also shows a good agreement with the analytical solution with degrading accuracy observed when the inundation area becomes relatively large and for long simulation time. Copyright © 2006 John Wiley & Sons, Ltd.     

Founding editor Dr Philip M. Gresho

A numerical technique is presented for the approximation of vertical gradient of the non‐hydrostatic pressure arising in the Reynolds‐averaged Navier–Stokes equations for simulating non‐hydrostatic free‐surface flows. It is based on the Keller‐box method that take into account the effect of non‐hydrostatic pressure with a very small number of vertical grid points. As a result, the proposed technique is capable of simulating relatively short wave propagation, where both frequency dispersion and non‐linear effects play an important role, in an accurate and efficient manner. Numerical examples are provided to illustrate this; accurate wave characteristics are already achieved with only two layers. Copyright © 2003 John Wiley & Sons, Ltd.     

等静压诱导的PbLa(Zr,Sn,Ti)O3陶瓷铁电-反铁电相变性能研究

 研究了等静压诱导掺镧La的Pb(Zr,Sn ,Ti)O₃（PLZST）陶瓷材料的铁电-反铁电相变和介电压谱,结果发现介电压谱具有明显的扩散相变和频率弥散的特点,这一现象有利于拓宽人们对压力诱导的多组元弛豫型铁电体的扩散相变行为的认识和理解。     

Technology and equipment for hydrostatic treatment of materials

Abstract

The main requirements of the quality of products are the homogeneity of technological and service properties, the improved characteristics of strength and plasticity, endurance and brittle failure resistance. In recent years many investigations into developing the High Hydrostatic Pressure Technologies (HHPT) and equipment to meet these requirements have been carried out by scientific schools of Academicians, L. F. Vereshchagin, G. V. Kurdyumov, A. I. Tselikov and A. A. Galkin in the USSR. The physical basis of these technologies is represented by the plastic deformation effects under high pressure: material plasticization’, strain ageing², decrease of a carbide inhomogeneity³, use of a liquid as a machining tool⁴ etc. HHPT are widely spread and especially promising in metallurgy as the ferrous metals account for more than 96% of the total structural material consumption in machine building, while assortment of products is about 5000 profile sizes of bars, 30 000 profile sizes of tubes, 50 000 types of metalware.     

High hydrostatic pressure ESR manostats

Abstract

Two high pressure X-band ESR resonators for sensitive measurements are described. Both systems have 100 kHz internal modulation coils and can cooperate with any standard ESR spectrometer. These cavities operate in two different temperature and pressure ranges: 77–400 K, up to 0.8 GPa and liquid helium temperature range, up to 1 GPa, respectively. Additionally, the cavity operating in the 77–400 K temperature range enables Photo-ESR measurements to be carried out.     

Structural and kinetic aspects of hydrostatic pressure effect on polymer network formation

Abstract

Effect of hydrostatic pressure up to 250 MPa on structurization kinetics and morphology of network polymers based on epoxy oligomers has been studied using the methods of measurements of resistivity and optical microscopy.     

Physical principles of plastification of solid bodies under pressure and their application to hydrostatic treatment of materials

Abstract

An attempt is made to formulate the physical causes of the solid body plastification at deformation under high hydrostatic pressures. The nature of critical pressures above which the character of the given process changes qualitatively is discussed in this work.     

Structural and kinetic aspects of hydrostatic pressure effect on polymer network formation

Abstract

Effect of hydrostatic pressure up to 250 MPa on structurization kinetics and morphology of network polymers based on epoxy oligomers has been studied using the methods of measurements of volume resistivity and optical microscopy.