Cooling rate dependence and local structure in aluminum monatomic metallic glass

Abstract

The local atomic structure in aluminium monatomic metallic glass is studied using molecular dynamics simulations combined with the embedded atom method (EAM). We have used a variety of analytical methods to characterise the atomic configurations of our system: the Pair Distribution Function (PDF), the Common Neighbour Analysis (CNA) and the Voronoi Tessellation Analysis. CNA was used to investigate the order change from liquid to amorphous phases, recognising that the amount of icosahedral clusters increases with the decrease of temperature. The Voronoi analysis revealed that the icosahedral-like polyhedral are the predominant ones. It has been observed that the PDF function shows a splitting in the second peak, which cannot be attributed to the only ideal icosahedral polyhedron 〈0, 0, 12, 0〉, but also to the formation of other Voronoi polyhedra 〈0, 1, 10, 2〉 . Further, the PDFs were then integrated giving the cumulative coordination number in order to compute the fractal dimension (d_f).     

Diméthyl 3-benzyl-2-(4-méthyl-2,5-dioxoimidazolidin-1-yl)butanedioate

There are two symmetry-independent formula units of the title compound, dimethyl 3-benzyl-2-(4-methyl-2,5-di­oxo­imid­azol­idin-1-yl)­butane­dioate, C₁₇H₂₀N₂O₆, per cell. The two symmetry-independent molecules differ in their configuration and are diastereomers. This structural study confirms a new side reaction during the synthesis of seven-membered cyclopeptides. The stereochemistry of both diastereomers has been established.     

Effects of surface radiation on natural convection in a rayleigh-benard square enclosure: steady and unsteady conditions

Coupled laminar natural convection with radiation in air-filled square enclosure heated from below and cooled from above is studied numerically for a wide variety of radiative boundary conditions at the sidewalls. A numerical model based on the finite difference method was used for the solution of mass, momentum and energy equations. The surface-to-surface method was used to calculate the radiative heat transfer. Simulations were performed for two values of the emissivities of the active and insulated walls (ɛ₁=0.05 or 0.85, ɛ₂=0.05 or 0.85) and Rayleigh numbers ranging from 10³ to 2.3×10⁶ . The influence of those parameters on the flow and temperature patterns and heat transfer rates are analyzed and discussed for different steady-state solutions. The existing ranges of these solutions are reported for the four different cases considered. It is founded that, for a fixed Ra, the global heat transfer across the enclosure depends only on the magnitude of the emissivity of the active walls. The oscillatory behavior, characterizing the unsteady-state solutions during the transitions from bicellular flows to the unicellular flow are observed and discussed.     

Dimensionality Effects on the Mixed Spin-1/2 and Spin-2 Blume-Capel Model: Renormalization Group Theory

We have used the real-space Migdal-Kadanoff renormalization group technique on d-dimensional hypercubic lattice to study the mixed spin-1/2 and spin-2 Blume-Capel model. First, we indicate a critical dimension d_C ≈?2.05, above and below which different topologies of phase diagrams occur. The phase diagrams have been plotted in the (crystal field, temperature) plane around d_C, in which there is a second-order phase transition. Moreover, using the variation of the free energy at low temperatures, we have established the ground-state phase diagrams in the (?/J, C/J) plane for d?<?d_C and d?≥?d_C. In particular, we have seen the appearance of two first-order transitions at very low temperatures by the use of the free energy and its isotherm derivative. A detailed analysis of fixed points and flow diagrams indicates that there is no tricritical point.

     

Éthyl 5‐méthylthio‐3‐(4‐nitrophényl)‐3a‐phényl‐3a,4‐dihydro‐3H‐[1,2,4]­triazolo[4,3‐a][1,5]benzodiazépine‐1‐carboxylate

Condensation of N‐p‐nitrophenyl‐C‐ethoxycarbonylnitril­im­ine with 2‐methylthio‐4‐phenyl‐3H‐1,5‐benzodiazepine leads to the title compound, C₂₆H₂₃N₅O₄S. It has been established that 1,3‐dipolar cycloaddition occurs on the C4 =N5 double bond of the 1,5‐benzodiazepine.     

Double-diffusive parallel flow induced in a horizontal Brinkman porous layer subjected to constant heat and mass fluxes: analytical and numerical studies

Fluid flow and heat and mass transfer induced by double-diffusive natural convection in a horizontal porous layer subjected to vertical gradients of temperature and concentration are studied analytically and numerically using the Brinkman-extended Darcy model. Both cases of rigid and free horizontal boundaries are examined in the present study. The parameters governing the problem are the Rayleigh number R_T, the Lewis number Le, the buoyancy ratio N, the Darcy number Da and the aspect ratio Ar. The analytical solution is based on the parallel flow approximation. The critical Rayleigh number corresponding to the onset of the parallel flow in this system is determined analytically as a function of Le, N and Da. For sufficiently small Da, both free and rigid boundaries yield results which are identical to those predicted by the Darcy model. The present investigation shows that there exists a region in the plane (N, Le) where the convective flow is not possible in the layer regardless of the Rayleigh and Darcy numbers considered. Received on 21 December 1998     

Evidence of Hydrogen Bonding in Stabilizing the Cone Conformation of a Monoalkylated Calix[4]arene. X-ray Structure of 25-[2-(ethoxy-1-p-toluene-sulfonate)phenyl]-26,27,28-trihydroxy calix[4]arene

The synthesis of25-[2-(ethoxy-1-p-toluene-sulfonate)phenyl]-26,27,28-trihydroxy calix[4]arene3 as a byproduct of the preparation of 1,3-dialkylated25,27-di-[2-(ethoxy-1p-toluene-sulfonate)phenyl]-26,28-dihydroxy calix[4]arene 2 is reported. Compound 3 is a monoalkylatedcalix[4]arene in the cone conformation. The X-ray structure of 3 showed that this conformation is stabilized by intramolecular hydrogen bonding.     

Natural convection in inclined rectangular enclosures with perfectly conducting fins attached on the heated wall

The natural convection heat transfer in inclined rectangular enclosures with perfectly conducting fins attached to the heated wall is numerically studied. The parameters governing this problem are the Rayleigh number (10²≤Ra≤2×10⁵), the aspect ratio of the enclosures (2.5≤A=H′/L′≤∞), the dimensionless lengths of the partitions (0≤B=?′/L′≤1), the aspect ratio of micro-cavities (A≤C=h′/L′≤0.33), the inclination angle (0≤φ≤60^°) and the Prandtl number (Pr=0.72). The results indicate that the heat transfer through the cover is considerably affected by the presence of the fins. At low Rayleigh numbers, the heat transfer regime is dominated by conduction. When B≈0.75 and C≈0.33, the heat transfer through the cold wall decreases considerably. This trend is enhanced when the enclosure is inclined. Useful engineering correlations are derived for practical applications.     

Calixcrown Binding to Caesium – X-Ray Structural Determination of a 1,3-Alternate Calix[4]arenebiscrown-7 Ligand

The crystal structure of calix[4]biscrown-7, 1, (C₅₂H₆₈O₁₄), (triclinic,space group P1, Z = 2, a = 11.115 (5), b = 11.710 (5), c = 18.990 (7)Å, = 85.12 (4), = 93.11 (5), = 91.01 (5)4°,V = 2458.9 ų, Rw = 0.0737 for 4170 observed, I 3 (I),reflections) has been determined. It is suggested that the polyether loopswith a radius of ca. 2.1 Å are too shallow to efficiently complex theCs⁺ cation (radius = 1.69 Å).