1,4-Addition of benzene to a dihydrocyclopent[a]indene diradical: synthesis and DFT study

Photochemical cyclization of compound 1, a homoenediyne (-CCC=CCH2CC-) bearing two ethynylanthracene chromophores, yields two isomeric dihydrocyclopent[a]indene ring systems, spiro-fused to the 9-position of a 9,10-dihydroanthracene moiety. Evidence of a photochemically initiated diradical cyclization pathway is proposed on the basis of (i) hydrogen abstraction from reaction with 1,4-cyclohexadiene (1,4-CHD) and (ii) the observation of 1,4-addition of benzene (solvent). The reaction was further analyzed by a complete density functional theory (DFT) study, using an unrestricted approach (UBLYP) with a 6-31G* basis set for the open-shell triplet states of the reactants, products, and diradical intermediates to model the photochemical nature of observed transformation. A mechanism detailing the observed cyclization/addition reaction is proposed.     

Relationship between refined Griffith criterion and power laws for cracking

Rice [J. Mech. Phys. Solids 26 (1978) 61] proposes a refined Griffith criterion, at any local crack front, where G is the Irwin's energy release rate, γ is the surface free energy and is the rate of crack advance. The refined version implies that the entropy production inequality should holds locally rather than globally from the thermodynamic point of view. Within the irreversible thermodynamic framework developed by Rice [J. Mech. Phys. Solids 19 (1971) 433; Constitutive Equations in Plasticity, 1975, p. 23], it is revealed in this paper that the entropy production inequality holds for each internal variable if its rate is a homogeneous function in its conjugate force. It is further shown that widely-used power laws for crack growth are just certain homogeneous kinetic rate laws, so it is concluded that the power laws directly lead to the refined Griffith criterion.     

Precision measurement of Fe concentration in dolomites using radioisotope X-ray fluorescence

A series of dolomite bore hole samples have been analyzed for their iron content using radioisotope X-ray fluorescence. A precision of ±0.1%, as specified for oil and gas exploration, has been met using a non-destructive sample preparation technique, energy dispersive detector,¹⁰⁹Cd source and a micro-computer based data acquisition and reduction system. Sample and standard preparation procedures are discussed.     

Numerical and empirical approach in predicting the penetration of a concrete target by an ogive-nosed projectile

This paper demonstrates the application of both numerical simulation and empirical equation in predicting the penetration of a concrete target by an ogive-nosed projectile. The results from the experiment performed by Gran and Frew [In-target radial stress measurements from penetration experiments into concrete by ogive-nose steel projectiles, Int. J. Impact Eng. 19 (8) (1997) 715–726] are used as a benchmark for comparison. In the numerical simulations a 3.0-caliber radius-head steel ogival-nose projectile with a mass of 2.3 kg is fired against cylindrical concrete target with a striking velocity of 315 m/s. The simulation, performed using AUTODYN 2-D, assesses three numerical schemes, namely Langrange, Euler–Lagrange coupling and smooth particles hydrodynamics SPH–Lagrange coupling, in predicting the maximum depth of penetration and the radial stress–time response of the concrete target. When assessing the three solution techniques we hypothesize that the effect of strain rate on strength for the concrete target does not adversely affect the prediction on the maximum depth of penetration and the radial stress–time response of the concrete target. In the empirical approach the penetration equation developed by Forrestal et al. [An empirical equation for penetration depth of ogive-nose projectiles into concrete targets, Int. J. Impact Eng. 15 (4) (1994) 395–405] is used to determine the maximum depth of penetration and the deceleration–time response. The deceleration–time response for the projectile using the empirical approach is compared with those obtained from the numerical simulations. Results from both the numerical and empirical approaches are consistent. The calculated depth of penetration from both approaches yield relatively good agreement with that obtained from the experiment. The numerical simulations using each of the three numerical schemes are also able to reproduce the profiles from the radial stress measurements. Simulations using the SPH numerical scheme give the best overall agreement. The good overall agreement with the experimental radial stress measurements and consistent results between both empirical and numerical approach, enhanced the confidence in engineers and ballisticians when using these two approaches in complementing full-scale testing.     

Perturbation theory for the radial distribution function

Perturbation theory is used to consider expansions for the radial distribution function, g ₂(r), of a fluid with a soft core. We consider the Lennard-Jones (12, 6) potential and divide it into repulsive and attractive regions. In the repulsive region we expand the function exp (β u(r))g ₂(r) about a hard sphere value. For the first-order contribution of the attractive region we consider a simple approximation to the exact analytical expression. The resulting g ₂(r) is accurate at densities below about ρσ ³=0·5.