SYNTHESIS AND CHARACTERIZATION OF KINETICALLY STABILIZED 1,3-DIPHOSPHACYCLOBUTENE DERIVATIVES

1-(2,4,6-Tri-tert-butylphenyl)-2-phosphaethyne (1) was allowed to react with 0.5 equiv of an alkyllithium and subsequently with an alcohol to afford a bulky 1,3-diphosphacyclobutene, and its structure and coordination properties on transition metals were investigated. On the other hand, 1 was allowed to react with an alkyllithium and iodomethane to form a stable biradical, 1,3-diphosphacyclobutane-2,4-diyl.     

Residual‐based artificial viscosity for simulation of turbulent compressible flow using adaptive finite element methods

In this paper, we present a finite element method with a residual‐based artificial viscosity for simulation of turbulent compressible flow, with adaptive mesh refinement based on a posteriori error estimation with sensitivity information from an associated dual problem. The artificial viscosity acts as a numerical stabilization, as shock capturing, and as turbulence capturing for large eddy simulation of turbulent flow. The adaptive method resolves parts of the flow indicated by the a posteriori error estimates but leaves shocks and turbulence under‐resolved in a large eddy simulation. The method is tested for examples in 2D and 3D and is validated against experimental data. Copyright © 2012 John Wiley & Sons, Ltd.     

Chaos in social learning with multiple true states

Most existing social learning models assume that there is only one underlying true state. In this work, we consider a social learning model with multiple true states, in which agents in different groups receive different signal sequences generated by their corresponding underlying true states. Each agent updates his belief by combining his rational self-adjustment based on the external signals he received and the influence of his neighbors according to their communication. We observe chaotic oscillation in the belief evolution, which implies that neither true state could be learnt correctly by calculating the largest Lyapunov exponents and Hurst exponents.     

ℋ︁‐LU factorization in preconditioners for augmented Lagrangian and grad‐div stabilized saddle point systems

The (mixed finite element) discretization of the linearized Navier–Stokes equations leads to a linear system of equations of saddle point type. The iterative solution of this linear system requires the construction of suitable preconditioners, especially in the case of high Reynolds numbers. In the past, a stabilizing approach has been suggested which does not change the exact solution but influences the accuracy of the discrete solution as well as the effectiveness of iterative solvers. This stabilization technique can be performed on the continuous side before the discretization, where it is known as ‘grad‐div’ (GD) stabilization, as well as on the discrete side where it is known as an ‘augmented Lagrangian’ (AL) technique (and does not change the discrete solution). In this paper, we study the applicability of ??‐LU factorizations to solve the arising subproblems in the different variants of stabilized saddle point systems. We consider both the saddle point systems that arise from the stabilization in the continuous as well as on the discrete setting. Recently, a modified AL preconditioner has been proposed for the system resulting from the discrete stabilization. We provide a straightforward generalization of this approach to the GD stabilization. We conclude the paper with numerical tests for a variety of problems to illustrate the behavior of the considered preconditioners as well as the suitability of ??‐LU factorization in the preconditioners. Copyright © 2010 John Wiley & Sons, Ltd.     

A moving particle semi‐implicit method for free surface flow: Improvement in inter‐particle force stabilization and consistency restoring

The moving particle semi‐implicit (MPS) method has been widely applied in free surface flows. However, the implementation of MPS remains limited because of compressive instability occurred when the particles are under compressive stress states. This study proposed an inter‐particle force stabilization and consistency restoring MPS (IFS‐CR‐MPS) method to overcome this numerical instability. For inter‐particle force stabilization, a hyperbolic‐shaped quintic kernel function is developed with a non‐negative and smooth second order derivative to satisfy the stability criterion under compressive stress state. Then, a contrastive study is conducted on the contradiction between the common understanding of the conventional MPS hyperbolic‐shaped kernel function and its performance. The result shows that the conventional MPS hyperbolic‐shaped kernel function can easily cause violent repulsive inter‐particle force and then lead to the compressive instability. Therefore, the first order derivative of the modified hyperbolic‐shaped quintic kernel function is recommended as the form of the contribution of the neighbor particles to achieve a more stable inter‐particle repulsive force. For consistency restoring, the Taylor series expansion and the hyperbolic‐shaped quintic kernel are combined to improve the accuracy of the viscosity and pressure calculation. The IFS‐CR‐MPS algorithm is subsequently verified by the inviscid hydrostatic pressure, jet impacting, and viscous droplet impacting problems. These results can be used for choosing kernel function and the contribution of neighbor particles in particle methods. Copyright © 2016 John Wiley & Sons, Ltd.     

The lifetime of CFC substitutes studied by a network trained with chaotic mapping modified genetic algorithm and DFT calculations

The hydrohaloalkanes have attracted much attention as potential substitutes of chlorofluorocarbons (CFCs) that deplete the ozone layer and lead to great high global warming. Having a short atmospheric lifetime is very important for the potential substitutes that may also induce ozone depletion and yield high global warming gases to be put in use. Quantitative structure–activity relationship (QSAR) studies were presented for their lifetimes aided by the quantum chemistry parameters including net charges, Mulliken overlaps, E _HOMO and E _LUMO based on the density functional theory (DFT) at B3PW91 level, and the C-H bond dissociation energy based on AM1 calculations. Outstanding features of the logistic mapping, a simple chaotic system, especially the inherent ability to search the space of interest exhaustively have been utilized. The chaotic mapping aided genetic algorithm artificial neural network training scheme (CGANN) showed better performance than the conventional genetic algorithm ANN training when the structure of the data set was not favorable. The lifetimes of HFCs and HCs appeared to be greatly dependent on their energies of the highest occupied molecular orbitals. The perference of the RMSRE comparing to RMSE as objective function of ANN training was better for the samples of interest with relatively short lifetimes. C₂H₆ and C₃H₈ as potential green substitutes of CFCs present relatively short lifetimes.     

RADIATION CHEMISTRY OF AMINOALKYITHIOIS

Abstract

Radiation chemistry of aminoalkylthiols and some derivatives (aminoalkyl-S-thiophosphates and aminoalkyl-S-thiosulfates among which are most effective radioprotectors) in aqueous solutions has been studied in order to establish the relation between the structure of these compounds and their radiation-chemical properties. Increase in the number of methylene groups between the sulfur atom and nitrogen atom in the aminothiol molecule from 2 to 4 and substitution of the amino group hydrogene by an alkyl radical has been found to be without appreciable effect both on the “spectra” of radiolisis products and rate constants for interaction of H, e^? _aq and OH with aminothiols     

Amplitude modulation control of escape from a potential well

We demonstrate the effectiveness of periodic amplitude modulations in controlling (suppressing and enhancing) escape from a potential well through the universal model of a damped Helmholtz oscillator subjected to an external periodic excitation (the escape-inducing excitation) whose amplitude is periodically modulated (the escape-controlling excitation). Analytical and numerical results show that this multiplicative control works reliably for different subharmonic resonances between the two periodic excitations involved, and that its effectiveness is comparable to those of different methods of additive control. Additionally, we demonstrate the robustness of the multiplicative control against the presence of low-intensity Gaussian noise.