Superelectrophilic Activation of N‐Substituted Isatins: Implications for Polymer Synthesis,a Theoretical Study

The stability and reactivity of mono‐ and multi‐protonatred N‐substituted isatin derivatives were studied at PBE0/aug‐cc‐pvtz//PBE0/6‐31+G** level of theory in triflic acid (TFSA) solution. Calculations showed that the monocationic intermediates are the principal reactive species in the reaction of hydroxyalkylation of isatin derivatives in TFSA media. Electron‐withdrawing substituents on the nitrogen atom increase the reactivity of isatin‐containing electrophiles towards aromatic hydrocarbons, in accordance with their expected electronic influence. Steric factors also play an important role in the reactivity of isatin‐containing electrophiles, especially in the second reaction step, due to their more sterically hindered reactive center.

     

Kinetic Study of the Thermopolymerization of Furfuryl Methacrylate in Bulk by Mathematical Modeling. Part A: Simulation of Experimental Data and Sensitivity Analysis of Kinetic Parameters

Mathematical modeling of the thermopolymerization of FM and CMFMA was carried out using a cross‐linked kinetic model proposed for the photo‐initiated polymerization of acryl‐furanic compounds. In this model, the photochemical initiation step was substituted by a thermal one and it was assumed that the constant of radical termination was time‐dependent, which allowed the gel effect (Trommsdorff) at high monomer conversion to be simulated. Optimization of all kinetic constants was achieved and the results of simulation suitably fitted the experimental data of the monomer conversion. The contribution of each step in the mechanism and its dependence on the experimental conditions were estimated by a sensitivity analysis technique.

     

Allelomimesis as escape strategy of pedestrians in two-exit confinements

We study the efficacy of allelomimesis as an escape strategy of mobile agents (pedestrians) that aim to leave a two-exit room within the shortest possible time. Allelomimesis is the act of copying one’s kindred neighbors. To escape, an agent employs one of the following strategies: (1) It chooses its own route independently (non-copying, α=0), (2) It imitates the actions of its neighbors at all times (blind copying, α=1), or (3) It either copies or acts independently according to a certain probability that is set by the copying parameter . Not more than one agent could occupy a given room location. An agent’s knowledge of the two exit locations is set by its information content . When left alone, an agent with complete knowledge of the exit whereabouts (β=1) always takes the shortest possible path to an exit. We obtain plots of the (group) evacuation time T and exit throughput Q as functions of α and β for cases where the two exits are near (on same room side) and far (on opposite sides of room) from each other. For an isolated agent, T is inversely proportional to β. The chances of escape for an isolated agent with β≤0.2 are higher with adjacent exits. However, for an agent with β>0.4 the chance is better with opposite exits. In a highly occupied room (occupancy rate R=80%) with adjacent exits, agents with β>0.8 escape more quickly if they employ a mixed strategy of copying and non-copying (0.4<α<0.6). On the other hand, blind copying (α≈1) gives agents with β<0.1 a better chance of escaping from the same room. For the same α and R values, opposite exits allow faster evacuation for agents with β<0.1 due to the likelihood of streaming and the lower probability of exit clogging. Streaming indicates an efficient utilization of an exit and it happens when the arcs that are formed are smaller and arch interference is less likely. Allelomimesis provides a simple yet versatile mechanism for studying the egress behavior of confined crowds in a multi-exit room.     

Two-dimensional analytical subthreshold model of graded channel DG FD SOI n-MOSFET with gate misalignment effect

A two-dimensional (2-D) analytical subthreshold model is developed for a graded channel double gate (DG) fully depleted SOI n-MOSFET incorporating a gate misalignment effect. The conformal mapping transformation (CMT) approach has been used to provide an accurate prediction of the surface potential, electric field, threshold voltage and subthreshold behavior of the device, considering the gate misalignment effect to be on both source and drain side. The model is applied to both uniformly doped (UD) and graded channel (GC) DG MOSFETs. The results of an analytical model agree well with 3-D simulated data obtained by ATLAS-3D device simulation software.     

Modelling of change of the classifier separation characteristics by water injection into the apparatus

The investigation of the influence of additional water injection in a classifier on the particle separation process characteristics has been performed on the basis of numerical modelling. It has been shown that the increase in water injection velocity leads to the increase of both the cut size and the minimal value of separation curve. The change of the injector opening size influences only the minimum value of the separation function not altering the cut size at the specified water injection velocity.     

Localization and delocalization of energy in a Peyrard-Bishop chain

This paper studies energy localization conditions in lattices of the type proposed by Peyrard and Bishop. Homogeneous and inhomogeneous lattices are analyzed and the role of interfaces in the latter is emphasized. Simulations allowed us to identify critical energy values for the existence of localization. After a certain energy value, it is possible to observe the loss of energy localization along the chain.     

Topics in the theory of amorphous materials

In this Colloquium, I describe some current frontiers in the physics of semiconducting amorphous materials and glasses, including a short, but self-contained discussion of techniques for creating computer models, among them the quench from the melt method, the Activation-Relaxation Technique, the decorate and relax method, and the experimentally constrained molecular relaxation scheme. A representative study of an interesting and important glass (amorphous GeSe₃:Ag) is provided. This material is a fast-ion conductor and a serious candidate to replace current FLASH memory. Next, I discuss the effects of topological disorder on electronic states. By computing the decay of the density matrix in real space, and also computing well-localized Wannier functions, we close with a quantitative discussion of Kohn’s Principle of Nearsightedness in amorphous silicon.     

论FeCr合金辐照损伤的多尺度模拟

铁素体/马氏体钢具有优异的抗辐照肿胀和抗腐蚀能力,是聚变堆、ADS和四代堆结构材料重要候选者之一.多尺度模拟在核武器自辐照损伤、压力容器辐照脆化、医学材料辐照损伤等方面有着广泛的应用.国际上围绕F/M FeCr合金辐照损伤开展了大量的多尺度模拟工作.论文概述了F/M FeCr合金辐照损伤多尺度模拟研究现状及进展,并针对目前存在的某些问题提出了解决建议. 关键词： 铁素体/马氏体FeCr合金 辐照损伤 多尺度模拟     

基于神经网络的电火花线切割工艺目标建模

利用BP神经网络技术建立了电火花线切割加工工况参数与工艺目标间的预测模型.以脉冲宽度、脉冲间隙、峰值电流、间隙电压及工件厚度等工况参数为网络输入,加工效率和表面粗糙度等工艺目标为网络输出,通过用样本数据对网络的训练,实现了对工艺目标的预测.试验结果表明:所建预测模型能较好地反映线切割机床的工艺规律,实现对指定切割条件下加工效率和表面粗糙度的预测,最大预测误差小于10%.     

Controlled Space Radiation concept for mesh-free semi-analytical technique to model wave fields in complex geometries

Numerical modelling of the ultrasonic wave propagation is important for Structural Heath Monitoring and System Prognosis problems. In order to develop intelligent and adaptive structures with embedded damage detector and classifier mechanisms, detailed understanding of scattered wave fields due to anomaly in the structure is inevitably required. A detailed understanding of the problem demands a good modelling of the wave propagation in the problem geometry in virtual form. Therefore, efficient analytical, semi-analytical or numerical modelling techniques are required. In recent years a semi-analytical mesh-free technique called Distributed Point Source Method (DPSM) is being used for modelling various ultrasonic, electrostatic and electromagnetic wave field problems. In the conventional DPSM approach point sources are placed along the transducer faces, problem boundaries and interfaces to model incident and scattered fields. Every point source emits energy in all directions uniformly. Source strengths of these 360° radiation sources are obtained by satisfying interface and boundary conditions of the problem. In conventional DPSM modelling approach it is assumed that the shadow zone does not require any special consideration. 360° Radiation point sources should be capable of properly modelling shadow zones because all boundary and interface conditions are satisfied. In this paper it is investigated how good this assumption is by introducing the ‘shadow zone’ concept at the point source level and comparing the results generated by the conventional DPSM and by this modified approach where the conventional 360° radiation point sources are replaced by the Controlled Space Radiation (CSR) sources.