Theoretical kinetic study of the reaction between dimethyl disulfide and OH radicals

The potential energy profile of the reaction between dimethyl disulfide and OH^? radicals is explored by utilizing ab initio and hybrid meta density functional theory methods. Having the energies and structural data of the stationary points, statistical rate theories, such as transition state theory and variable reaction coordinate-transition state theory, are employed to compute the overall rate constants, and discuss the mechanism and product channels. On the basis of the calculations, the overall rate coefficient is predicted to be 2.49?×?10^?10?cm³?molecule^?1?s^?1 at 298?K. It is found that in the most favorable pathway, the reaction proceeds via formation of the relatively unstable intermediate CH₃S^?(OH)SCH₃ decomposing rapidly to yield CH₃S^?+CH₃SOH.     

Usability of a cloud-based collaborative learning framework to improve learners’ experience

Computer-Supported Collaborative Learning (CSCL) is concerned with how Information and Communication Technology (ICT) might facilitate learning in groups which can be co-located or distributed over a network of computers such as Internet. CSCL supports effective learning by means of communication of ideas and information among learners, collaborative access of essential documents, and feedback from instructors and peers on learning activities. As the cloud technologies are increasingly becoming popular and collaborative learning is evolving, new directions for development of collaborative learning tools deployed on cloud are proposed. Development of such learning tools requires access to substantial data stored in the cloud. Ensuring efficient access to such data is hindered by the high latencies of wide-area networks underlying the cloud infrastructures. To improve learners’ experience by accelerating data access, important files can be replicated so a group of learners can access data from nearby locations. Since a cloud environment is highly dynamic, resource availability, network latency, and learner requests may change. In this paper, we present the advantages of collaborative learning and focus on the importance of data replication in the design of such a dynamic cloud-based system that a collaborative learning portal uses. To this end, we introduce a highly distributed replication technique that determines optimal data locations to improve access performance by minimizing replication overhead (access and update). The problem is formulated using dynamic programming. Experimental results demonstrate the usefulness of the proposed collaborative learning system used by institutions in geographically distributed locations.     

Phase transition and interface evolution of Al2O3/ZrO2 particles in plasma-sprayed coatings

Alumina and zirconia ceramic particles exhibit high hardness and excellent wear resistance at high temperature, and hence are used as ceramic reinforcement phases in some plasma sprayed coatings. In this study, the interface evolution of a zirconia/alumina eutectic ceramic and the phase transition of zirconia in a plasma-sprayed coating were investigated. Scanning electron microscopy and transmission electron microscopy combined with focused-ion beam and energy dispersive X-ray were used to analyze the microstructure and composition of the ceramic interface. The results showed that the eutectic ceramic particles consisted of alumina (outer) and columnar zirconia (inner) before and after the plasma spraying process. The inner zirconia part showed the martensitic transformation of t-type zirconia to stripe-like m-type zirconia. After the plasma spraying, the interface between alumina and zirconia changed significantly, which formed a new oxide layer. The phase transition mechanism in the ceramic particle and oxide layer formation mechanism at the alumina/zirconia interface were investigated.     

Two-agent two-machine flowshop scheduling with learning effects to minimize the total completion time

We study a two-agent scheduling problem in a two-machine permutation flowshop with learning effects. The objective is to minimize the total completion time of the jobs from one agent, given that the maximum tardiness of the jobs from the other agent cannot exceed a bound. We provide a branch-and-bound algorithm for the problem. In addition, we present several genetic algorithms to obtain near-optimal solutions. Computational results indicate that the algorithms perform well in either solving the problem or efficiently generating near-optimal solutions.     

Design of disturbance observer based on adaptive-neural control for large-scale time-delay systems in the presence of actuator fault and unknown dead zone

This article presents an adaptive neural compensation scheme for a class of large-scale time delay nonlinear systems in the presence of unknown dead zone, external disturbances, and actuator faults. In this article, the quadratic Lyapunov–Krasovskii functionals are introduced to tackle the system delays. The unknown functions of the system are estimated by using radial basis function neural networks. Furthermore, a disturbance observer is developed to approximate the external disturbances. The proposed adaptive neural compensation control method is constructed by utilizing a backstepping technique. The boundedness of all the closed-loop signals is guaranteed via Lyapunov analysis and the tracking errors are proved to converge to a small neighborhood of the origin. Simulation results are provided to illustrate the effectiveness of the proposed control approach.     

Delay compensated control of the Stefan problem and robustness to delay mismatch

This paper presents a control design for the one‐phase Stefan problem under actuator delay via a backstepping method. The Stefan problem represents a liquid‐solid phase change phenomenon which describes the time evolution of a material's temperature profile and the interface position. The actuator delay is modeled by a first‐order hyperbolic partial differential equation (PDE), resulting in a cascaded transport‐diffusion PDE system defined on a time‐varying spatial domain described by an ordinary differential equation (ODE). Two nonlinear backstepping transformations are utilized for the control design. The setpoint restriction is given to guarantee a physical constraint on the proposed controller for the melting process. This constraint ensures the exponential convergence of the moving interface to a setpoint and the exponential stability of the temperature equilibrium profile and the delayed controller in the norm. Furthermore, robustness analysis with respect to the delay mismatch between the plant and the controller is studied, which provides analogous results to the exact compensation by restricting the control gain.     

Real‐time monitoring by proton relaxometry of radical polymerization reactions of acrylamide in aqueous solution

The potential of time‐domain nuclear magnetic resonance (TD‐NMR) for the real‐time monitoring of solution radical polymerizations is demonstrated. A model system composed of a redox‐pair initiator system, acrylamide as monomer and water as solvent was investigated. A second‐generation continuous wave free precession technique was employed to measure the longitudinal relaxation time constant (T₁) of the samples throughout the polymerization reactions. This parameter was shown to be sensitive to the reactant feed free‐radical enhancement of the water molecule relaxation time, making it a good probe to monitor monomer conversion in real time in an automated, non‐destructive fashion. It was found that the T₁ value was better than the transverse relaxation time constant (T₂) for describing the evolution of the polymerization reactions, due to its greater sensitivity to paramagnetic effects. The TD‐NMR signal variation observed was linked to the formation, propagation and termination steps of the radical polymerization kinetics scheme. These first results may contribute to the application of real‐time monitoring of radical polymerization reactions employing low‐cost and robust TD‐NMR spectrometers. © 2018 Society of Chemical Industry     

Ab initio calculations of the NO2 fission for CL-20 conformers

NO₂ fission is regarded to be the most important initial decomposition process of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). In this study, four CL-20 conformers based on the ε-CL-20 were obtained after the optimization at m062x/cc-pvtz level, and the bond length, bond order and bond dissociation energy of the N-N bonds were examined to investigate the stability of these bonds. In addition, the rate constants and activation energy of the NO₂ fission were evaluated using the microcanonical variational transition state theory (μVT). The calculation results have shown that N-N bonds in the case of pseudo-equatorial and axial of nitro groups are the most stable and the least stable, respectively, by evaluating the bond length, bond order and minimum energy path (MEP). The NO₂ fission rate constants are affected by not only the stability of N-N bonds but also the repulsion forces from the other nitro groups, and the fission process for pseudo-equatorial positioning of nitro groups is easier to be accelerated due to the increase of the repulsion forces. The decomposition of CL-20 conformer may mainly originate from the fission of the pseudo-equatorial positioning of nitro groups, especially for CL-20 III conformer because of the significant low activation energy.     

Temperature- and frequency-dependent hysteresis scaling behaviour and phase transitions in a [001]c 0.73Pb(Mg1/3Nb2/3)O3-0.27PbTiO3 single crystal

The dielectric properties and bipolar polarization-electric field (P-E) and strain-electric field (S-E) dynamic hysteresis of a relaxor [001]_c 0.73Pb(Mg_1/3Nb_2/3)O₃-0.27PbTiO₃ (PMN-0.27PT) single crystal were investigated to reveal more details of the temperature-induced phase transitions. Different linear scaling relations for ferroelectric hysteresis area <A>, coercive field E_c, saturation polarization P_s and remnant polarization P_r versus temperature τ were measured in different temperature regions. For each measurement frequency f, all hysteresis parameters were found to decrease linearly with temperature in the temperature range of the single rhombohedral (R) phase or tetragonal (T) phase, and the rate of decrease in the T phase was observed to be much larger than the corresponding rate in the R phase. In the temperature range near the R-T phase transition, the exponent α in the power law <A>∝f ^α for the R phase was found to be smaller than that for the T phase, and the magnitude of α depended strongly on temperature when the crystal was in the R-T coexisting phase state. Our experimental and theoretical results indicate that the difference in the activation energy and dipole moment in the R and T phases may lead to the observed discrepancy for the P-E and S-E hysteresis behaviour in different temperature regions.     

MG410采煤机滚筒辅助叶片板的增设与应用

针对MG170/410-WD滚筒式采煤机在大倾角、仰角、“三软”煤层使用中遗漏在机道中的浮煤多、装煤效率低等问题,通过添加螺旋板数量对采煤机滚筒进行改造。改造后,在滚筒转速不变的情况下,提高抛煤效率,缩短了工作面割煤和工作面空顶时间,提高了装煤效率,从源头上降低了顶板管理的安全风险。