Computational studies on the radiative and nonradiative processes of luminescent N-heteroleptic platinum(II) complexes

Three N-heteroleptic Pt(II) complexes, [Pt(C^C)(O^O)] [O^O = acetylacetonate, C^C = 1-phenyl-1,2,4-triazol-5-ylidene (1), C^C = 4-phenyl-1,2,4-triazol-5-ylidene (2), C^C = 2-phenylpyrazine (3)] have been investigated with density functional theory (DFT) and time-dependent density functional theory (TDDFT). The radiative decay rate constants of complexes 1–3 have been discussed with the oscillator strength (f_n), the strength of spin–orbit coupling (SOC) interaction between the lowest energy triplet excited state (T₁) and singlet excited states (S_n), and the energy gaps between E(T₁) and E(S_n). To illustrate the nonradiative decay processes, the transition states between triplet metal-centered (³MC) and T₁ states have been optimized and were verified with the calculations of vibrational frequencies and intrinsic reaction coordinate (IRC). In addition, the minimum energy crossing points (MECPs) between ³MC and ground states (S₀) were optimized. At last, the potential energy curves relevant to the nonradiative decay pathways are simulated. The results show that complex 3 has the biggest photoluminescence quantum yield because the complex 3 has the biggest radiative decay rate constant and the smallest nonradiative decay rate constant in complexes 1–3.     

An overview on fault diagnosis and nature-inspired optimal control of industrial process applications

Fault detection, isolation and optimal control have long been applied to industry. These techniques have proven various successful theoretical results and industrial applications. Fault diagnosis is considered as the merge of fault detection (that indicates if there is a fault) and fault isolation (that determines where the fault is), and it has important effects on the operation of complex dynamical systems specific to modern industry applications such as industrial electronics, business management systems, energy, and public sectors. Since the resources are always limited in real-world industrial applications, the solutions to optimally use them under various constraints are of high actuality. In this context, the optimal tuning of linear and nonlinear controllers is a systematic way to meet the performance specifications expressed as optimization problems that target the minimization of integral- or sum-type objective functions, where the tuning parameters of the controllers are the vector variables of the objective functions. The nature-inspired optimization algorithms give efficient solutions to such optimization problems. This paper presents an overview on recent developments in machine learning, data mining and evolving soft computing techniques for fault diagnosis and on nature-inspired optimal control. The generic theory is discussed along with illustrative industrial process applications that include a real liquid level control application, wind turbines and a nonlinear servo system. New research challenges with strong industrial impact are highlighted.     

Epos – an instrument for the assessment of the ethical position in software development

Digital technology becomes more powerful, intelligent, pervasive and ubiquitous. Ethical aspects of this development have not yet drawn the appropriate attention of researchers and engineers. This paper presents an instrument that aims at measuring the individual ethical position with regard to the design and development of computer software. The development of the Epos tool was based on two data collections. The data of the first survey (n₁ = 147 participants) were used to select items and to determine the factorial structure of the questionnaire. Results show that the Epos instrument reliably assesses peoples’ ethical opinion with respect to five central components: (1) regulation, (2) data privacy, (3) domain specific knowledge, (4) societal responsibility and (5) company responsibility. In the second survey, we determined the stability of the instruments factor structure by assessing a sample of n₂?=?196 participants. A confirmatory factor analysis (CFA) supported the initial factor structure. Next steps and further implications are discussed regarding the final version of the questionnaire.     

Parameter estimation for a morphochemical reaction-diffusion model of electrochemical pattern formation

The process of electrodeposition can be described in terms of a reaction-diffusion partial differential equation (PDE) system that models the dynamics of the morphology profile and the chemical composition. Here we fit such a model to the different patterns present in a range of electrodeposited and electrochemically modified alloys using PDE constrained optimization. Experiments with simulated data show how the parameter space of the model can be divided into zones corresponding to the different physical patterns by examining the structure of an appropriate cost function. We then use real data to demonstrate how numerical optimization of the cost function can allow the model to fit the rich variety of patterns arising in experiments. The computational technique developed provides a potential tool for tuning experimental parameters to produce desired patterns.     

毒品滥用流行病模型的稳定性分析

现有毒品滥用流行病模型假设吸毒者康复后对毒品拥有永久"免疫"力，而忽视了其再次成为毒品易感者的可能性。针对这一问题，通过考虑社区治疗和隔离治疗两种措施，分析了毒品滥用人群的演化过程，提出了基于暂时"免疫"力的毒品滥用流行病模型，并计算了模型的基本再生数，讨论了模型平衡点的存在性和稳定性。当基本再生数小于1时，模型存在一个局部渐进稳定的无毒平衡点；当基本再生数大于1时，模型存在唯一的地方病平衡点，并利用几何方法证明了地方病平衡点的全局稳定性；当基本再生数等于1时，如果满足一定条件，模型出现后向分支现象。数值模拟验证了上述所有结果。研究结果表明提高隔离治疗率、改善社区治疗效果和降低接触传染率可以有效抑制毒品滥用的流行。     

Efficient hydrogen production for industry and electricity storage via high-temperature electrolysis

The paper describes the development status of Sunfire's reversible solid oxide cell (RSOC) technology. Here, Sunfire is a pioneer in the field of high-temperature electrolysers (HTE) for renewable hydrogen production which can be operated as a fuel cell for power generation in a reverse mode. The maturity of the technology is improved stepwise so that first applications in the field of hydrogen production for industry and electricity storage can be tackled. Three application examples where larger scale prototype has been installed will be discussed: 1) A power-to-power electricity storage based on hydrogen, 2) a RSOC unit that is installed in an iron and steel works, and 3) a pressurized SOEC prototype which will be integrated with a methanation unit. Results show the potentials of the technology in connection with fluctuating renewable energy sources.     

Revisiting the Parallel Strategy for DOACROSS Loops

Journal of Computer Science and Technology - DOACROSS loops are significant parts in many important scientific and engineering applications, which are generally exploited pipeline/wave-front...     

Topology optimization for crashworthiness of thin-walled structures under axial crash considering nonlinear plastic buckling and locations of plastic hinges

Although topology optimization is established for linear static problems, more effort is required for solving nonlinear plastic problems. A new topology optimization approach with equivalent static loads (ESLs) is suggested to find the optimum topologies and locations of plastic hinges of thin-walled crash boxes by considering crash-induced deformation, the main crash energy-absorbing mechanism. Together with finite element method crashworthiness analyses, considering all nonlinearities with rate-dependent plasticity, the method was developed using an appropriate time-incremental scheme of ESLs without removing any high values of loads. Analyses show that the crash boxes with optimum topologies have energy-absorbing capabilities equivalent to the original structure. The proposed method is evaluated for two crashes: a crash box at low speed and a double cell subjected to high-speed collision. The results indicate that this method captures nonlinear crushing behaviours and accurate locations of plastic hinges where, if proper reinforcements are made, energy absorption can be enhanced.     

M-estimator based Chinese Remainder Theorem with few remainders using a Kroenecker product based mapping vector

The Chinese Remainder Theorem (CRT) explains how to estimate an integer-valued number from the knowledge of the remainders obtained by dividing such unknown integer by co-prime integers. As an algebraic theorem, CRT is the basis for several techniques concerning data processing. For instance, considering a single-tone signal whose frequency value is above the sampling rate, the respective peak in the DFT informs the impinging frequency value modulo the sampling rate. CRT is nevertheless sensitive to errors in the remainders, and many efforts have been developed in order to improve its robustness. In this paper, we propose a technique to estimate real-valued numbers by means of CRT, employing for this goal a Kroenecker based M-Estimation (ME), specially suitable for CRT systems with low number of remainders. Since ME schemes are in general computationally expensive, we propose a mapping vector obtained via Kroenecker products which considerably reduces the computational complexity. Furthermore, our proposed technique enhances the probability of estimating an unknown number accurately even when the errors in the remainders surpass 1/4 of the greatest common divisor of all moduli. We also provide a version of the mapping vectors based on tensorial n-mode products, delivering in the end the same information of the original method. Our approach outperforms the state-of-the-art CRT methods not only in terms of percentage of successful estimations but also in terms of smaller average error.