An integrated dimensionality reduction and surrogate optimization approach for plant-wide chemical process operation

With liquefied natural gas becoming increasingly prevalent as a flexible source of energy, the design and optimization of industrial refrigeration cycles becomes even more important. In this article, we propose an integrated surrogate modeling and optimization framework to model and optimize the complex CryoMan Cascade refrigeration cycle. Dimensionality reduction techniques are used to reduce the large number of process decision variables which are subsequently supplied to an array of Gaussian processes, modeling both the process objective as well as feasibility constraints. Through iterative resampling of the rigorous model, this data-driven surrogate is continually refined and subsequently optimized. This approach was not only able to improve on the results of directly optimizing the process flow sheet but also located the set of optimal operating conditions in only 2 h as opposed to the original 3 weeks, facilitating its use in the operational optimization and enhanced process design of large-scale industrial chemical systems.     

Prediction of Flooding in Packed Liquid-Liquid and High-Pressure Extraction Columns Using a Gaussian Process

Reliable prediction of flooding conditions is needed for sizing and operating packed extraction columns. Due to the complex interplay of physicochemical properties, operational parameters and the packing-specific properties, it is challenging to develop accurate semi-empirical or rigorous models with a high validity range. State of the art models may therefore fail to predict flooding accurately. To overcome this problem, a data-driven model based on Gaussian processes is developed to predict flooding for packed liquid-liquid and high-pressure extraction columns. The optimized Gaussian process for the liquid-liquid extraction column results in an average absolute relative error (AARE) of 15.23 %, whereas the algorithm for the high-pressure extraction column results in an AARE of 13.68 %. Both algorithms can predict flooding curves for different packing geometries and chemical systems precisely.     

Adaptive GLR-, Rao- and Wald-based CFAR detectors for a subspace signal embedded in structured Gaussian interference

The problem of detecting a subspace signal embedded in subspace Gaussian interference and thermal noise is studied in this paper. In this problem, both the signal-independent and signal-dependent interferences are assumed to be present, therefore the overall interference subspace covers the signal subspace. The approach of this paper extends previous works involving either of those two kinds of interferences. A set of secondary data containing only interference plus noise is employed to estimate the interference covariance matrix and the noise power. Three new detectors are designed via the generalized likelihood ratio (GLR), Rao and Wald tests, respectively. Their probabilities of false alarms (PFAs) and detections are analytically derived. The PFAs show that the new detectors have the constant false alarm rate (CFAR) property against the interference and noise. Numerical results show that the new detectors outperform their counterparts for the studied problem. Furthermore, the new detectors are less sensitive to the secondary data size and to the mismatched subspace signal than some other detectors, such as the GLR detector (GLRD), the adaptive matched filter (AMF), the adaptive subspace detector (ASD), etc.     

Output-relevant Variational autoencoder for Just-in-time soft sensor modeling with missing data

Main challenges for developing data-based models lie in the existence of high-dimensional and possibly missing observations that exist in stored data from industry process. Variational autoencoder (VAE) as one of the deep learning methods has been applied for extracting useful information or features from high-dimensional dataset. Considering that existing VAE is unsupervised, an output-relevant VAE is proposed for extracting output-relevant features in this work. By using correlation between process variables, different weight is correspondingly assigned to each input variable. With symmetric Kullback–Leibler (SKL) divergence, the similarity is evaluated between the stored samples and a query sample. According to the values of the SKL divergence, data relevant for modeling are selected. Subsequently, Gaussian process regression (GPR) is utilized to establish a model between the input and the corresponding output at the query sample. In addition, owing to the common existence of missing data in output data set, the parameters and missing data in the GPR are estimated simultaneously. A practical debutanizer industrial process is utilized to illustrate the effectiveness of the proposed method.     

High-resolution FIB-TEM-STEM structural characterization of grain boundaries in the high dielectric constant perovskite CaCu3Ti4O12

In this work, the grain boundaries composition of the polycrystalline CaCu₃Ti₄O₁₂ (CCTO) was investigated. A Focused Ion Beam (FIB)/lift-out technique was used to prepare site-specific thin samples of the grain boundaries interface of CCTO ceramics. Scanning transmission electron microscopy (STEM) coupled with energy dispersive X-ray spectrometry (EDXS) and Electron Energy Loss Spectroscopy (EELS) systems were used to characterize the composition and nanostructure of the grain and grain boundaries region. It is known that during conventional sintering, discontinuous grain growth occurs and a Cu-rich phase appears at grain boundaries. This Cu-rich phase may affect the final dielectric properties of CCTO but its structure and chemical composition remained unknown. For the first time, this high-resolution FIB-TEM-STEM study of CCTO interfacial region highlights the composition of the phases segregated at grain boundaries namely CuO, Cu₂O and the metastable phase Cu₃TiO_4.     

A three-dimensional surface measurement system implemented with Gaussian process based adaptive sampling

Self-adaptive surface measurements that can reduce data redundancy and improve time efficiency are in high demand in many fields of science and technology. For this purpose, a system implemented with Gaussian process (GP) adaptive sampling is developed. The non-parametric GP model is applied to reconstruct the topography and guide the subsequent sampling position, which is determined from the inference uncertainty estimation. A criterion is proposed to terminate the GP adaptive measurement automatically without any prior model or data of the topography. Experiments on typical surfaces validate the intelligence, adaptability, and high accuracy of the GP method along with the stabilization of the automatic iteration termination. Compared with traditional raster sampling, data redundancy is reduced and the time efficiency is improved without sacrificing the surface reconstruction accuracy. The proposed method can be implemented in other systems with similar measurement principles, thus benefitting surface characterizations.     

Fatigue life improvement of 12Cr1МoV steel by irradiation with Zr+ ion beam

Cyclic tension and bend tests were performed on heat-resistant 12Cr1MoV steel specimens in as-supplied condition as well as after Zr⁺ ion beam surface irradiation. Distinct differences in strain induced relief, as well in cracking pattern of modified surface layer were observed by optical microscopy and interference profilometry. Changes in subsurface layer are characterized by means of nano- and microindentation and fractography of fracture surfaces (with the help of scanning electron microscopy). It is shown that the main influence on mechanical properties is mostly induced by thermal treatment during irradiation rather than formation of a 2 μm thick layer doped with Zr. The differences in deformation behavior may be explained by physical mesomechanics concepts.     

Geopolymer concrete-filled pultruded composite beams – Concrete mix design and application

The limited research on the geopolymer concrete mix design for targeting a specific strength is identified an obstacle for their effective design and wide use. In this paper, a mix design procedure has been proposed for fly-ash based geopolymer concrete and its use as infill hybrid composite beam is investigated. Then, the structural performance of geopolymer concrete filled hybrid composite beam is investigated to determine their possible application in civil infrastructure. Firstly, a detailed procedure of mix design for fly-ash based geopolymer concrete is presented. Secondly, three hybrid beams filled with geopolymer concrete were prepared and tested in a four-point bending setup to evaluate their flexural modulus and modulus of rupture. Numerical and analytical evaluation of the behaviour of hybrid beam were performed and results showed a good agreement with the experimental investigation. Thirdly, the suitability of the beam for a composite railway sleeper is evaluated and compared with existing timber and composite sleepers. Finally, the beams’ performance in a ballast railway track is analysed using Strand7 finite element simulation software and the results showed that the new concept of using geopolymer concrete as infill to pultruded composite section satisfied the stiffness and strength requirements for a railway sleeper.     

A Novel Beam Search to Improve Neural Machine Translation for English-Chinese

Neural Machine Translation (NMT) is an end-to-end learning approach for automated translation, overcoming the weaknesses of conventional phrase-based translation systems. Although NMT based systems have gained their popularity in commercial translation applications, there is still plenty of room for improvement. Being the most popular search algorithm in NMT, beam search is vital to the translation result. However, traditional beam search can produce duplicate or missing translation due to its target sequence selection strategy. Aiming to alleviate this problem, this paper proposed neural machine translation improvements based on a novel beam search evaluation function. And we use reinforcement learning to train a translation evaluation system to select better candidate words for generating translations. In the experiments, we conducted extensive experiments to evaluate our methods. CASIA corpus and the 1,000,000 pairs of bilingual corpora of NiuTrans are used in our experiments. The experiment results prove that the proposed methods can effectively improve the English to Chinese translation quality.     

金属配合物与核酸作用机理的理论计算

通过计算机模拟金属配合物与核酸作用机理,对其理论模型能量计算和结构优化。在不同的化学环境条件下得到不同的实验模拟结果,对真实的化学反应过程有重要的指导意义和参考意义。通过Gaussian03,Gauss View等软件的结合应用,分别应用于优化计算和理论建模,熟悉了对化学软件操作应用。