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.     

Evaluation of hydrodynamic behavior of the perforated gas distributor of industrial gas phase polymerization reactor using CFD-PBM coupled model

A 2D computational fluid dynamics (Eulerian–Eulerian) multiphase flow model coupled with a population balance model (CFD-PBM) was implemented to investigate the fluidization structure in terms of entrance region in an industrial-scale gas phase fluidized bed reactor. The simulation results were compared with the industrial data, and good agreement was observed. Two cases including perforated distributor and complete sparger were applied to examine the flow structure through the bed. The parametric sensitivity analysis of time step, number of node, drag coefficient, and specularity coefficient was carried out. It was found that the results were more sensitive to the drag model. The results showed that the entrance configuration has significant effect on the flow structure. While the dead zones are created in both corners of the distributors, the perforated distributor generates more startup bubbles, heterogeneous flow field, and better gas–solid interaction above the entrance region due to jet formation.     

On the performance of improved quadrature spatial modulation

Quadrature spatial modulation (QSM) utilizes the in‐phase and quadrature spatial dimensions to transmit the real and imaginary parts of a single signal symbol, respectively. The improved QSM (IQSM) transmits two signal symbols per channel use through a combination of two antennas for each of the real and imaginary parts. The main contributions of this study can be summarized as follows. First, we derive an upper bound for the error performance of the IQSM. We then design constellation sets that minimize the error performance of the IQSM for several system configurations. Second, we propose a double QSM (DQSM) that transmits the real and imaginary parts of two signal symbols through any available transmit antennas. Finally, we propose a parallel IQSM (PIQSM) that splits the antenna set into equal subsets and performs IQSM within each subset using the same two signal symbols. Simulation results demonstrate that the proposed constellations significantly outperform conventional constellations. Additionally, DQSM and PIQSM provide a performance similar to that of IQSM while requiring a smaller number of transmit antennas and outperform IQSM with the same number of transmit antennas.     

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.     

靶面激光光斑尺寸原位测量的研究

提供了一种简便易行的靶面激光光斑尺寸原位测量的方法。从高斯光束的横向光强分布特性出发,建立了激光烧蚀斑半径与辐照激光能量、光斑尺寸、烧蚀阈值间的关系式,模拟分析发现辐照激光光斑尺寸对烧蚀斑半径随辐照能量变化曲线有较大影响。对于脉宽为2 ms,波长为1064 nm的激光,实验测量了不同能量激光辐照下相纸烧蚀斑半径,并用推导出的关系式拟合测量数据,获得了靶面处光斑尺寸和样品烧蚀阈值。同时,也测量了不同位置处的光斑尺寸和样品烧蚀阈值,对高斯光束束腰位置和样品烧蚀阈值的光斑尺寸效应进行了验证。研究结果表明该技术结果可靠,简单高效。该技术可以为高能激光与固体物质相互作用的基础研究和激光加工等应用领域中实现简单方便地测量靶面光斑尺寸提供帮助。     

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.     

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。