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Operando modeling and measurements: Powerful tools for revealing the mechanism of alkali carbonate-based sorbents for CO capture in real conditions

《能源前沿（英文）》 2023年第17卷第3期页码 380-389 doi: 10.1007/s11708-023-0872-x

摘要： Alkali carbonate-based sorbents (ACSs), including Na₂CO₃- and K₂CO₃-based sorbents, are promising for CO₂ capture. However, the complex sorbent components and operation conditions lead to the versatile kinetics of CO₂ sorption on these sorbents. This paper proposed that operando modeling and measurements are powerful tools to understand the mechanism of sorbents in real operating conditions, facilitating the sorbent development, reactor design, and operation parameter optimization. It reviewed the theoretical simulation achievements during the development of ACSs. It elucidated the findings obtained by utilizing density functional theory (DFT) calculations, ab initio molecular dynamics (AIMD) simulations, and classical molecular dynamics (CMD) simulations as well. The hygroscopicity of sorbent and the humidity of gas flow are crucial to shifting the carbonation reaction from the gas−solid mode to the gas−liquid mode, boosting the kinetics. Moreover, it briefly introduced a machine learning (ML) approach as a promising method to aid sorbent design. Furthermore, it demonstrated a conceptual compact operando measurement system in order to understand the behavior of ACSs in the real operation process. The proposed measurement system includes a micro fluidized-bed (MFB) reactor for kinetic analysis, a multi-camera sub-system for 3D particle movement tracking, and a combined Raman and IR sub-system for solid/gas components and temperature monitoring. It is believed that this system is useful to evaluate the real-time sorbent performance, validating the theoretical prediction and promoting the industrial scale-up of ACSs for CO₂ capture.

关键词： CO₂ capture carbonation theoretical modeling operando techniques reaction visualization

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Experimental investigation of multiphase flow behavior in drilling annuli using high speed visualization

Alap Ali ZAHID, Syed Raza ur REHMAN, Anwarul HASAN, S. RUSHD, Mohammad Azizur RAHMAN

《能源前沿（英文）》 2020年第14卷第3期页码 635-643 doi: 10.1007/s11708-018-0582-y

摘要： Imaging with high definition video camera is an important technique to visualize the drilling conditions and to study the physics of complex multiphase flow associated with the hole cleaning process. The main advantage of visualizing multiphase flow in a drilling annulus is that the viewer can easily distinguish fluid phases, flow patterns and thicknesses of cutting beds. In this paper the hole cleaning process which involves the transportation of cuttings through a horizontal annulus was studied. The two-phase (solid-liquid) and the three-phase (solid-liquid-gas) flow conditions involved in this kind of annular transportation were experimentally simulated and images were taken using a high definition camera. Analyzing the captured images, a number of important parameters like velocities of different phases, heights of solid beds and sizes of gas bubbles were determined. Two different techniques based on an image analysis software and MATLAB coding were used for the determinations. The results were compared to validate the image analyzing methodology. The visualization technique developed in this paper has a direct application in investigating the critical conditions required for efficient hole cleaning as well as in optimizing the mud program during both planning and operational phases of drilling. Particularly, it would be useful in predicting the cuttings transport performance, estimating solid bed height, gas bubble size, and mean velocities of bubbles/particles.

关键词： visualization horizontal annulus hole cleaning multiphase flow image analysis flow regime

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土石方动态调配模型与可视化研究

胡程顺,钟登华,张静,洪文,李明超

《中国工程科学》 2003年第5卷第12期页码 73-79

摘要：

土石方调配是土石坝或堆石坝施工中的一个核心问题，其合理与否对降低工程造价和保证工程的顺利进行具有重要的经济、技术价值。根据其受时间-空间影响与约束的特点，文章在总结现有研究成果的基础上，采用系统分析的手段，提出了一种将动态问题静态化的方法，并利用线性规划大M单纯形法对问题进行求解。在数学模型上，深入而细致地考虑了实际施工中的一些人为约束因素，增强了模型的通用性与灵活性；借助于GIS技术的强大空间信息处理功能，将土石方调配成果以三维动画的形式显示出来，以达到形象直观的目的；在程序实现上，采用强大的程序设计语言工具VC++开发出了界面友好、操作简单、适用性强的软件。最后，以其在某大型土石坝工程土石方调配项目中的成功应用，验证了此项研究工作的合理性与优越性。

关键词：土石坝施工土石方调配动态调配线性规划可视化

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QUANTITATIVE STUDY ON ANTI-PEST ACTIVITY OF NATURAL PRODUCTS BASED ON VISUALIZATION FRAMEWORK OF KNOWLEDGE

《农业科学与工程前沿（英文）》 2023年第10卷第2期页码 306-332 doi: 10.15302/J-FASE-2023488

摘要：

● Using visual analysis to predict the trend of natural product pest resistance.

关键词： anti-pest activity crop protection insect pest natural product visual analysis

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虚拟建筑群三维建模与可视化实现

张正峰,付金强,张发瑜

《中国工程科学》 2007年第9卷第5期页码 53-56

摘要：

论述了地形、城市建筑物以及其他附属设施的三维模型建立方法；探讨了三维对象模型与地形模型的匹配问题；分析了虚拟建筑群的三维可视化过程；采用三维可视化技术，实现了某建筑群的三维建模与可视化表达，具有很好的实用性，为进一步进行数字城市的三维建模及可视化设计提供了一种辅助手段。

关键词：虚拟建筑群三维模型可视化地形匹配

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工程计算可视化的几个热点问题

郑澎,何铁宁

《中国工程科学》 2009年第11卷第9期页码 44-47

摘要：

随着工程数值模拟的规模和复杂度的提高，可视化研究面临着发展机遇和挑战，结合国内外的技术发展情况，对于工程计算应用中的表达方式、算法优化、集成解决框架等几个热点问题展开讨论，指出可视化技术发展与应用学科结合的重要性。

关键词：工程计算工程数值模拟可视化

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TDIVis：旅游目的地形象可视分析 Research

Meng-qi CAO, Jing LIANG1, Ming-zhao LI, Zheng-hao ZHOU, Min ZHU

《信息与电子工程前沿（英文）》 2020年第21卷第4期页码 536-557 doi: 10.1631/FITEE.1900631

摘要：旅游目的地形象研究在旅游学科中具有重要意义。旅游用户生成内容（UGC），即旅游网站中的用户反馈，为构建目的地形象提供了丰富信息。然而，由于UGC中目的地形象展示不够直观，且旅行出发时间、文本长度和目的地形象类别差异较大，旅游研究者难以获得较为完整、直观的目的地形象。我们设计一个可视分析系统TDIVis，旨在获得一个相对全面的目的地形象。具体而言，提出一种基于关键字的情感可视化方法，关联认知形象与情感形象，同时兼顾时序演变分析和分类对比分析；提出一种多属性关联双序列可视化方法，关联两种不同类型的文本序列，并为序列的多属性特征提供一种动态可视化编码交互方式。最后，通过4个案例和1个用户研究，验证TDIVis的有效性和可用性。

关键词：旅游用户生成内容；信息可视化；目的地形象；情感可视化；时序可视化

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Visualization of amino acid composition differences between processed protein from different animal species

Xingfan ZHOU,Zengling YANG,Longjian CHEN,Lujia HAN

《农业科学与工程前沿（英文）》 2016年第3卷第2期页码 171-179 doi: 10.15302/J-FASE-2016095

摘要： Amino acids are the dominant organic components of processed animal proteins, however there has been limited investigation of differences in their composition between various protein sources. Information on these differences will not only be helpful for their further utilization but also provide fundamental information for developing species-specific identification methods. In this study, self-organizing feature maps (SOFM) were used to visualize amino acid composition of fish meal, and meat and bone meal (MBM) produced from poultry, ruminants and swine. SOFM display the similarities and differences in amino acid composition between protein sources and effectively improve data transparency. Amino acid composition was shown to be useful for distinguishing fish meal from MBM due to their large concentration differences between glycine, lysine and proline. However, the amino acid composition of the three MBMs was quite similar. The SOFM results were consistent with those obtained by analysis of variance and principal component analysis but more straightforward. SOFM was shown to have a robust sample linkage capacity and to be able to act as a powerful means to link different sample for further data mining.

关键词： self-organizing feature maps visualization processed animal proteins (PAPs) amino acid

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基于可视化的事故树分析系统研究与开发

施式亮,卢本陶

《中国工程科学》 2004年第6卷第11期页码 66-72

摘要：

事故树分析是安全系统工程最重要的分析方法之一，它能对各种系统的危险性进行辨识和评价，不仅能分析出事故的直接原因，而且能深入地揭示出事故的潜在原因。用它描述事故的因果关系直观、明了，思路清晰，逻辑性强，既可定性分析，又可定量分析。基于可视化理论和技术，建立了事故树可视化模型，确定了系统功能目标，完成了系统结构设计，构造了事故树图形生成与事故树动态分析于一体的集成分析环境，开发出事故树计算机分析系统，为事故分析和安全评价提供高效、准确的技术和方法。

关键词：安全技术安全评价事故树可视化分析系统

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Thermodynamic analysis of reaction pathways and equilibrium yields for catalytic pyrolysis of naphtha

《化学科学与工程前沿（英文）》 2022年第16卷第12期页码 1700-1712 doi: 10.1007/s11705-022-2207-6

摘要： The chain length and hydrocarbon type significantly affect the production of light olefins during the catalytic pyrolysis of naphtha. Herein, for a better catalyst design and operation parameters optimization, the reaction pathways and equilibrium yields for the catalytic pyrolysis of C_5–8 n/iso/cyclo-paraffins were analyzed thermodynamically. The results revealed that the thermodynamically favorable reaction pathways for n/iso-paraffins and cyclo-paraffins were the protolytic and hydrogen transfer cracking pathways, respectively. However, the formation of light paraffin severely limits the maximum selectivity toward light olefins. The dehydrogenation cracking pathway of n/iso-paraffins and the protolytic cracking pathway of cyclo-paraffins demonstrated significantly improved selectivity for light olefins. The results are thus useful as a direction for future catalyst improvements, facilitating superior reaction pathways to enhance light olefins. In addition, the equilibrium yield of light olefins increased with increasing the chain length, and the introduction of cyclo-paraffin inhibits the formation of light olefins. High temperatures and low pressures favor the formation of ethylene, and moderate temperatures and low pressures favor the formation of propylene. n-Hexane and cyclohexane mixtures gave maximum ethylene and propylene yield of approximately 49.90% and 55.77%, respectively. This work provides theoretical guidance for the development of superior catalysts and the selection of proper operation parameters for the catalytic pyrolysis of C_5–8 n/iso/cyclo-paraffins from a thermodynamic point of view.

关键词： naphtha catalytic pyrolysis reaction pathway equilibrium yield

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Visualization of force networks in 2D dense granular materials

Jianguo LIU, Qicheng SUN, Feng JIN,

《结构与土木工程前沿（英文）》 2010年第4卷第1期页码 109-115 doi: 10.1007/s11709-010-0003-8

摘要： Dense granular matter is a conglomeration of discrete solid and closely packed particles. As subjected to external loadings, the stress is largely transmitted by heavily stressed chains of particles forming a sparse network of larger contact forces. To understand the structure and evolution of force chains, a photoelastic technique was improved for determining stresses and strains in the assemblies of photoelastic granular disks in this paper. A two-dimensional vertical slab was designed. It contains 7200 polydispersed photoelastic disks and is subjected to a localized probe penetrating at the top of the slab to mimic the cone penetration test. The interparticle contact force distribution was found a peak around the mean value, a roughly exponential tail for greater force and a dip toward zero for smaller force. The force chain network around the probe tip was depicted, and the contact angle distribution of particles in force chains was found to be well aligned in the directions of major principal stress.

关键词： granular matter force chain multiscale modeling

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水电工程地质信息三维可视化与分析

刘东海,钟登华,李明超

《中国工程科学》 2004年第6卷第5期页码 65-70

摘要：

传统工程地质资料的描述和解释直观性差，往往不能充分揭示地质构造空间变化的规律，所以越来越难以满足设计人员进行空间地质分析的要求，文章利用GIS和可视化技术，提出了水电工程地质信息数字化与三维可视化方法，实现了地质信息的可视化分析，工程应用表明该方法可为直观描述复杂地质构造的空间展布及其相互关系，以及进行工程地质交互设计提供有效的途径。

关键词：水电工程地质信息三维可视化 GIS 地质分析

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催化裂化过程反应化学的进展

许友好,汪燮卿

《中国工程科学》 2007年第9卷第8期页码 6-14

摘要：

面对催化裂化工艺所遇到的挑战，提出了催化裂化过程反应化学的多维反应结构模式。多维反应结构模式的建立是基于对烃类在酸性催化剂上反应化学认识而进行的知识创新，但多维反应结构不同于烃类在酸性催化剂上反应化学。具有多维反应结构的催化裂化工艺更具有多样性和灵活性，基于此已成功地开发了多产异构烷烃的催化裂化工艺和生产清洁汽油和多产丙烯的催化裂化工艺。

关键词：催化裂化反应化学催化剂多维反应结构两个反应区

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CPU-GPU异构系统感知和预测的批处理内存调度策略 Research Article

吴子梁1,陈为1,马昱欣2,徐彤1,严凡1,吕檑1,钱中昊1,夏佳志3

《信息与电子工程前沿（英文）》 2023年第24卷第7期页码 1007-1027 doi: 10.1631/FITEE.2200409

摘要：自动可视化技术能够为不熟悉可视化设计的用户生成有意义的可视化，以支持他们的数据分析和模式发现需求。当前，主流的自动可视化方法采用聚合与过滤从原始数据抽取模式信息。然而，这些有限的数据变换并不能捕获聚类、关联等复杂的模式。尽管特征工程领域的最新进展为更加广泛的自动数据变换提供了可能，其结果却缺少可解释性，导致变换后的模式无法与原始数据特征建立联系。为应对上述挑战，我们面向自动可视化中广泛的数据变换类型，提出一种创新的可解释推荐方法。我们通过回顾既往文献总结可行的数据变换空间，通过开展预实验总结变换可解释性的度量。我们的推荐算法能够计算最优的数据变换，这种变换能够在维持可解释性的同时揭示数据的模式信息。真实场景下的使用案例与用户实验验证了我们方法的有效性。

关键词：数据变换；数据变换推荐；自动可视化；可解释性

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Heterogeneous reaction mechanism of gaseous HNO

Nan ZHAO,Qingzhu ZHANG,Wenxing WANG

《环境科学与工程前沿（英文）》 2016年第10卷第5期 doi: 10.1007/s11783-016-0836-z

摘要： We studied the heterogeneous reaction mechanism of gaseous HNO with solid NaCl. HCl is released from heterogeneous reactions between gaseous HNO and solid NaCl. Water molecules induce surface reconstruction of NaCl to facilitate the reaction. Sea salt particles containing NaCl are among the most abundant particulate masses in coastal atmosphere. Reactions involving sea salt particles potentially generate Cl radicals, which are released into coastal atmosphere. Cl radicals play an important role in the nitrogen and O cycles, sulfur chemistry and particle formation in the troposphere of the polluted coastal regions. This paper aimed at the heterogeneous reaction between gaseous HNO and solid NaCl. The mechanism was investigated by density functional theory (DFT). The results imply that water molecules induce the surface reconstruction, which is essential for the heterogeneous reaction. The surface reconstruction on the defective (710) surface has a barrier of 10.24 kcal·mol and is endothermic by 9.69 kcal·mol , whereas the reconstruction on the clean (100) surface has a barrier of 18.46 kcal·mol and is endothermic by 12.96 kcal·mol . The surface reconstruction involved in water-adsorbed (710) surface is more energetically favorable. In comparison, water molecules adsorbed on NaCl (100) surface likely undergo water diffusion or desorption. Further, it reveals that the coordination number of the Cl is reduced after the surface reconstruction, which assists Cl to accept the proton from HNO . HCl is released from heterogeneous reactions between gaseous HNO and solid NaCl and can react with OH free radicals to produce atomic Cl radicals. The results will offer further insights into the impact of gaseous HNO on the air quality of the coastal areas.

关键词： Seasalt particles NaCl HNO₃ Heterogeneous reaction Reaction mechanism Density functional theory