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The CatMath: an online predictive platform for thermal + electrocatalysis

《化学科学与工程前沿（英文）》 2023年第17卷第12期页码 2156-2160 doi: 10.1007/s11705-023-2371-3

摘要： The catalytic volcano activity models are the quantified and visualized tools of the Sabatier principle for heterogeneous catalysis, which can depict the intrinsic activity optima and trends of a catalytic reaction as a function of the reaction descriptors, i.e., the bonding strengths of key reaction species. These models can be derived by microkinetic modeling and/or free energy changes in combination with the scaling relations among the reaction intermediates. Herein, we introduce the CatMath—an online platform for generating a variety of common and industrially important thermal + electrocatalysis. With the CatMath, users can request the volcano models for available reactions and analyze their materials of interests as potential catalysts. Besides, the CatMath provides the function of the online generation of Surface Pourbaix Diagram for surface state analysis under electrocatalytic conditions, which is an essential step before analyzing the activity of an electrocatalytic surface. All the model generation and analysis processes are realized by cloud computing via a user-friendly interface.

关键词： CatMath catalysis volcano activity plots Surface Pourbaix Diagrams online platform

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Calculation on phase diagrams of polyetherimide/

Ming TAN,Gaohong HE,Yan DAI,Rujie WANG,Wenhua SHI

《化学科学与工程前沿（英文）》 2014年第8卷第3期页码 312-319 doi: 10.1007/s11705-014-1434-x

摘要： The ternary phase diagrams of polyetherimide (PEI)/ , -dimethylacetamide (DMAc) with H O and BuOH as non-solvent were simulated using solubility parameter and Flory-Huggins theory. The phase diagrams show that 5.5% H O/BuOH system containing 5% BuOH and 0.5% H O, or 6.5% H O/BuOH system containing 6.2% BuOH and 0.3% H O is required to induce liquid-liquid demixing for 20 wt-% PEI/DMAc casting solution. Therefore, BuOH can enhance the phase separation of the PEI casting solution and hereby induce higher porosity of the membrane, and the diffusion of BuOH into the water coagulation bath causes larger pore size easily compared with DMAc. Our predictions that the membrane pure water flux first increases then decreases, and the rejection ratio of bovine serum albumin decreases with the increasing concentration of BuOH were validated by the experiments using the prepared membranes.

关键词： phase diagram solubility parameter interaction parameter ultrafiltration Flory-Huggins theory

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Traffic services for vehicles: the process from receiving raw probe data to space-time diagrams and the

Markus AUER, Hubert REHBORN, Sven-Eric MOLZAHN, Micha KOLLER

《工程管理前沿（英文）》 2017年第4卷第4期页码 490-497 doi: 10.15302/J-FEM-2017008

摘要： Today, large quantities of vehicle data (FCD: floating car data) are widely used by traffic service providers to create and broadcast traffic states in road networks. As a first processing step, all raw position data received from Global Positioning Systems (GPS) have to be map matched in a digital road map. The technical aspects of such a matching process for GPS data are described in this report. After the matching process, space-time-diagrams are created of the probe data showing traffic situation details over space and time. Various examples illustrate how traffic service quality depends on the number of matched GPS raw data; it will be stated that when 2% of connected vehicles in the total traffic flow are sending their GPS data in shorter time intervals, a high quality and precise reconstruction of the current traffic phases is achieved. Traffic reconstruction is followed by a translation into traffic information messages, which can be sent and used in vehicle navigation systems for driver information and dynamic route guidance.

关键词： floating car data map matching three phase traffic theory traffic reconstruction traffic service quality navigation systems

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数据驱动型研究方法在矿物学领域里的新发现——矿物数据资源、数据分析和可视化的最新研究进展 Review

Robert M. Hazen, Robert T. Downs, Ahmed Eleish, Peter Fox, Olivier C. Gagné, Joshua J. Golden, Edward S. Grew, Daniel R. Hummer, Grethe Hystad, Sergey V. Krivovichev, Congrui Li, Chao Liu, Xiaogang Ma, Shaunna M. Morrison, Feifei Pan, Alexander J. Pires, Anirudh Prabhu, Jolyon Ralph, Simone E. Runyon, Hao Zhong

《工程（英文）》 2019年第5卷第3期页码 397-405 doi: 10.1016/j.eng.2019.03.006

摘要：

随着矿物种类多样性、矿物（时空）分布特征和矿物性质等领域海量数据的快速增长，矿物学迎来了数据驱动型研究发现的新纪元。当前，最全面的国际性矿物数据库是IMA 数据库和mindat.org 数据库，其中，IMA 数据库包含了超过5300 种被国际矿物学协会（International Mineralogical Association，IMA）批准认可的矿物及其属性信息。此外，mindat.org 数据库包含了超过100 万种矿物种类及其产地信息，这些矿物来自于世界各地，有登记在册的产地来源就超过了30 万个。采用各种现代化分析方法对这些海量地学数据进行分析解读和可视化处理，进一步增进了对地球圈和生物圈协同演化过程的理解认识，这些分析方法包括chord 图、cluster 图、Klee 图、skyline 图，以及各式各样的网络分析方法。新型数据驱动型分析策略包括矿物演化分析、矿物生态学分析和矿物网络分析，这些分析策略能够系统性地综合考虑矿物的时空分布特征及其多样性。这些分析策略正在增进对矿物共生现象的深入认识，并且首次推动了对“地球上存在但尚未被发现和记录在册矿物”的预测。

关键词：矿物演化矿物生态学 Skyline图网络分析聚类分析 Chord图 Klee图

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Cell surface protein engineering for high-performance whole-cell catalysts

Hajime Nakatani,Katsutoshi Hori

《化学科学与工程前沿（英文）》 2017年第11卷第1期页码 46-57 doi: 10.1007/s11705-017-1609-3

摘要： Cell surface protein engineering facilitated by accumulation of information on genome and protein structure involves heterologous production and modification of cell surface proteins using genetic engineering, and is important for the development of high-performance whole-cell catalysts. In this field, cell surface display is a major technology by exposing target proteins, such as enzymes, on the cell surface using a carrier protein. The target proteins are fused to the carrier proteins that transport and tether them to the cell surface, as well as to a secretion signal. This paper reviews cell surface display systems for prokaryotic and eukaryotic cells from the perspective of carrier proteins, which determine the number of displayed molecules, and the localization, size, and direction ( or terminal anchoring) of the passengers. We also discuss advanced methods for displaying multiple enzymes and a new method for the immobilization of whole-cell catalysts using adhesive surface proteins.

关键词： cell surface engineering surface display whole-cell catalysts bioprocess

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An Exploration of Surface Integrity Remanufacturing for Aeroengine Components

Qiao Xiang,Yong He,Ting-hong Hou

《工程管理前沿（英文）》 2016年第3卷第2期页码 107-114 doi: 10.15302/J-FEM-2016025

摘要： Surface integrity is the major factor impacting on the operation quality, service life and reliability of the aeroengine components. The surface integrity of aeroengine component is damaged by the failures such as crack, deformation, oxidation, corrosion, erosion, and microstructural degeneration. It adopts advanced remanufacturing technologies to restore or improve the surface integrity and regenerate these high value parts. This paper firstly puts forward the concept, namely surface integrity remanufacturing for aeroengine components, and its connotation. The key remanufacturing technologies have been developed to repair the components with surface damages. Ultimately, some application examples of surface integrity remanufacturing technologies as well as their effects in aeroengine maintenance are introduced. The discarded components have been reused and their service lives have been extended and their reliability has been increased by implementing surface integrity remanufacturing. It has realized “The Repaired Components Outpacing the New Ones”, material saving, energy saving, and emission reduction.

关键词： aeroengine component surface integrity remanufacturing surface integrity remanufacturing

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Review on mechanism and process of surface polishing using lasers

Arun KRISHNAN, Fengzhou FANG

《机械工程前沿（英文）》 2019年第14卷第3期页码 299-319 doi: 10.1007/s11465-019-0535-0

摘要： Laser polishing is a technology of smoothening the surface of various materials with highly intense laser beams. When these beams impact on the material surface to be polished, the surface starts to be melted due to the high temperature. The melted material is then relocated from the ‘peaks to valleys’ under the multidirectional action of surface tension. By varying the process parameters such as beam intensity, energy density, spot diameter, and feed rate, different rates of surface roughness can be achieved. High precision polishing of surfaces can be done using laser process. Currently, laser polishing has extended its applications from photonics to molds as well as bio-medical sectors. Conventional polishing techniques have many drawbacks such as less capability of polishing freeform surfaces, environmental pollution, long processing time, and health hazards for the operators. Laser polishing on the other hand eliminates all the mentioned drawbacks and comes as a promising technology that can be relied for smoothening of initial topography of the surfaces irrespective of the complexity of the surface. Majority of the researchers performed laser polishing on materials such as steel, titanium, and its alloys because of its low cost and reliability. This article gives a detailed overview of the laser polishing mechanism by explaining various process parameters briefly to get a better understanding about the entire polishing process. The advantages and applications are also explained clearly to have a good knowledge about the importance of laser polishing in the future.

关键词： laser polishing surface roughness process parameters mechanism

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Tribological study on the surface modification of metal-on-polymer bioimplants

《机械工程前沿（英文）》 2022年第17卷第2期 doi: 10.1007/s11465-022-0682-6

摘要： The tribological performance of artificial joints is regarded as the main factor of the lifespan of implanted prostheses. The relationship between surface roughness and coefficient of friction (COF) under dry and lubricated conditions is studied. Results show that under dry test, friction coefficient is not reduced all the time with a decrease in surface roughness. On the contrary, a threshold of roughness value is observed, and frictional force increases again below this value. This critical value lies between 40 and 100 nm in S_a (roughness). This phenomenon is due to the transfer of friction mechanisms from abrasion to adhesion. Under wet test, COF always decreases with reduction in surface roughness. This result is mainly attributed to the existence of a thin layer of lubricant film that prevents the intimate contact of two articulating surfaces, thus greatly alleviating adhesion friction. Furthermore, surface texturing technology is successful in improving the corresponding tribological performance by decreasing friction force and mitigating surface deterioration. The even-distribution mode of texturing patterns is most suitable for artificial joints. By obtaining the optimal surface roughness and applying texturing technology, the tribological performance of polymer-based bioimplants can be greatly enhanced.

关键词： artificial joints surface roughness friction surface texturing

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Development of surface reconstruction algorithms for optical interferometric measurement

Dongxu WU, Fengzhou FANG

《机械工程前沿（英文）》 2021年第16卷第1期页码 1-31 doi: 10.1007/s11465-020-0602-6

摘要： Optical interferometry is a powerful tool for measuring and characterizing areal surface topography in precision manufacturing. A variety of instruments based on optical interferometry have been developed to meet the measurement needs in various applications, but the existing techniques are simply not enough to meet the ever-increasing requirements in terms of accuracy, speed, robustness, and dynamic range, especially in on-line or on-machine conditions. This paper provides an in-depth perspective of surface topography reconstruction for optical interferometric measurements. Principles, configurations, and applications of typical optical interferometers with different capabilities and limitations are presented. Theoretical background and recent advances of fringe analysis algorithms, including coherence peak sensing and phase-shifting algorithm, are summarized. The new developments in measurement accuracy and repeatability, noise resistance, self-calibration ability, and computational efficiency are discussed. This paper also presents the new challenges that optical interferometry techniques are facing in surface topography measurement. To address these challenges, advanced techniques in image stitching, on-machine measurement, intelligent sampling, parallel computing, and deep learning are explored to improve the functional performance of optical interferometry in future manufacturing metrology.

关键词： surface topography measurement optical interferometry coherence envelope phase-shifting algorithm

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Hysteretic behavior of cambered surface steel tube damper: Theoretical and experimental research

《结构与土木工程前沿（英文）》 2023年第17卷第4期页码 606-624 doi: 10.1007/s11709-023-0925-6

摘要： A novel cambered surface steel tube damper (CSTD) with a cambered surface steel tube and two concave connecting plates is proposed herein. The steel tube is the main energy dissipation component and comprises a weakened segment in the middle, a transition segment, and an embedded segment. It is believed that during an earthquake, the middle weakened segment of the CSTD will be damaged, whereas the reliability of the end connection is ensured. Theoretical and experimental studies are conducted to verify the effectiveness of the proposed CSTD. Formulas for the initial stiffness and yield force of the CSTD are proposed. Subsequently, two CSTD specimens with different steel tube thicknesses are fabricated and tested under cyclic quasi-static loads. The result shows that the CSTD yields a stable hysteretic response and affords excellent energy dissipation. A parametric study is conducted to investigate the effects of the steel tube height, diameter, and thickness on the seismic performance of the CSTD. Compared with equal-stiffness design steel tube dampers, the CSTD exhibits better energy dissipation performance, more stable hysteretic response, and better uniformity in plastic deformation distributions.

关键词： cambered surface steel tube damper energy dissipation capacity finite element model hysteretic performance parametric study

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Materials and surface engineering to control bacterial adhesion and biofilm formation: A review of recent

Huan GU, Dacheng REN

《化学科学与工程前沿（英文）》 2014年第8卷第1期页码 20-33 doi: 10.1007/s11705-014-1412-3

摘要： Bacterial adhesion to surfaces and subsequent biofilm formation are a leading cause of chronic infections and biofouling. These processes are highly sensitive to environmental factors and present a challenge to research using traditional approaches with uncontrolled surfaces. Recent advances in materials research and surface engineering have brought exciting opportunities to pattern bacterial cell clusters and to obtain synthetic biofilms with well-controlled cell density and morphology of cell clusters. In this article, we will review the recent achievements in this field and comment on the future directions.

关键词： surface engineering materials bacterial adhesion biofilm control review

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Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

《化学科学与工程前沿（英文）》 2022年第16卷第2期页码 221-236 doi: 10.1007/s11705-021-2061-y

摘要： To study the dynamic behavior of a process, time-resolved data are collected at different time instants during each of a series of experiments, which are usually designed with the design of experiments or the design of dynamic experiments methodologies. For utilizing such time-resolved data to model the dynamic behavior, dynamic response surface methodology (DRSM), a data-driven modeling method, has been proposed. Two approaches can be adopted in the estimation of the model parameters: stepwise regression, used in several of previous publications, and Lasso regression, which is newly incorporated in this paper for the estimation of DRSM models. Here, we show that both approaches yield similarly accurate models, while the computational time of Lasso is on average two magnitude smaller. Two case studies are performed to show the advantages of the proposed method. In the first case study, where the concentrations of different species are modeled directly, DRSM method provides more accurate models compared to the models in the literature. The second case study, where the reaction extents are modeled instead of the species concentrations, illustrates the versatility of the DRSM methodology. Therefore, DRSM with Lasso regression can provide faster and more accurate data-driven models for a variety of organic synthesis datasets.

关键词： data-driven modeling pharmaceutical organic synthesis Lasso regression dynamic response surface methodology

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Improved blending strategy for membrane modification by virtue of surface segregation using surface-tailored

Shuai Liang, Peng Gao, Xiaoqi Gao, Kang Xiao, Xia Huang

《环境科学与工程前沿（英文）》 2016年第10卷第6期 doi: 10.1007/s11783-016-0875-5

摘要： Two types of amphiphilic nanoparticles were prepared via silanization reaction. Amphiphilic nanoparticles tend to protrude from membrane matrix by segregation. Blending with amphiphilic nanoparticles further enhances membrane hydrophilicity. Excessive silanization cause adverse effect on blending efficiency. Membrane modification is one of the most feasible and effective solutions to membrane fouling problem which tenaciously hampered the further augmentation of membrane separation technology. Blending modification with nanoparticles (NPs), owing to the convenience of being incorporated in established membrane production lines, possesses an advantageous viability in practical applications. However, the existing blending strategy suffers from a low utilization efficiency due to NP encasement by membrane matrix. The current study proposed an improved blending modification approach with amphiphilic NPs (aNPs), which were prepared through silanization using 3-(Trimethoxysilyl)propyl methacrylate (TMSPMA) as coupling agents and ZnO or SiO as pristine NPs (pNPs), respectively. The Fourier transform infrared and X-ray photoelectron spectroscopy analyses revealed the presence of appropriate organic components in both the ZnO and SiO aNPs, which verified the success of the silanization process. As compared with the pristine and conventional pNP-blended membranes, both the ZnO aNP-blended and SiO aNP-blended membranes with proper silanization (100% and 200% w/w) achieved a significantly increased blending efficiency with more NPs scattering on the internal and external membrane surfaces under scanning electron microscope observation. This improvement contributed to the increase of membrane hydrophilicity. Nevertheless, an extra dosage of the TMSPMA led to an encasement of NPs, thereby adversely affecting the properties of the resultant membranes. On the basis of all the tests, 100% (w/w) was selected as the optimum TMSPMA dosage for blending modification for both the ZnO and SiO types.

关键词： Membrane modification Nanoparticle Hydrophilic Amphiphilic Blending

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Radiative properties of materials with surface scattering or volume scattering: A review

Qunzhi ZHU, Hyunjin LEE, Zhuomin M. HANG

《能源前沿（英文）》 2009年第3卷第1期页码 60-79 doi: 10.1007/s11708-009-0011-3

摘要： Radiative properties of rough surfaces, particulate media and porous materials are important in thermal engineerit transfer between surfaces and volume elements in participating media, as well as for accurate radiometric temperature measurements. In this paper, recent research on scattering of thermal radiation by rough surfaces, fibrous insulation, soot, aerogel, biological materials, and polytetrafluoroethylene (PTFE) was reviewed. Both theoretical modeling and experimental investigation are discussed. Rigorous solutions and approximation methods for surface scattering and volume scattering are described. The approach of using measured surface roughness statistics in Monte Carlo simulations to predict radiative properties of rough surfaces is emphasized. The effects of various parameters on the radiative properties of particulate media and porous materials are summarized.

关键词： aerogel fiber particle scattering radiative properties soot surface roughness

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Fractal characteristic evaluation and interpolation reconstruction for surface topography of drilled

《机械工程前沿（英文）》 2021年第16卷第4期页码 840-854 doi: 10.1007/s11465-021-0643-5

摘要： In this paper, an improved fractal interpolation model is proposed to reconstruct the surface topography of composite hole wall. This model adopts the maximum positive deviations and maximum negative deviations between the measured values and trend values to determine the contraction factors. Hole profiles in 24 directions are measured. Fractal parameters are calculated to evaluate the measured surface profiles. The maximum and minimum fractal dimension of the hole wall are 1.36 and 1.07, whereas the maximum and minimum fractal roughness are 4.05 × 10 ⁻⁵ and 4.36 × 10 ⁻¹⁰ m, respectively. Based on the two-dimensional evaluation results, three-dimensional surface topographies in five typical angles (0°, 45°, 90°, 135°, and 165°) are reconstructed using the improved model. Fractal parameter D _s and statistical parameters Sa, Sq, and Sz are used to evaluate the reconstructed surfaces. Average error of D _s, Sa, Sq, and Sz between the measured surfaces and the reconstructed surfaces are 1.53%, 3.60%, 5.60%, and 9.47%, respectively. Compared with the model in published literature, the proposed model has equal reconstruction effect in relatively smooth surface and is more advanced in relatively rough surface. Comparative results prove that the proposed model for calculating contraction factors is more reasonable.

关键词： surface topography fractal evaluation fractal interpolation reconstruction composite