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Liquid metal material genome: Initiation of a new research track towards discovery of advanced energy

Lei WANG, Jing LIU

《能源前沿（英文）》 2013年第7卷第3期页码 317-332 doi: 10.1007/s11708-013-0271-9

摘要： As the basis of modern industry, the roles materials play are becoming increasingly vital in this day and age. With many superior physical properties over conventional fluids, the low melting point liquid metal material, especially room-temperature liquid metal, is recently found to be uniquely useful in a wide variety of emerging areas from energy, electronics to medical sciences. However, with the coming enormous utilization of such materials, serious issues also arise which urgently need to be addressed. A biggest concern to impede the large scale application of room-temperature liquid metal technologies is that there is currently a strong shortage of the materials and species available to meet the tough requirements such as cost, melting point, electrical and thermal conductivity, etc. Inspired by the Material Genome Initiative as issued in 2011 by the United States of America, a more specific and focused project initiative was proposed in this paper—the liquid metal material genome aimed to discover advanced new functional alloys with low melting point so as to fulfill various increasing needs. The basic schemes and road map for this new research program, which is expected to have a worldwide significance, were outlined. The theoretical strategies and experimental methods in the research and development of liquid metal material genome were introduced. Particularly, the calculation of phase diagram (CALPHAD) approach as a highly effective way for material design was discussed. Further, the first-principles (FP) calculation was suggested to combine with the statistical thermodynamics to calculate the thermodynamic functions so as to enrich the CALPHAD database of liquid metals. When the experimental data are too scarce to perform a regular treatment, the combination of FP calculation, cluster variation method (CVM) or molecular dynamics (MD), and CALPHAD, referred to as the mixed FP-CVM-CALPHAD method can be a promising way to solve the problem. Except for the theoretical strategies, several parallel processing experimental methods were also analyzed, which can help improve the efficiency of finding new liquid metal materials and reducing the cost. The liquid metal material genome proposal as initiated in this paper will accelerate the process of finding and utilization of new functional materials.

关键词： liquid metal material genome energy material material discovery advanced material room-temperature liquid alloy thermodynamics phase diagram

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HIGH-PERFORMANCE COMPUTATION AND ARTIFICIAL INTELLIGENCE IN PESTICIDE DISCOVERY: STATUS AND OUTLOOK

《农业科学与工程前沿（英文）》 2022年第9卷第1期页码 150-154 doi: 10.15302/J-FASE-2021419

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An econometric investigation using price discovery theory

Yeli ZENG, Cong DONG, Mikael HÖÖK, Jinhua SUN, Danyang SHI

《能源前沿（英文）》 2020年第14卷第4期页码 726-739 doi: 10.1007/s11708-020-0701-4

摘要： China became the world’s second largest liquefied natural gas (LNG) importer in 2018 but has faced extremely high import costs due to a lack of bargaining power. Assessments of the Shanghai LNG Price Index, first released in 2015, are vital for improving the understanding of these cost dynamics. This paper, using the LNG price index data from the Shanghai Petroleum and Gas Exchange (SHPGX) coupled with domestic and international LNG prices from July 1, 2015 to December 31, 2018, estimates several econometric models to evaluate the long-term and short-term equilibriums of the Shanghai LNG Price Index, the responses to market information shocks and the leading or lagging relationships with LNG and alternative energy prices from other agencies. The results show that the LNG price index of the SHPGX has already exhibited a long-term equilibrium and short-term adjustment mechanisms to reflect the average price level and market movements, but the market information transparency and price discovery efficiency of the index are still inadequate. China’s LNG market is still relatively independent of other natural gas markets, and marketization reforms are under way in China. The influence of the SHPGX LNG price index on the trading decisions of market participants is expected to improve with further development of China’s LNG reforms, the formation of a natural gas entry-exit system, and the increasing liquidity of the hub.

关键词： liquefied natural gas price index Shanghai Petroleum and Gas Exchange price discovery market reforms

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关键技术的突破促进塔里木气区的发现

邱中建

《中国工程科学》 2000年第2卷第9期页码 38-41

摘要：

塔里木气区包括塔北一库车气区和塔西南气区两大部份。塔北一库车气区已成为我国最大的天然气富集区之一，该气区北部存在着特大型气田，但地势陡峻，地质结构复杂，长期以来是勘探工作的禁区。经过近十年的系统攻关，关键技术获得重要进展：一是山地地震勘探取得突破；二是综合地质研究取得新认识；三是复杂地质条件下的钻探取得成功。

这些技术促使库车地区天然气勘探获得大进展，并发现了克拉2号特大型气田，探明储量2506×10⁸m³,是“西气东输”的主力气田。目前，塔里木气区已探明天然气储量4688×10⁸m³(16.5TCF)，对“西气东输”项目的启动做出了重要贡献。

关键词：关键技术突破发现塔里木气区

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Symbolic representation based on trend features for knowledge discovery in long time series

Hong YIN,Shu-qiang YANG,Xiao-qian ZHU,Shao-dong MA,Lu-min ZHANG

《信息与电子工程前沿（英文）》 2015年第16卷第9期页码 744-758 doi: 10.1631/FITEE.1400376

摘要： The symbolic representation of time series has attracted much research interest recently. The high dimensionality typical of the data is challenging, especially as the time series becomes longer. The wide distribution of sensors collecting more and more data exacerbates the problem. Representing a time series effectively is an essential task for decision-making activities such as classification, prediction, and knowledge discovery. In this paper, we propose a new symbolic representation method for long time series based on trend features, called trend feature symbolic approximation (TFSA). The method uses a two-step mechanism to segment long time series rapidly. Unlike some previous symbolic methods, it focuses on retaining most of the trend features and patterns of the original series. A time series is represented by trend symbols, which are also suitable for use in knowledge discovery, such as association rules mining. TFSA provides the lower bounding guarantee. Experimental results show that, compared with some previous methods, it not only has better segmentation efficiency and classification accuracy, but also is applicable for use in knowledge discovery from time series.

关键词： Long time series Segmentation Trend features Symbolic Knowledge discovery

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Facile discovery of red blood cell deformation and compromised membrane/skeleton assembly in Prader–Willi

《医学前沿（英文）》 2022年第16卷第6期页码 946-956 doi: 10.1007/s11684-022-0962-x

摘要： Prader–Willi syndrome (PWS) is a rare congenital disease with genetic alterations in chromosome 15. Although genetic disorders and DNA methylation abnormalities involved in PWS have been investigated to a significant degree, other anomalies such as those in erythrocytes may occur and these have not been clearly elucidated. In the present study, we uncovered slight anemia in children with PWS that was associated with increased red blood cell (RBC) distribution width (RDW) and contrarily reduced hematocrit (HCT) values. Intriguingly, the increased ratio in RDW to HCT allowed sufficient differentiation between the PWS patients from the healthy controls and, importantly, with individuals exhibiting conventional obesity. Further morphologic examinations revealed a significant deformity in erythrocytes and mild hemolysis in PWS patients. Comprehensive mechanistic investigations unveiled compromised membrane skeletal assembly and membrane lipid composition, and revealed a reduced F-actin/G-actin ratio in PWS patients. We ascribed these phenotypic changes in erythrocytes to the observed genetic defects, including DNA methylation abnormalities. Our collective data allowed us to uncover RBC deformation in children with PWS, and this may constitute an auxiliary indicator of PWS in early childhood.

关键词： Prader–Willi syndrome early diagnosis erythrocyte deformation membrane skeleton membrane lipid

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Discovery and repurposing of artemisinin

《医学前沿（英文）》 2022年第16卷第1期页码 1-9 doi: 10.1007/s11684-021-0898-6

摘要： Malaria is an ancient infectious disease that threatens millions of lives globally even today. The discovery of artemisinin, inspired by traditional Chinese medicine (TCM), has brought in a paradigm shift and been recognized as the “best hope for the treatment of malaria” by World Health Organization. With its high potency and low toxicity, the wide use of artemisinin effectively treats the otherwise drug-resistant parasites and helps many countries, including China, to eventually eradicate malaria. Here, we will first review the initial discovery of artemisinin, an extraordinary journey that was in stark contrast with many drugs in western medicine. We will then discuss how artemisinin and its derivatives could be repurposed to treat cancer, inflammation, immunoregulation-related diseases, and COVID-19. Finally, we will discuss the implications of the “artemisinin story” and how that can better guide the development of TCM today. We believe that artemisinin is just a starting point and TCM will play an even bigger role in healthcare in the 21st century.

关键词： artemisinin drug repurposing cancer inflammation COVID-19 traditional Chinese medicine

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Robust topology optimization of multi-material lattice structures under material and load uncertainties

Yu-Chin CHAN, Kohei SHINTANI, Wei CHEN

《机械工程前沿（英文）》 2019年第14卷第2期页码 141-152 doi: 10.1007/s11465-019-0531-4

摘要： Enabled by advancements in multi-material additive manufacturing, lightweight lattice structures consisting of networks of periodic unit cells have gained popularity due to their extraordinary performance and wide array of functions. This work proposes a density-based robust topology optimization method for meso- or macro-scale multi-material lattice structures under any combination of material and load uncertainties. The method utilizes a new generalized material interpolation scheme for an arbitrary number of materials, and employs univariate dimension reduction and Gauss-type quadrature to quantify and propagate uncertainty. By formulating the objective function as a weighted sum of the mean and standard deviation of compliance, the tradeoff between optimality and robustness can be studied and controlled. Examples of a cantilever beam lattice structure under various material and load uncertainty cases exhibit the efficiency and flexibility of the approach. The accuracy of univariate dimension reduction is validated by comparing the results to the Monte Carlo approach.

关键词： robust topology optimization lattice structures multi-material material uncertainty load uncertainty univariate dimension reduction

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李四光与中国石油大发现

赵文津

《中国工程科学》 2005年第7卷第2期页码 26-34

摘要：

论述了中国石油勘探、开发和石油工业发展的客观历程，以翔实的史料指出，李四光对中国石油的大发现做出了不可替代的重要贡献。

关键词：李四光中国石油资源中国石油的大发现与开发

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工程材料研究中科学问题的思考

于翘

《中国工程科学》 1999年第1卷第3期页码 1-4

摘要：

在不少场合下，航天用工程材料处在极端条件下工作，这就对材料提出许多特殊的要求，虽然国内外有一定的研究积累，但对更精确的模型和符合特定材料的损伤的状态方程，有待深一步研究。如高级弹头再入时气动加热和粒子云侵蚀以及两者耦合效应引起弹头防护材料增大后退量的问题；空中垃圾和微流星的高速碰撞对航天器的威胁；特别是核爆和激光武器对材料的损伤和破坏，实质上是辐射引起的热击波层裂破坏，这些都属于超高速碰撞对材料的响应问题。天线罩材料、吸波材料、红外隐身材料、电磁屏蔽材料都是具有不同波长电磁波的电磁功能材料，它们对固体介质的穿透、吸收、反射等会产生响应，不同的电磁功能材料，其宏观性能的物理参量不同，但有几个参量是通用的，如介电常数、磁导率和损耗角正切，搞清这些参量与材料微观结构的关系，可以为材料设计和材料创新提供科学依据。

关键词：天线罩材料吸波材料红外隐身材料电磁兼容材料

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通过定量分析植物初级代谢产物和酶代谢库发现除草剂新作用位点 Perspective

Franck E. Dayan, Stephen O. Duke

《工程（英文）》 2020年第6卷第5期页码 509-514 doi: 10.1016/j.eng.2020.03.004

摘要：

自20世纪80年代以来，具有新分子作用位点（SOA）的除草剂一直没有被发现。从那时起，杂草对大多数商用除草剂产生了广谱抗性，这极大地增加了对具有新SOA的除草剂的需求。本文讨论了两种未被尝试过的方法，用于发现除草剂的新SOA。一些初级代谢中间产物（如原卟啉IX和鞘氨醇碱）对植物有毒性，因此，在植物体内，这些化合物的浓度水平非常低。确定所有初级代谢产物的植物毒性和代谢库大小，有利于识别相关SOA。本文讨论的发现除草剂的第一种新方法是研究导致植物毒性化合物积累的SOA，第二种方法是识别体内酶水平非常低的潜在SOA。我们知道，SOA的酶分子数量越多，杀死植物所需的除草剂就越多。现代蛋白质组学方法可以识别酶水平较低的SOA，为除草剂的发现提供依据。这些方法可能有助于发现与天然化合物更紧密相关并且可以在低剂量下使用的除草剂。

关键词：天然产物合理的生物发现作用方式除草剂

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A novel approach to minimizing material loss for computer numerical control flank-regrinding of worn

《机械工程前沿（英文）》 2023年第18卷第3期 doi: 10.1007/s11465-023-0757-z

摘要： Flanks of end mills are prone to wear in a long machining process. Regrinding is widely used in workshops to restore the flank to an original-like state. However, the traditional method involves material waste by trial and error and dramatically decreases the potential regrinding. Moreover, over-cut would happen to the flutes of worn cutters in the regrinding processes because of improper wheel path. This study presented a new approach to planning the wheel path for regrinding worn end mills to minimize material loss and recover the over-cut. In planning, a scaling method was developed to determine the maximum size of the new cutter according to the similarity of cutter shapes before and after regrinding. Then, the wheel path is first generated by envelope theory to regrind the worn area with a four-axis computer numerical control grinder according to the new size of cutters. Moreover, a second regrinding strategy is applied to recover the flute shape over-cut in the first grinding. Finally, the proposed method is verified by an experiment. Results showed that the proposed approach could save 25% of cutter material compared with the traditional method and ensure at least three regrinding times. This work effectively provides a general regrinding solution for the worn flank with maximum material-saving and regrinding period.

关键词： flank-regrinding worn end mill wheel position and orientation material loss over-cut

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面向语义的精简化多关系频繁模式发现方法

杨炳儒,张伟,钱榕

《中国工程科学》 2008年第10卷第9期页码 47-53

摘要：

多关系频繁模式发现能够直接从复杂结构化数据中发现涉及多个关系的复杂频繁模式，避免了传统方法的局限。有别于主流基于归纳逻辑程序设计技术的方法，提出了基于合取查询包含关系的面向语义的精简化多关系频繁模式发现方法，具有理论与技术基础的新颖性，解决了两种语义冗余问题。实验表明，该方法在可理解性、功能、效率以及可扩展性方面具有优势。

关键词：多关系数据挖掘频繁模式发现合取查询精简化模式

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A MATLAB code for the material-field series-expansion topology optimization method

《机械工程前沿（英文）》 2021年第16卷第3期页码 607-622 doi: 10.1007/s11465-021-0637-3

摘要： This paper presents a MATLAB implementation of the material-field series-expansion (MFSE) topo-logy optimization method. The MFSE method uses a bounded material field with specified spatial correlation to represent the structural topology. With the series-expansion method for bounded fields, this material field is described with the characteristic base functions and the corresponding coefficients. Compared with the conventional density-based method, the MFSE method decouples the topological description and the finite element discretization, and greatly reduces the number of design variables after dimensionality reduction. Other features of this method include inherent control on structural topological complexity, crisp structural boundary description, mesh independence, and being free from the checkerboard pattern. With the focus on the implementation of the MFSE method, the present MATLAB code uses the maximum stiffness optimization problems solved with a gradient-based optimizer as examples. The MATLAB code consists of three parts, namely, the main program and two subroutines (one for aggregating the optimization constraints and the other about the method of moving asymptotes optimizer). The implementation of the code and its extensions to topology optimization problems with multiple load cases and passive elements are discussed in detail. The code is intended for researchers who are interested in this method and want to get started with it quickly. It can also be used as a basis for handling complex engineering optimization problems by combining the MFSE topology optimization method with non-gradient optimization algorithms without sensitivity information because only a few design variables are required to describe relatively complex structural topology and smooth structural boundaries using the MFSE method.

关键词： MATLAB implementation topology optimization material-field series-expansion method bounded material field dimensionality reduction

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人工智能加速GPCR配体的发现 Review

陈伟, 宋驰, 冷梁, 张三印, 陈士林

《工程（英文）》 2024年第32卷第1期页码 19-29 doi: 10.1016/j.eng.2023.09.011

摘要：

G蛋白偶联受体（GPCR）在多种生理过程中发挥着关键作用，是新药发现的重要靶标。然而，传统的GPCR配体发现方法需要投入大量的时间和资源。人工智能方法的出现为GPCR配体的识别和优化提供了有利的工具，改变了GPCR配体发现的研究方式。本文从数据资源、数据描述、模型设计等方面介绍了如何利用人工智能方法构建GPCR配体发现模型，并分析了人工智能方法在GPCR药物领域的应用；提出了一种基于人工智能方法整合多组学数据的GPCR配体筛选策略；探讨了人工智能方法在GPCR研究领域面临的挑战和未来发展方向。人工智能方法与多学科的交叉融合将提高GPCR配体发现的效率。

关键词： G蛋白偶联受体配体人工智能多组学药物发现