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Developing the QSPR model for predicting the storage lipid/water distribution coefficient of organic compounds

Miao Li, Jian Li, Yuchen Lu, Cenyang Han, Xiaoxuan Wei, Guangcai Ma, Haiying Yu

《环境科学与工程前沿（英文）》 2021年第15卷第2期 doi: 10.1007/s11783-020-1316-z

摘要： Abstract • A predictive model for storage lipid/water distribution coefficient was developed. • The model yields outstanding fitting performance, robustness, and predictive ability. • Hydrophobic and electrostatic interactions and molecular size dominate log Klip/w. • The model can be used in a wide application domain to predict log Klip/w values. The distribution of organic compounds in stored lipids affects their migration, transformation, bioaccumulation, and toxicity in organisms. The storage lipid/water distribution coefficient (log Klip/w) of organic chemicals, which quantitatively determines such distribution, has become a key parameter to assist their ecological security and health risk. Due to the impossibility to measure Klip/w values for a huge amount of chemicals, it is necessary to develop predictive approaches. In this work, a quantitative structure-property relationship (QSPR) model for estimating log Klip/w values of small organic compounds was constructed based on 305 experimental log Klip/w values. Quantum chemical descriptors and n-octanol/water partitioning coefficient were employed to characterize the intermolecular interactions that dominate log Klip/w values. The hydrophobic and electrostatic interactions and molecular size have been found to play important roles in governing the distribution of chemicals between lipids and aqueous phases. The regression (R2 = 0.959) and validation (Q2 = 0.960) results indicate good fitting performance and robustness of the developed model. A comparison with the predictive performance of other commercial software further proves the higher accuracy and stronger predictive ability of the developed Klip/w predictive model. Thus, it can be used to predict the Klip/w values of cycloalkanes, long-chain alkanes, halides (with fluorine, chlorine, and bromine as substituents), esters (without phosphate groups), alcohols (without methoxy groups), and aromatic compounds.

关键词： Storage lipid/water distribution coefficient log K_lip/w Organic compounds QSPR Quantum chemical descriptors

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水电站叠梁门多层取水下泄水温公式

高学平,陈弘,宋慧芳

《中国工程科学》 2011年第13卷第12期页码 63-67

摘要：

对于温度成层型水库，水电站进水口分层取水方式通常被采用，目的是有选择地取用水库的不同层水体，减免下泄低温水对下游河流环境的负面影响。目前缺乏简单实用的分层取水下泄水温的预测公式。笔者针对糯扎渡水电站工程，试验模拟水库水温分布，量测下泄水温；依据大量的试验数据，建立下泄水温预测公式；所提出的公式得到了锦屏一级电站下泄水温试验数据的验证。

关键词：温度成层型水库水电站进水口叠梁门下泄水温公式模型试验

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关于面向智能制造的设计的若干思考

David W. Rosen

《工程（英文）》 2019年第5卷第4期页码 609-614 doi: 10.1016/j.eng.2019.07.011

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Liver surgery and transplantation in China: Progress and Challenges

LAU W Y, LAI E C H

《医学前沿（英文）》 2007年第1卷第1期页码 1-5 doi: 10.1007/s11684-007-0001-y

摘要： From the limited but available information, we traced the history of developments of liver surgery and transplantation in China. Liver surgery first started in the late 1950s in China, and it soon flourished mainly because of the great demand in liver surgery and the emergence of a number of giants in liver surgery. We recognized and honoured the important contributions of these Chinese pioneers in portal hypertension, recurrent pyogenic cholangitis, hepatocellular carcinoma and liver transplantation.

关键词： transplantation pyogenic cholangitis available information important hypertension

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Ground movements due to deep excavations in Shanghai: Design charts

VARDANEGA,Charles W. W. NG,Xianfeng MA

《结构与土木工程前沿（英文）》 2014年第8卷第3期页码 201-236 doi: 10.1007/s11709-014-0253-y

摘要： Recent research has clarified the sequence of ground deformation mechanisms that manifest themselves when excavations are made in soft ground. Furthermore, a new framework to describe the deformability of clays in the working stress range has been devised using a large database of previously published soil tests. This paper aims to capitalize on these advances, by analyzing an expanded database of ground movements associated with braced excavations in Shanghai. It is shown that conventional design charts fail to take account either of the characteristics of soil deformability or the relevant deformation mechanisms, and therefore introduce significant scatter. A new method of presentation is found which provides a set of design charts that clarify the influence of soil deformability, wall stiffness, and the geometry of the excavation in relation to the depth of soft ground.

关键词： Shanghai excavations mobilizable strength design dimensionless groups design charts

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Robotized machining of big work pieces: Localization of supporting heads

Wojciech SZYNKIEWICZ, Teresa ZIELIŃSKA, Włodzimierz KASPRZAK

《机械工程前沿（英文）》 2010年第5卷第4期页码 357-369 doi: 10.1007/s11465-010-0103-0

摘要： A planner for a self adaptable and reconfigurable fixture system is proposed. The system is composed of mobile support agents that support thin sheet metal parts to minimize part dimensional deformation during drilling and milling operations. Compliant sheet metal parts are widely used in various manufacturing processes including automotive and aerospace industries. The main role of the planner is to generate an admissible plan of relocation of the mobile agents. It has to find the admissible locations for the supporting heads that provide continuous support in close proximity to the tool and trajectories of the mobile bases characterized by very high speeds during the relocation phases.

关键词： fixture robot milling drilling

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A small-scale silica gel-water adsorption system for domestic air conditioning and water heating by the recovery of solar energy

W. PAN, L. W. WANG

《能源前沿（英文）》 2020年第14卷第2期页码 328-336 doi: 10.1007/s11708-019-0623-1

摘要： A small-scale silica gel-water adsorption system with modular adsorber, which utilizes solar energy to achieve the cogeneration of domestic air conditioning and water heating effect, is proposed and investigated in this paper. A heat recovery process between two adsorbers and a mass recovery process between two evaporators are adopted to improve the overall cooling and heating performance. First, the adsorption system is tested under different modes (different mass recovery, heat recovery, and cogeneration time) to determine the optimal operating conditions. Then, the cogeneration performance of domestic cooling and water heating effect is studied at different heat transfer fluid temperatures. The results show that the optimal time for cogeneration, mass recovery, and heat recovery are 600 s, 40 s, and 40 s, respectively. When the inlet temperature of hot water is around 85°C, the largest cooling power and heating power are 8.25 kW and 21.94 kW, respectively. Under the condition of cooling water temperature of 35°C, the obtained maximum COP , COP , and SCP of the system are 0.59, 1.39, and 184.5 W/kg, respectively.

关键词： silica gel-water heat and mass recovery solar energy domestic cooling and heating

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Barriers to advancing nanotechnology to better improve and translate nanomedicines

Yuwei WANG,David W. Grainger

《化学科学与工程前沿（英文）》 2014年第8卷第3期页码 265-275 doi: 10.1007/s11705-014-1442-x

摘要： Engineered nanomaterials and nanotechnologies promise many benefits to enhance both and performance. This is now manifest in the increasing number of reported biomedical products under development and testing that contain nanotechnologies as their distinguishing performance—enhancing components. In many cases, nano-sized materials are selected to provide a specific functional aspect that contributes to improved medical performance, either or . Nanoparticles are most commonly exploited in diverse roles in topical lotions and creams, solubilization aids, for and diagnostic and targeting agents in nanomedicines and theranostics. Despite fundamental scientific excitement and many claims to nanotechnology-based improvements in new biomedical applications, several fundamental and long-standing challenges remain to be addressed using nanomedicines to make clinically important progress. This review addresses several issues that must be fairly and objectively reported and then overcome to provide truly credible performance for nanomedicines.

关键词： nanotechnology nanomedicine drug delivery therapeutic target delivery

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V-W-Mo-Cu催化剂作用下生物质醇解重油加氢精制研究

邹献武,秦特夫,李改云,黄洛华

《中国工程科学》 2014年第16卷第4期页码 69-73

摘要：为此，本文考察了V-W-Mo-Cu 催化剂作用下重油的加氢精制。结果表明，在330 ℃以上该催化剂才表现出加氢反应活性，在450 ℃时轻油产率最高可到93 %。

关键词：生物质醇解重油加氢 V-W-Mo-Cu催化剂图像处理

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Evolving perspectives on biofuels in the United States

DIRKS, Gary W. DIRKS, Jianguo WU

《能源前沿（英文）》 2012年第6卷第4期页码 379-393 doi: 10.1007/s11708-012-0213-y

摘要： Biofuels represent an important source of renewable energy and may play a crucial role in developing sustainable energy strategies for many countries and the world as a whole. The pros and cons of biofuels, however, have been debated both scientifically and politically. They remain a topic of controversy. In this paper, the evolvement of the perspectives and policies on biofuels in the United States in the past several decades was reviewed. Four different periods, that is, the period prior to 1978 (marked by the passage of the Energy Act in 1978); 1978–1989 (ending with the passage of the Clean Air Act Amendments of 1990); 1990–2004 (ending with the passage of the energy act of 2005); and 2005 to the present, which were characterized by defining events of major policy importance were identified. Each time period was assessed using the Ostrom institutional analysis and development (IAD) framework to show the impact of the evolving interests and influences of global players on policy choices related to biofuels in the United States. The US has a long history of supporting corn-based ethanol and more recently advanced biofuels. Changes in perspectives on biofuels from largely unrelated groups led to changes in policy and market dynamics. Until the late 1990s, most perspectives and policies tended to be aligned and significantly supportive of corn-based ethanol in the United States. In the early 2000s, it became clear that the complications associated with first generation biofuels and corn-based ethanol in particular, were too numerous and too severe to overlook. The need for better options has spurred interest in new technologies and more environmentally benign feedstocks, but, there is little prospect for biofuels playing a significant role in the near term without greater alignment among key players.

关键词： renewable energy biofuels energy sustainability

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Erratum to: Industrial water treatment and industrial marine outfalls: Achieving the right balance

Adrian W. K. Law, Chunyan Tang

《化学科学与工程前沿（英文）》 2017年第11卷第2期页码 290-290 doi: 10.1007/s11705-017-1639-x

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一个针对多种问题的磁盘故障预测模型 Research Article

张晓1,2,3,黎梦钰2,4,Michael NGULUBE1,2,陈泳豪1,2,赵一平1

《信息与电子工程前沿（英文）》 2023年第24卷第7期页码 980-993 doi: 10.1631/FITEE.2200496

摘要：基于日志结构合并（LSM）树的键值（KV）存储系统可优化随机写入性能，并提高读取性能，因此被广泛应用于电子商务、在线分析和实时通信等现代数据存储系统。日志结构合并树将变更的KV数据存在内存中，批量刷新至内存，优化了随机写入效率，但是在系统意外崩溃时会有数据丢失。为了避免内存中的数据丢失，RocksDB在更新内存之前，会将数据写入写前日志（WAL）中。但是开启同步WAL后系统的写入性能会受到较大的影响。在本文中，我们分析了利用本地文件系统保存WAL的一些缺陷，在此基础上提出了一种新的WAL机制，该机制根据WAL文件的特性直接管理原始设备（或分区），避免了无用的元数据更新，同时保证了数据顺序写入磁盘。实验结果表明，对于固态硬盘（SSD）SSD上的小KV数据，MyWAL可以将RocksDB的数据写入性能提高5到8倍。在NVMe SSD和非易失性存储器（NVM）上，MyWAL可以将数据写入性能提高10%–30%。此外，YCSB的结果表明，与SpanDB相比，写入延迟降低了50%。

关键词：键值（KV）存储；日志结构合并（LSM）树；非易失性存储器（NVM）；NVMe SSD；写前日志（WAL）

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土石坝SH 波地震反射成像 Article

Edward W. Woolery

《工程（英文）》 2018年第4卷第5期页码 694-701 doi: 10.1016/j.eng.2018.08.009

摘要：

评价地下物性和地质特征成像（如断层、空洞、低速层等）是近地表地球物理学中的经典问题，这些问题通常会危害岩土工程，尤其对大型土石防洪坝这类高危结构物危害更大。在美国，由于大部分重要的基础设施在20 世纪初至20 世纪中叶设计建成，目前这些堤坝已处于设计寿命的末期，之前被人忽略的或者在设计建造过程中被认为无关紧要的细微缺陷将会对堤坝安全造成严重威胁。这些构造在高水动力条件下会加速薄弱区域的恶化，并破坏其长期完整性。仅用传统钻探技术解决大坝的相关问题通常存在不足（缺乏横向分辨率），过高的成本同样限制了钻探技术的发展。然而，有选择的岩土钻探技术与近地表地球物理相结合，尤其是对堤坝内部细小结构和地质基础条件成像方面的剪切波（shear-wave，SH 波）地震反射技术，可以有效地降低堤坝修复工程所需的成本。为支持上述观点，本文以美国中部两个防洪坝为例，对其原位组分和工程建设组分进行SH 波地震反射成像。

关键词：地球物理地震反射剪切波近地表坝体安全

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全球旅行和接触限制对减缓COVID-19 疫情大流行作用的评估 Article

赖圣杰, Nick W. Ruktanonchai, Alessandra Carioli, Corrine W. Ruktanonchai, Jessica R.

《工程（英文）》 2021年第7卷第7期页码 914-923 doi: 10.1016/j.eng.2021.03.017

摘要：

为了减缓新冠病毒肺炎（COVID-19）疫情的大流行，全球已广泛实施了旅行限制和保持社交距离的措施，但这些干预措施在不同地区和时间方面的有效性尚待深入研究。基于2020年第一波疫情期间135个国家或地区手机定位数据获得的人口流动指标，我们构建了一个元人口流行病学模型（metapopulation epidemiological model），用于评估全球旅行和接触限制对遏制不同地区COVID-19传播的影响。研究发现，如果未采取这些干预措施，截至2020年5月31日，研究地区（135个国家或地区）的累计COVID-19病例数可能已增加97倍（四分位距为79~116）。然而，这些措施的有效性取决于干预的及时性、强度和持续时长，并且不同人群、地区和季节的发病严重程度有所差异。此外，本研究结果强调，在放松干预措施期间，并且在有效的疫苗普及和实现群体免疫之前，在一定程度上，仍需采取减少人员接触的措施，以避免下一波疫情的快速出现和再次采取全面封锁措施。

关键词： COVID-19 大流行人口流动旅行限制保持社交距离

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Industrial water treatment and industrial marine outfalls: Achieving the right balance

Adrian W. K. Law,Chunyan Tang

《化学科学与工程前沿（英文）》 2016年第10卷第4期页码 472-479 doi: 10.1007/s11705-016-1592-0

摘要： Industrial water treatment and industrial marine outfalls both function together to reduce the pollutant concentrations in the effluent and mitigate the potential impact on the environment. The former uses environmental treatment technology with energy and material cost considerations, while the latter utilizes the natural assimilation potential of the coastal water environment achievable at the outfall location. Because of their synergistic nature, marine outfalls are now commonly used for the disposal of partially treated domestic and industrial effluents in many coastal cities around the world, with many successful examples of low and acceptable risks to the environment. The objective of this paper is to review their balance from both environmental and economic considerations. We also discuss the end-of-the-pipe and mixing zone approaches for industrial effluents, and give some recommendations particularly for developing countries. Finally, we emphasize that a compulsory and vigorous monitoring program is essential regardless of how the balance is achieved.

关键词： industrial effluent treatment industrial marine outfalls economic and environmental considerations