资源类型

期刊论文 608

会议视频 27

会议信息 2

年份

2024 1

2023 56

2022 51

2021 65

2020 31

2019 29

2018 31

2017 23

2016 24

2015 32

2014 26

2013 24

2012 17

2011 35

2010 31

2009 33

2008 19

2007 25

2006 15

2005 8

展开 ︾

关键词

钢结构 8

建筑科学 7

力学性能 5

三峡工程 3

优化设计 3

耐久性 3

飞机结构 3

COVID-19 2

DSM（设计结构矩阵） 2

Quantitative structure 2

imge analysis 2

stereology 2

产业结构 2

动力特性 2

压力容器技术 2

可持续发展 2

城镇建设 2

技术创新 2

数值模拟 2

展开 ︾

检索范围：

排序： 展示方式：

Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

《环境科学与工程前沿（英文）》 2011年 第5卷 第4期   页码 505-511 doi: 10.1007/s11783-011-0318-2

摘要： Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis half-life ( ) of polychlorinated biphenyls (PCBs) in water under ultraviolet (UV) radiation. Quantum chemical descriptors computed by the PM3 Hamiltonian software were used as independent variables. The cross-validated value for the optimal QSPR model is 0.966, indicating good prediction capability for lg values of PCBs in water. The QSPR results show that the largest negative atomic charge on a carbon atom ( ) and the standard heat of formation (Δ ) have a dominant effect on values of PCBs. Higher values or lower Δ values of the PCBs leads to higher lg values. In addition, the lg values of PCBs increase with the increase in the energy of the highest occupied molecular orbital values. Increasing the largest positive atomic charge on a chlorine atom and the most positive net atomic charge on a hydrogen atom in PCBs leads to the decrease of lg values.

关键词： photolysis     polychlorinated biphenyls (PCBs)     quantitative structure-property relationships (QSPRs)     quantum chemical descriptors    

HTML PDF 收藏

A computational toolbox for molecular property prediction based on quantum mechanics and quantitativestructure-property relationship

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 152-167 doi: 10.1007/s11705-021-2060-z

摘要： Chemical industry is always seeking opportunities to efficiently and economically convert raw materials to commodity chemicals and higher value-added chemical-based products. The life cycles of chemical products involve the procedures of conceptual product designs, experimental investigations, sustainable manufactures through appropriate chemical processes and waste disposals. During these periods, one of the most important keys is the molecular property prediction models associating molecular structures with product properties. In this paper, a framework combining quantum mechanics and quantitative structure-property relationship is established for fast molecular property predictions, such as activity coefficient, and so forth. The workflow of framework consists of three steps. In the first step, a database is created for collections of basic molecular information; in the second step, quantum mechanics-based calculations are performed to predict quantum mechanics-based/derived molecular properties (pseudo experimental data), which are stored in a database and further provided for the developments of quantitative structure-property relationship methods for fast predictions of properties in the third step. The whole framework has been carried out within a molecular property prediction toolbox. Two case studies highlighting different aspects of the toolbox involving the predictions of heats of reaction and solid-liquid phase equilibriums are presented.

关键词： molecular property     quantum mechanics     quantitative structure-property relationship     heat of reaction     solid-liquid phase equilibrium    

HTML PDF 收藏

Estimation of photolysis half-lives of dyes in a continuous-flow system with the aid of quantitativestructure-property relationship

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

《环境科学与工程前沿（英文）》 2014年 第8卷 第5期   页码 683-692 doi: 10.1007/s11783-014-0680-y

摘要： In this paper the photolysis half-lives of the model dyes in water solutions and under ultraviolet (UV) radiation were determined by using a continuous-flow spectrophotometric method. A quantitative structure-property relationship (QSPR) study was carried out using 21 descriptors based on different chemometric tools including stepwise multiple linear regression (MLR) and partial least squares (PLS) for the prediction of the photolysis half-life ( ) of dyes. For the selection of test set compounds, a K-means clustering technique was used to classify the entire data set, so that all clusters were properly represented in both training and test sets. The QSPR results obtained with these models show that in MLR-derived model, photolysis half-lives of dyes depended strongly on energy of the highest occupied molecular orbital ( ), largest electron density of an atom in the molecule ( ) and lipophilicity (log ). While in the model derived from PLS, besides aforementioned and descriptors, the molecular surface area ( ), molecular weight ( ), electronegativity ( ), energy of the second highest occupied molecular orbital ( ) and dipole moment ( ) had dominant effects on logt values of dyes. These were applicable for all classes of studied dyes (including monoazo, disazo, oxazine, sulfonephthaleins and derivatives of fluorescein). The results were also assessed for their consistency with findings from other similar studies.

关键词： dye     photolysis half-life     quantitative structure-property relationship     continuous-flow     stepwise multiple linear regression     partial least squares    

HTML PDF 收藏

Modeling process-structure-property relationships for additive manufacturing

Wentao YAN, Stephen LIN, Orion L. KAFKA, Cheng YU, Zeliang LIU, Yanping LIAN, Sarah WOLFF, Jian CAO, Gregory J. WAGNER, Wing Kam LIU

《机械工程前沿（英文）》 2018年 第13卷 第4期   页码 482-492 doi: 10.1007/s11465-018-0505-y

摘要：

This paper presents our latest work on comprehensive modeling of process-structure-property relationships for additive manufacturing (AM) materials, including using data-mining techniques to close the cycle of design-predict-optimize. To illustrate the process-structure relationship, the multi-scale multi-physics process modeling starts from the micro-scale to establish a mechanistic heat source model, to the meso-scale models of individual powder particle evolution, and finally to the macro-scale model to simulate the fabrication process of a complex product. To link structure and properties, a high-efficiency mechanistic model, self-consistent clustering analyses, is developed to capture a variety of material response. The model incorporates factors such as voids, phase composition, inclusions, and grain structures, which are the differentiating features of AM metals. Furthermore, we propose data-mining as an effective solution for novel rapid design and optimization, which is motivated by the numerous influencing factors in the AM process. We believe this paper will provide a roadmap to advance AM fundamental understanding and guide the monitoring and advanced diagnostics of AM processing.

关键词： additive manufacturing     thermal fluid flow     data mining     material modeling    

HTML PDF 收藏

Latest advances in ionic liquids promoted synthesis and application of advanced biomass materials

《化学科学与工程前沿（英文）》 2023年 第17卷 第7期   页码 798-816 doi: 10.1007/s11705-023-2316-x

摘要： The utilization of sustainable resources provides a path to relieving the problem of dependence on fossil resources. In this context, biomass materials have become a feasible substitute for petroleum-based materials. The development of biomass materials is booming and advanced biomass materials with various functional properties are used in many fields including medicine, electrochemistry, and environmental science. In recent years, ionic liquids have been widely used in biomass pretreatments and processing owing to their “green” characteristics and adjustable physicochemical properties. Thus, the effects of ionic liquids in biomass materials generation require further study. This review summarizes the multiple roles of ionic liquids in promoting the synthesis and application of advanced biomass materials as solvents, structural components, and modifiers. Finally, a prospective approach is proposed for producing additional higher-quality possibilities between ionic liquids and advanced biomass materials.

关键词： biomass materials     functional materials     ionic liquids     synthesis     structure-property relationship    

HTML PDF 收藏

利用碱金属离子效应进行PEDOT:PSS 热电性能工程设计 Article

Jingjin Dong, Jian Liu, Xinkai Qiu, Ryan Chiechi, L. Jan Anton Koster, Giuseppe Portale

《工程（英文）》 2021年 第7卷 第5期   页码 647-654 doi: 10.1016/j.eng.2021.02.011

摘要：

聚（3,4-乙烯二氧噻吩）:聚（苯乙烯磺酸）（PEDOT:PSS）的电学性能设计在传感器、热电（TE）发生器和太阳能电池中的空穴传输层等各种应用方面具有巨大的潜力。应用各种策略可实现PEDOT:PSS的最佳电学性能，如碱性溶液后处理。然而，目前尚不清楚碱性溶液后处理引起的结构转变背后的工作机制和确切细节。在本研究中，我们针对三种常见的绿色碱性溶液，即LiOH、NaOH和KOH的后处理效果提出了一项比较研究，利用原子力显微镜、掠入射广角X射线散射、三波段分光光度计光谱和衰减全反射傅里叶变换红外光谱等技术研究了碱性溶液后处理诱导的薄膜结构改变。碱性溶液诱导的结构改变是造成薄膜热电功率因子提高的原因，这取决于所用的碱性溶液。根据碱金属阳离子和PSS链之间的不同亲和力来解释这一结果，这种亲和力决定了PEDOT不同的去掺杂程度。本文的结果阐明了PEDOT:PSS在暴露于高pH值溶液时发生的结构重组，并可激发未来各种应用领域的pH值/离子响应器件的创新灵感。

关键词： PEDOT:PSS     热电性能     碱性溶液     后处理     结构-性能关系     掠入射广角X射线散射    

HTML PDF 收藏

关于浮选药剂的梦想 ——浮选药剂结构-性能关系和分子设计

王淀佐,姚国成

《中国工程科学》 2011年 第13卷 第3期   页码 4-11

摘要：

泡沫浮选技术从20世纪初开始规模工业应用，是矿产资源高效利用的重要手段。浮选药剂是这一技术的科学基础和关键。文章介绍并讨论了浮选药剂的结构-性能定量关系及药剂分子设计的研究历程和新进展。

关键词： 选矿     浮选药剂     结构性能     分子设计    

HTML PDF 收藏

气体分布板开孔结构对流化床干燥性能的影响

刘巍,汤文成

《中国工程科学》 2006年 第8卷 第2期   页码 47-50

摘要：

针对惰性粒子流化床干燥器，以洗衣粉悬浮液为对象，先后进行了气体分布板开直孔和开斜孔的流化干燥实验。通过测定干燥器的流体力学特性曲线，以及在相同进料量、进风温度、进风速度或惰性粒子直径条件下的体积传热系数曲线和热效率曲线，考察和分析了气体分布板两种不同的开孔结构对干燥器流体力学和传热性能的影响。结果表明，气体分布板开斜孔的床内气流阻力要高于开直孔的气流阻力，但其体积传热系数和热效率相对较高，即斜孔较直孔更加有利于床内传热。在此基础上，对惰性粒子流化床干燥器的生产调节措施进行了初步探讨。

关键词： 气体分布板     开孔结构     惰性粒子     流化床     干燥性能    

HTML PDF 收藏

Classifying multiclass relationships between ASes using graph convolutional network

《工程管理前沿（英文）》   页码 653-667 doi: 10.1007/s42524-022-0217-1

摘要： Precisely understanding the business relationships between autonomous systems (ASes) is essential for studying the Internet structure. To date, many inference algorithms, which mainly focus on peer-to-peer (P2P) and provider-to-customer (P2C) binary classification, have been proposed to classify the AS relationships and have achieved excellent results. However, business-based sibling relationships and structure-based exchange relationships have become an increasingly nonnegligible part of the Internet market in recent years. Existing algorithms are often difficult to infer due to the high similarity of these relationships to P2P or P2C relationships. In this study, we focus on multiclassification of AS relationship for the first time. We first summarize the differences between AS relationships under the structural and attribute features, and the reasons why multiclass relationships are difficult to be inferred. We then introduce new features and propose a graph convolutional network (GCN) framework, AS-GCN, to solve this multiclassification problem under complex scenes. The proposed framework considers the global network structure and local link features concurrently. Experiments on real Internet topological data validate the effectiveness of our method, that is, AS-GCN. The proposed method achieves comparable results on the binary classification task and outperforms a series of baselines on the more difficult multiclassification task, with an overall metrics above 95%.

关键词： autonomous system     multiclass relationship     graph convolutional network     classification algorithm     Internet topology    

HTML PDF 收藏

Identification of resistant pharmaceuticals in ozonation using QSAR modeling and their fate in electro-peroxone process

《环境科学与工程前沿（英文）》 2021年 第15卷 第5期 doi: 10.1007/s11783-021-1394-6

摘要：

• Effect of converting ozonation to E-peroxone was studied on pharmaceutical removal.

关键词： Ozone     Electro-peroxone     Wastewater     Quantitative structure activity relationship     Advanced oxidation processes    

HTML PDF 收藏

Approaching the upper boundary of driver-response relationships: identifying factors using a novel framework

《环境科学与工程前沿（英文）》 2023年 第17卷 第6期 doi: 10.1007/s11783-023-1676-2

摘要：

● A novel framework integrating quantile regression with machine learning is proposed.

关键词： Driver-response     Upper boundary of relationship     Interpretable machine learning     Quantile regression     Total phosphorus     Chlorophyll a    

HTML PDF 收藏

Property-performance relationship of core-shell structured black TiO photocatalyst for environmental

《环境科学与工程前沿（英文）》 2023年 第17卷 第9期 doi: 10.1007/s11783-023-1711-3

摘要：

● Properties and performance relationship of CSBT photocatalyst were investigated.

关键词： Black TiO2     Core-shell structure     Property-performance relationship     Agro-industrial effluent     Environmental remediation    

HTML PDF 收藏

Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

《环境科学与工程前沿（英文）》 2013年 第7卷 第6期   页码 803-814 doi: 10.1007/s11783-013-0547-7

摘要： Photodegradation is a major abiotic transformation pathway of toxic chemicals in the environment, which in some cases might lead to photoinduced toxicities. The data on photodegradation kinetics and photoinduced toxicities of organic chemicals are essential for their risk assessment. However, the relevant data are only available for a limited number of chemicals, due to the difficulty and high cost of experimental determination. Quantitative structure-activity relationship (QSAR) models that relate photodegradation kinetics or photoinduced toxicity of organic chemicals with their physicochemical properties or molecular structural descriptors may enable simple and fast estimation of their photochemical behaviors. This paper reviews the QSAR models on photodegradation quantum yields and rate constants for toxic organic chemicals in different media including liquid phase, gaseous phase, surfaces of plant leaves, and QSAR models on photoinduced toxicity of organic chemicals to plants, bacteria, and aquatic invertebrates. Further prospects for QSAR model development on photodegradation kinetics and photoinduced toxicity of refractory organic chemicals are proposed.

关键词： quantitative structure-activity relationship (QSAR) models     photodegradation     persistent organic pollutants     environmental media     mechanisms    

HTML PDF 收藏

Influence of reclaimed water discharge on the dissemination and relationships of sulfonamide, sulfonamide

Ning Zhang, Xiang Liu, Rui Liu, Tao Zhang, Miao Li, Zhuoran Zhang, Zitao Qu, Ziting Yuan, Hechun Yu

《环境科学与工程前沿（英文）》 2019年 第13卷 第1期 doi: 10.1007/s11783-019-1099-2

摘要：

Reclaimed water threatens the ecological safety of the Chaobai River.

SMX, TMP, and SDZ were the first three abundant antibiotics in the research area.

SRGs and intI1 were widespread with high abundance after reclaimed water recharge.

The SRGs values followed the sequence: Summer>autumn>spring>winter.

Strong correlations were detected between SRGs and environmental factors.

关键词： Sulfonamide residues     Sulfonamide resistance genes     Reclaimed water recharge     Surface water     Class one integrons    

HTML PDF 收藏

Erratum to: Using pyrosequencing and quantitative PCR to analyze microbial communities

Husen ZHANG

《环境科学与工程前沿（英文）》 2011年 第5卷 第3期   页码 488-488 doi: 10.1007/s11783-011-0342-2

HTML PDF 收藏

标题 作者 时间 类型 操作

Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

期刊论文

A computational toolbox for molecular property prediction based on quantum mechanics and quantitativestructure-property relationship

期刊论文

Estimation of photolysis half-lives of dyes in a continuous-flow system with the aid of quantitativestructure-property relationship

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

期刊论文

Modeling process-structure-property relationships for additive manufacturing

Wentao YAN, Stephen LIN, Orion L. KAFKA, Cheng YU, Zeliang LIU, Yanping LIAN, Sarah WOLFF, Jian CAO, Gregory J. WAGNER, Wing Kam LIU

期刊论文

Latest advances in ionic liquids promoted synthesis and application of advanced biomass materials

期刊论文

利用碱金属离子效应进行PEDOT:PSS 热电性能工程设计

Jingjin Dong, Jian Liu, Xinkai Qiu, Ryan Chiechi, L. Jan Anton Koster, Giuseppe Portale

期刊论文

关于浮选药剂的梦想 ——浮选药剂结构-性能关系和分子设计

王淀佐,姚国成

期刊论文

气体分布板开孔结构对流化床干燥性能的影响

刘巍,汤文成

期刊论文

Classifying multiclass relationships between ASes using graph convolutional network

期刊论文

Identification of resistant pharmaceuticals in ozonation using QSAR modeling and their fate in electro-peroxone process

期刊论文

Approaching the upper boundary of driver-response relationships: identifying factors using a novel framework

期刊论文

Property-performance relationship of core-shell structured black TiO photocatalyst for environmental

期刊论文

Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

期刊论文

Influence of reclaimed water discharge on the dissemination and relationships of sulfonamide, sulfonamide

Ning Zhang, Xiang Liu, Rui Liu, Tao Zhang, Miao Li, Zhuoran Zhang, Zitao Qu, Ziting Yuan, Hechun Yu

期刊论文

Erratum to: Using pyrosequencing and quantitative PCR to analyze microbial communities

Husen ZHANG

期刊论文