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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    

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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    

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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    

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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    

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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    

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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    

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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    

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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    

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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    

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Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

《化学科学与工程前沿（英文）》 2015年 第9卷 第1期   页码 105-113 doi: 10.1007/s11705-015-1502-x

摘要： The phase behavior of twelve synthesized -sitosteryl fatty acid esters with acyl moieties with different chain lengths (C2:0-C18:0) and different degrees of unsaturation (C18:1-C18:3) were investigated in pure and mixed Langmuir monolayers with phospholipids. The surface-pressure isotherms showed that short chain -sitosteryl fatty acid esters gave smaller mean molecular areas and had decreased monolayer stability and the long chain steryl esters did not produce collapsed plateaus. All the steryl esters displayed strong condensing effects, but there was a pronounced structural dependency: medium chain esters (C8 and C10) were less efficient than short and long chain esters. Atomic force microscopy imaging demonstrated that monolayers mixed with dipalmitoyl phosphatidylcholine (DPPC) displayed both DPPC-rich and steryl lipid-rich domains. However, the height and area differences between the two phases and the roughness and morphologic patterns were very dependent on the steryl lipid concentrations as well as the length, the degree of unsaturation and the molecular conformations of the acyl segments. These findings not only provide a better understanding of the interactions between phytosteryl hydrophobic derivatives and biomembranes, but also may be of general use for the design and engineering of phytosterol structural derivations for specific food and pharmaceutical applications.

关键词： β-sitosteryl fatty acid esters     dipalmitoyl phosphatidylcholine     Langmuir monolayer     condensing effect     structure-activity relationship    

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Stress-strain relationship with soil structural parameters of collapse loess

SHAO Shengjun, LONG Jiyong, YU Qinggao

《结构与土木工程前沿（英文）》 2008年 第2卷 第2期   页码 151-160 doi: 10.1007/s11709-008-0020-z

摘要： Through the tri-axial shearing tests of unsaturated intact loess and based on the concept of comprehensive soil structural potential, this paper reveals the changing laws of soil structural property under the tri-axial stress conditions and establishes a mathematical expression equation of structural parameters, whereby reflecting the effects of unsaturated loess water content, stress and strain states, which is introduced into the shearing stress and shearing strain relation to obtain the structural stress-strain relation. The tests reveal that the loess dilatancy is of shearing contraction and shearing expansion, whereby indicating that there is a good linear relation between the stress ratio and shearing expansion strain ratio. The larger consolidation confining pressure is, the larger the stress of shearing contraction and expansion critical point is; and the larger water content is, the smaller the strain ratio of shearing contraction and expansion critical point is. Finally, the constitutive model is established to reflect the variation in loess structure, stress-strain softening and hardening, and shearing contraction and shearing expansion features. Through the comparative analysis, the stress-strain curves described by the constitutive relationship are found to be in good conformity with test results, whereby testing the rationality of the model in this paper.

关键词： hardening     shearing expansion     unsaturated     structural property     mathematical expression    

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硫乳霉素衍生物的合成、表征和抗真菌评价 Article

吕培, 陈议亮, 王大伟, 吴祥为, 李庆孝, 华日茂

《工程（英文）》 2020年 第6卷 第5期   页码 560-568 doi: 10.1016/j.eng.2019.10.016

摘要：

以抑菌活性化合物3-酰基硫代季酮酸为先导，根据3-酰基硫代内酯与蛋白质C171Q KasA的结合模式，设计、合成并表征了一系列5位取代不同的3-酰基硫代季酮酸衍生物。筛选了目标化合物对苹果腐烂病菌（Valsa mali）、新月弯孢菌（Curvularia lunata）、禾谷镰刀菌（Fusarium graminearum）和番茄尖镰孢菌（Fusarium oxysporum f. sp. lycopersici）的抑菌活性。大多数目标化合物在浓度为50 μg·mL–1时对供试菌表现出良好的抑菌活性，其中化合物11c和11i具有最高的广谱抑菌活性。11c和11i对供试菌的有效中浓度（EC50）值分别为1.9~10.7 μg·mL–1和3.1~7.8 μg·mL–1，而嘧菌酯（azoxystrobin）、多菌灵（carbendazim）和氟吡菌酰胺（fluopyram）3种杀真菌剂对苹果腐烂病菌的EC50值分别为0.30、4.22和大于50 μg·mL–1；对新月弯孢菌的EC50值分别为6.7、41.7和0.18 μg·mL–1；对禾谷镰刀菌的EC50值分别为22.4、0.42和0.43 μg·mL–1；对番茄尖镰孢菌的EC50值分别为4.3、0.12和大于50 μg·mL–1。对目标化合物对抗新月弯孢菌的结构及活性进行分析，得到具有统计学意义的比较分子场分析（CoMFA）模型，该模型具有较高预测能力（q2 = 0.9816、r2 = 0.8060），其可靠性得到进一步验证。5位苯亚甲基上的不同取代基对目标化合物活性有显著影响，在苯亚甲基苯环上引入卤素原子可以提高目标化合物对供试菌的活性。

关键词： 3-酰基硫代四酸     杀真菌剂     定量构效关系     抗菌活性    

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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    

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乳化炸药结构与稳定性关系的研究

汪旭光,申英锋

《中国工程科学》 2000年 第2卷 第2期   页码 24-29

摘要：

文章从结构角度出发，系统分析了乳化炸药乳胶体稳定性的各个因素，并得出了零渗透压体系在结构上最为稳定的结论。实验测定表明，几种较稳定的乳胶配方均接近为零渗透压体系。

关键词： 乳化炸药     结构     稳定性    

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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    

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标题 作者 时间 类型 操作

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

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

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

期刊论文

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

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

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

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

期刊论文

Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

期刊论文

Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

期刊论文

Stress-strain relationship with soil structural parameters of collapse loess

SHAO Shengjun, LONG Jiyong, YU Qinggao

期刊论文

硫乳霉素衍生物的合成、表征和抗真菌评价

吕培, 陈议亮, 王大伟, 吴祥为, 李庆孝, 华日茂

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

乳化炸药结构与稳定性关系的研究

汪旭光,申英锋

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