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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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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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Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

《化学科学与工程前沿（英文）》 2022年 第16卷 第1期   页码 1-3 doi: 10.1007/s11705-021-2134-y

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Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 168-182 doi: 10.1007/s11705-021-2056-8

摘要： Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified.

关键词： computer-aided molecular design     bio-oil additives     molecular signature descriptor    

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Convective heat transfer in helical coils for constant-property and variable-property flows with high

Yufei MAO, Liejin GUO, Bofeng BAI, Ximin ZHANG

《能源前沿（英文）》 2010年 第4卷 第4期   页码 546-552 doi: 10.1007/s11708-010-0116-8

摘要： Forced convection heat transfer of single-phase water in helical coils was experimentally studied. The testing section was constructed from a stainless steel round tube with an inner diameter of 10 mm, coil diameter of 300 mm, and pitch of 50 mm. The experiments were conducted over a wide Reynolds number range of 40000 to 500000. Both constant-property flows at normal pressure and variable-property flows at supercritical pressure were investigated. The contribution of secondary flow in the helical coil to heat transfer was gradually suppressed with increasing Reynolds number. Hence, heat transfer coefficients of the helical tube were close to those of the straight tube under the same flow conditions when the Reynolds number is large enough. Based on the experimental data, heat transfer correlations for both incompressible flows and supercritical fluid flows through helical coils were proposed.

关键词： convective heat transfer     helical coils     high Reynolds number     supercritical pressure     variable property    

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Progress on molecular biomarkers and classification of malignant gliomas

null

《医学前沿（英文）》 2013年 第7卷 第2期   页码 150-156 doi: 10.1007/s11684-013-0267-1

摘要：

Gliomas are the most common primary intracranial tumors in adults. Anaplastic gliomas (WHO grade III) and glioblastomas (WHO grade IV) represent the major groups of malignant gliomas in the brain. Several diagnostic, predictive, and prognostic biomarkers for malignant gliomas have been reported over the last few decades, and these markers have made great contributions to the accuracy of diagnosis, therapeutic decision making, and prognosis of patients. However, heterogeneity in patient outcomes may still be observed, which highlights the insufficiency of a classification system based purely on histopathology. Great efforts have been made to incorporate new information about the molecular landscape of gliomas into novel classifications that may potentially guide treatment. In this review, we summarize three distinctive biomarkers, three most commonly altered pathways, and three classifications based on microarray data in malignant gliomas.

关键词： malignant glioma     molecular biomarker     IDH1     MGMT     molecular classification    

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A review on the application of nanofluids in enhanced oil recovery

《化学科学与工程前沿（英文）》 2022年 第16卷 第8期   页码 1165-1197 doi: 10.1007/s11705-021-2120-4

摘要： Enhanced oil recovery (EOR) has been widely used to recover residual oil after the primary or secondary oil recovery processes. Compared to conventional methods, chemical EOR has demonstrated high oil recovery and low operational costs. Nanofluids have received extensive attention owing to their advantages of low cost, high oil recovery, and wide applicability. In recent years, nanofluids have been widely used in EOR processes. Moreover, several studies have focused on the role of nanofluids in the nanofluid EOR (N-EOR) process. However, the mechanisms related to N-EOR are unclear, and several of the mechanisms established are chaotic and contradictory. This review was conducted by considering heavy oil molecules/particle/surface micromechanics; nanofluid-assisted EOR methods; multiscale, multiphase pore/core displacement experiments; and multiphase flow fluid-solid coupling simulations. Nanofluids can alter the wettability of minerals (particle/surface micromechanics), oil/water interfacial tension (heavy oil molecules/water micromechanics), and structural disjoining pressure (heavy oil molecules/particle/surface micromechanics). They can also cause viscosity reduction (micromechanics of heavy oil molecules). Nanofoam technology, nanoemulsion technology, and injected fluids were used during the EOR process. The mechanism of N-EOR is based on the nanoparticle adsorption effect. Nanoparticles can be adsorbed on mineral surfaces and alter the wettability of minerals from oil-wet to water-wet conditions. Nanoparticles can also be adsorbed on the oil/water surface, which alters the oil/water interfacial tension, resulting in the formation of emulsions. Asphaltenes are also adsorbed on the surface of nanoparticles, which reduces the asphaltene content in heavy oil, resulting in a decrease in the viscosity of oil, which helps in oil recovery. In previous studies, most researchers only focused on the results, and the nanoparticle adsorption properties have been ignored. This review presents the relationship between the adsorption properties of nanoparticles and the N-EOR mechanisms. The nanofluid behaviour during a multiphase core displacement process is also discussed, and the corresponding simulation is analysed. Finally, potential mechanisms and future directions of N-EOR are proposed. The findings of this study can further the understanding of N-EOR mechanisms from the perspective of heavy oil molecules/particle/surface micromechanics, as well as clarify the role of nanofluids in multiphase core displacement experiments and simulations. This review also presents limitations and bottlenecks, guiding researchers to develop methods to synthesise novel nanoparticles and conduct further research.

关键词： nanofluid     EOR mechanism     nanoparticle adsorption     interface property     internal property    

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Molecular classification and molecular targeted therapy of cancer

null

《医学前沿（英文）》 2013年 第7卷 第2期   页码 147-149 doi: 10.1007/s11684-013-0274-2

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分子电子学的发展 Review

Paven Thomas Mathew, 房丰洲

《工程（英文）》 2018年 第4卷 第6期   页码 760-771 doi: 10.1016/j.eng.2018.11.001

摘要：

分子电子学（moletronics）是用分子作为单元对分子电子学器件进行装配。这是一个包含物理、化学、材料科学及工程等学科的多学科交叉领域。分子电子学致力于使硅元件尺寸进一步减小。科学家已经在等效分子器件方面进行了诸多探索性研究。分子电子学在电子以及光子应用中逐渐产生影响，如导电聚合物、光色材料、有机超导体、电致变色材料等。为了满足减小硅片尺寸的需求，研究人员有必要将这种新型技术引入到分子层面。虽然分子层面仪器的实验验证和建模分析是一项艰巨的任务，但分子电子学领域依然出现了突破性进展。本文将对不同分子器件和潜在的适用于不同器件的分子应用结合起来进行讨论，如分子晶体管、分子二极管、分子电容、分子导线和分子绝缘体等。本文简要讨论未来的发展趋势以及介绍各种基于石墨烯已取得一定研究成果的分子仪器。

关键词： 分子电子学     分子晶体管     分子二极管     分子电容器     分子导线     石墨烯    

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Experimental study on compaction-induced anisotropic mechanical property of rockfill material

Xiangtao ZHANG, Yizhao GAO, Yuan WANG, Yu-zhen YU, Xun SUN

《结构与土木工程前沿（英文）》 2021年 第15卷 第1期   页码 109-123 doi: 10.1007/s11709-021-0693-0

摘要： The anisotropy of rockfill materials has a significant influence on the performance of engineering structures. However, relevant research data are very limited, because of the difficulty with preparing specimens with different inclination angles using traditional methods. Furthermore, the anisotropy test of rockfill materials is complex and complicated, especially for triaxial tests, in which the major principal stress plane intersects with the compaction plane at different angles. In this study, the geometric characteristics of a typical particle fraction consisting of a specific rockfill material were statistically investigated, and the distribution characteristics of particle orientation in specimens prepared via different compaction methods were examined. For high-density rockfill materials, a set of specimen preparation devices for inclined compaction planes was developed, and a series of conventional triaxial compression tests with different principal stress direction angles were conducted. The results reveal that the principal stress direction angle has a significant effect on the modulus, shear strength, and dilatancy of the compacted rockfill materials. Analysis of the relationship between the principal stress direction angles, change in the stress state, and change in the corresponding dominant shear plane shows that the angle between the compacted surface and dominant shear plane is closely related to interlocking resistance associated with the particle orientation. In addition, different principal stress direction angles can change the extent of the particle interlocking effect, causing the specimen to exhibit different degrees of anisotropy.

关键词： rockfill     inclination of specimen preparation     anisotropy     mechanical property     mechanism    

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Experimental research on the mechanical property of prestressing steel wire during and after heating

ZHENG Wenzhong, HU Qiong, ZHANG Haoyu

《结构与土木工程前沿（英文）》 2007年 第1卷 第2期   页码 247-254 doi: 10.1007/s11709-007-0031-1

摘要： The mechanical property of prestressing steel wire during and after heating is the key factor in the design of fire resistance and after-fire damage evaluation of prestressed structures. Tensile experiment of 16 prestressing steel wires ( = 1770 N/mm, = 5 mm, low relaxation of stress) at high temperature and tensile experiment of 14 prestressed steel wires after heating are carried out. According to the experiment, the shapes of stress-strain curves of steel wire at high temperature go smooth and the mechanical property indexes of the steel wire such as strength, modulus of elasticity, etc., degenerate continuously as temperature increased. According to the experiment after heating, the mechanical property of steel wire varies little when the highest temperature that the steel wire has ever been heated to is lower than 300vH; while the stress-strain curves of steel wire become more ductile and the mechanical property indexes of the steel wire degenerate gradually when the highest temperature is higher than 300vH. By applying the theory of viscoelastic mechanics, stress-strain curves of steel wire at high temperatures without loading rate influence are obtained. The law of mechanical property indexes of the wire is presented. The mathematical models of the stress-strain relationship of the pre-stressed steel wire are established. All can serve as basic data for the analysis of fire resistance and after-fire damage evaluation of pre-stressed structures.
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深圳城市供水系统产权结构重组模式及评价

肖文,欧阳芳锐,王先甲

《中国工程科学》 2004年 第6卷 第7期   页码 48-52

摘要：

提出了城市供水系统产权结构重组的两种基本模式，运用制度经济学和管理学理论，提出产权结构模式评价的指标与方法，分析了这两种产权结构模式的特性和在这两种模式下不同利益主体的行为与利益关系的变化特点及优缺点，并提出了缓解劣势的手段与方法。

关键词： 城市供水     产权结构     产权重组     产权模式评价    

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novel strategy for the construction of silk fibroin–SiO composite aerogel with enhanced mechanical property

《化学科学与工程前沿（英文）》 2023年 第17卷 第3期   页码 288-297 doi: 10.1007/s11705-022-2222-7

摘要： The practical application of silica aerogels is an enormous challenge due to the difficulties in improving both mechanical property and thermal insulation performance. In this work, silk fibroin was used as scaffold to improve the mechanical property and thermal insulation performance of silica aerogels. The ungelled SiO2 precursor solution was impregnated into silk fibroin to prepare silk fibroin–SiO2 composite aerogels via sol−gel method followed by freeze-drying. By virtue of the interfacial hydrogen-bonding interactions and chemical reactions between silk fibroin and silica nanoparticles, SiO2 was well-dispersed in the silk fibroin aerogel and composite aerogels exhibited enhanced mechanical property. By increasing the loading of silk fibroin from 15 wt % to 21 wt %, the maximum compressive stress was enhanced from 0.266 to 0.508 MPa when the strain reached 50%. The thermal insulation performance of the composite aerogels was improved compared with pure silica aerogel, as evidenced that the thermal conductivity was decreased from 0.0668 to 0.0341 W∙m‒1∙K‒1. Moreover, the composite aerogels exhibited better hydrophobicity and fire retardancy compared to pure silica aerogel. Our work provides a novel approach to preparing silk fibroin–SiO2 composite aerogels with enhanced mechanical property and thermal insulation performance, which has potential application as thermal insulation material.

关键词： silica aerogel     silk fibroin     impregnation     thermal insulation     mechanical property    

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Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,

《化学科学与工程前沿（英文）》 2010年 第4卷 第3期   页码 250-256 doi: 10.1007/s11705-009-0281-7

摘要： Two kinds of heavy oils were fractionated into eight fractions by Liquid-Solid Adsorption Chromatography, respectively, and samples were collected to measure properties. According to the elemental analysis, molecular weight and H-NMR data, average molecular structures of polycyclic aromatic and heavy resin were constructed with improved Brown-Ladner (B-L) method and several corrections. And then, the most stable conformations of polycyclic aromatic and heavy resin in vacuum and toluene solution were obtained by molecular dynamic simulation, and the molecular size was gotten via the radius of gyration analysis. The results showed that the radius of gyration of polycyclic aromatic and heavy resin was 0.55–0.70 nm in vacuum and 0.60–0.90 nm in toluene solution. With molecular weight increasing, the molecular size in vacuum and toluene solution also increased. Due to the swelling behavior of solvent, the alkyl side chains of heavy oil molecule in solution were more stretched. Thus, the molecular size in toluene solution was larger than that in vacuum.

关键词： dynamic simulation     molecular dynamic     behavior     molecule     Adsorption Chromatography    

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Meshing stiffness property and meshing status simulation of harmonic drive under transmission loading

《机械工程前沿（英文）》 2022年 第17卷 第2期 doi: 10.1007/s11465-022-0674-6

摘要： The multitooth meshing state of harmonic drive (HD) is an important basic characteristic of its high transformation precision and high bearing capacity. Meshing force distribution affects the load sharing of the tooth during meshing, and theoretical research remains insufficient at present. To calculate the spatial distributed meshing forces and loading backlashes along the axial direction, an iterative algorithm and finite element model (FEM) is proposed to investigate the meshing state under varied transmission loading. The displacement formulae of meshing point under tangential force are derived according to the torsion of the flexspline cylinder and the bending of the tooth. Based on the relationship of meshing forces and circumferential displacements, meshing forces and loading backlashes in three cross-sections are calculated with the algorithm under gradually increased rotation angles of circular spline, and the results are compared with FEM. Owing to the taper deformation of the cup-shaped flexspline, the smallest initial backlash and the earliest meshing point appear in the front cross-section far from the cup bottom, and then the teeth in the middle cross-section of the tooth rim enter the meshing and carry most of the loading. Theoretical and numerical research show that the flexibility is quite different for varied meshing points and tangential force amplitude because of the change of contact status between the flexspline and the wave generator. The meshing forces and torsional stiffness of the HD are nonlinear with the torsional angle.

关键词： harmonic drive     meshing flexibility matrix     meshing force     loading backlash     flexspline     contact analysis    

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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

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

Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

期刊论文

Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

期刊论文

Convective heat transfer in helical coils for constant-property and variable-property flows with high

Yufei MAO, Liejin GUO, Bofeng BAI, Ximin ZHANG

期刊论文

Progress on molecular biomarkers and classification of malignant gliomas

null

期刊论文

A review on the application of nanofluids in enhanced oil recovery

期刊论文

Molecular classification and molecular targeted therapy of cancer

null

期刊论文

分子电子学的发展

Paven Thomas Mathew, 房丰洲

期刊论文

Experimental study on compaction-induced anisotropic mechanical property of rockfill material

Xiangtao ZHANG, Yizhao GAO, Yuan WANG, Yu-zhen YU, Xun SUN

期刊论文

Experimental research on the mechanical property of prestressing steel wire during and after heating

ZHENG Wenzhong, HU Qiong, ZHANG Haoyu

期刊论文

深圳城市供水系统产权结构重组模式及评价

肖文,欧阳芳锐,王先甲

期刊论文

novel strategy for the construction of silk fibroin–SiO composite aerogel with enhanced mechanical property

期刊论文

Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,

期刊论文

Meshing stiffness property and meshing status simulation of harmonic drive under transmission loading

期刊论文