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

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 152-167 doi: 10.1007/s11705-021-2060-z

Abstract: During these periods, one of the most important keys is the molecular property prediction models associatingmolecular structures with product properties.In this paper, a framework combining quantum mechanics and quantitative structure-property relationshipis established for fast molecular property predictions, such as activity coefficient, and so forth.The whole framework has been carried out within a molecular property prediction toolbox.

Keywords： molecular property     quantum mechanics     quantitative structure-property relationship     heat of reaction    

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A dream of flotation reagents—study on relationship between structure and property of flotation reagentsand molecular design

Wang Dianzuo,Yao Guocheng

Strategic Study of CAE 2011, Volume 13, Issue 3,   Pages 4-11

Abstract: The paper introduced the relationship between structure and property of flotation reagents, and discussedthe hisftory and new progress on molecular design of flotation reagents.

Keywords： mineral processing     flotation reagents     structure and property     molecular design    

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Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 1,   Pages 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

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 168-182 doi: 10.1007/s11705-021-2056-8

Abstract: In this work, computer-aided molecular design tools were developed to design optimal solvents to upgradeAs different property prediction models consist different levels of structural information, molecularBecause of the differences in the required structural information of different property prediction modelsDue to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular

Keywords： 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

Frontiers in Energy 2010, Volume 4, Issue 4,   Pages 546-552 doi: 10.1007/s11708-010-0116-8

Abstract: Both constant-property flows at normal pressure and variable-property flows at supercritical pressure

Keywords： 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

Chuanbao Zhang, Zhaoshi Bao, Wei Zhang, Tao Jiang

Frontiers of Medicine 2013, Volume 7, Issue 2,   Pages 150-156 doi: 10.1007/s11684-013-0267-1

Abstract: Great efforts have been made to incorporate new information about the molecular landscape of gliomas

Keywords： malignant glioma     molecular biomarker     IDH1     MGMT     molecular classification    

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A review on the application of nanofluids in enhanced oil recovery

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 8,   Pages 1165-1197 doi: 10.1007/s11705-021-2120-4

Abstract: 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.

Keywords： nanofluid     EOR mechanism     nanoparticle adsorption     interface property     internal property    

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Molecular classification and molecular targeted therapy of cancer

Miao Xu, Jianyong Shao, Yixin Zeng

Frontiers of Medicine 2013, Volume 7, Issue 2,   Pages 147-149 doi: 10.1007/s11684-013-0274-2

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Advances in Molecular Electronics: A Brief Review Review

Paven Thomas Mathew, Fengzhou Fang

Engineering 2018, Volume 4, Issue 6,   Pages 760-771 doi: 10.1016/j.eng.2018.11.001

Abstract:

The field of molecular electronics, also known as moletronics, deals with the assembly of molecularNovel research has been performed in developing electrical-equivalent molecular components.Since there is a need to reduce the size of the silicon chip, attaining such technology at the molecularAlthough the experimental verification and modeling of molecular devices present a daunting task, vitalThis article combines an overview of various molecular components, such as molecular transistors, diodes

Keywords： Moletronics     Molecular transistor     Molecular diode     Molecular capacitor     Molecular wire     Graphene    

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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

Frontiers of Structural and Civil Engineering 2021, Volume 15, Issue 1,   Pages 109-123 doi: 10.1007/s11709-021-0693-0

Abstract: 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.

Keywords： 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

Frontiers of Structural and Civil Engineering 2007, Volume 1, Issue 2,   Pages 247-254 doi: 10.1007/s11709-007-0031-1

Abstract: The mechanical property of prestressing steel wire during and after heating is the key factor in the, the shapes of stress-strain curves of steel wire at high temperature go smooth and the mechanical propertyAccording to the experiment after heating, the mechanical property of steel wire varies little when thelower than 300vH; while the stress-strain curves of steel wire become more ductile and the mechanical propertyThe law of mechanical property indexes of the wire is presented.
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Evaluation and Recombination of Property Right Configuration for Urban Water Supply System

Xiao Wen,Ouyang Fangrui,Wang Xianjia

Strategic Study of CAE 2004, Volume 6, Issue 7,   Pages 48-52

Abstract:

In this paper, two basic models of recombination of property right configuration for urban water supplyThe evaluation index and methodology of property right configuration for urban water supply system areThe characteristics of the two property right configuration models and actions of different benefit bodiesThe strong points and shortcomings of the two property right models are analyzed.

Keywords： urban water supply system     property right configuration     recombination of property right     evaluation ofproperty right model    

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

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 3,   Pages 288-297 doi: 10.1007/s11705-022-2222-7

Abstract: application of silica aerogels is an enormous challenge due to the difficulties in improving both mechanical propertyIn this work, silk fibroin was used as scaffold to improve the mechanical property and thermal insulationwas well-dispersed in the silk fibroin aerogel and composite aerogels exhibited enhanced mechanical propertynovel approach to preparing silk fibroin–SiO2 composite aerogels with enhanced mechanical property

Keywords： 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,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 250-256 doi: 10.1007/s11705-009-0281-7

Abstract: According to the elemental analysis, molecular weight and H-NMR data, average molecular structures ofconformations of polycyclic aromatic and heavy resin in vacuum and toluene solution were obtained by moleculardynamic simulation, and the molecular size was gotten via the radius of gyration analysis.With molecular weight increasing, the molecular size in vacuum and toluene solution also increased.Thus, the molecular size in toluene solution was larger than that in vacuum.

Keywords： 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

Frontiers of Mechanical Engineering 2022, Volume 17, Issue 2, doi: 10.1007/s11465-022-0674-6

Abstract: 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.

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

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Title Author Date Type Operation

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

Journal Article

A dream of flotation reagents—study on relationship between structure and property of flotation reagentsand molecular design

Wang Dianzuo,Yao Guocheng

Journal Article

Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

Journal Article

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

Journal Article

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

Yufei MAO, Liejin GUO, Bofeng BAI, Ximin ZHANG

Journal Article

Progress on molecular biomarkers and classification of malignant gliomas

Chuanbao Zhang, Zhaoshi Bao, Wei Zhang, Tao Jiang

Journal Article

A review on the application of nanofluids in enhanced oil recovery

Journal Article

Molecular classification and molecular targeted therapy of cancer

Miao Xu, Jianyong Shao, Yixin Zeng

Journal Article

Advances in Molecular Electronics: A Brief Review

Paven Thomas Mathew, Fengzhou Fang

Journal Article

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

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

Journal Article

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

ZHENG Wenzhong, HU Qiong, ZHANG Haoyu

Journal Article

Evaluation and Recombination of Property Right Configuration for Urban Water Supply System

Xiao Wen,Ouyang Fangrui,Wang Xianjia

Journal Article

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

Journal Article

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

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

Journal Article

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

Journal Article