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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 associatingIn 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.which are stored in a database and further provided for the developments of quantitative structure-propertyThe whole framework has been carried out within a molecular property prediction toolbox.

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

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    

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    

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    

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.

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    

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    

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    

Modeling and analysis of controllable output property of cantilever-beam inertial sensors based on magnetic

Guixiong LIU, Peiqiang ZHANG, Chen XU

Frontiers of Mechanical Engineering 2009, Volume 4, Issue 2,   Pages 129-133 doi: 10.1007/s11465-009-0035-8

Abstract: Based on the property of the cantilever-beam and the novel controllable mag-viscosity of magnetic fluid

Keywords: sensors     magnetic fluid     property of mag-viscosity     controllable output    

of photolysis half-lives of dyes in a continuous-flow system with the aid of quantitative structure-property

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

Frontiers of Environmental Science & Engineering 2014, Volume 8, Issue 5,   Pages 683-692 doi: 10.1007/s11783-014-0680-y

Abstract: A quantitative structure-property relationship (QSPR) study was carried out using 21 descriptors based

Keywords: dye     photolysis half-life     quantitative structure-property relationship     continuous-flow     stepwise multiple    

Preparation and property of porous hydroxyapatite as an inorganic dispersant used in suspension polymerization

XU Kaqiu, XU Jiale, WANG Yuhong

Frontiers of Chemical Science and Engineering 2008, Volume 2, Issue 1,   Pages 49-54 doi: 10.1007/s11705-008-0004-5

Abstract: The porous hydroxyapatite (HAP) for suspension polymerization dispersant was prepared using calcium carbonate and phosphoric acid as raw materials. The samples were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD) and BET nitrogen adsorption. The results show that the prepared HAP has a porous structure, low particle density, large specific surface area, uniform particle size and does not agglomerate easily between the particles. The preparation conditions for the HAP were optimized as follows: solid content of calcium carbonate aqueous suspension 90 g/L, concentration of phosphoric acid 1.0 mol/L, reaction/aging temperature 50°C, and aging time 3 h. The HAP prepared under optimal preparation conditions has 106.8 m·g of specific surface area, which is about 1.5–1.8 times as much as that of Japanese HAP or commercial HAP. Its application result in the suspension polymerization of styrene show that the porous HAP dispersant has high surface activity, excellent suspension dispersibility and stability and can markedly improve the quality of polystyrene beads.

Keywords: diffraction     stability     nitrogen adsorption     phosphoric     aqueous suspension    

Preparation and property characterization of PAA/Fe3O4 nanocomposite

WEI Shanshan, ZHANG Yi, XU Jiarui

Frontiers of Chemical Science and Engineering 2007, Volume 1, Issue 3,   Pages 233-237 doi: 10.1007/s11705-007-0042-4

Abstract: PAA/FeO nanocomposites were prepared by mixing nano-FeOvent. The materials were characterized by transmission electron microscope (TEM), Fourier transform infrared spectroscope (FTIR), thermogravimetry analysis (TGA), dynamic ultra-micro hardness tester (DUMHT) and superconducting quantum interference device (SQUID) magnetometer. Results showed that PAA coordinated with nano-FeO to form a cross-linking structure. The presence of nano-FeO enhanced the thermal stability of the nanocomposite. The elasticity and hardness of the nanocomposite increased, and the indentation depth reduced with the increase of FeO content in the composites. The nanocomposites showed superparamagnetic properties at 300 K.

Keywords: magnetometer     superparamagnetic     ultra-micro     thermogravimetry     transmission    

Effects of operating conditions on membrane charge property and nanofiltration

Li XU, Li-Shun DU, Jing HE

Frontiers of Chemical Science and Engineering 2011, Volume 5, Issue 4,   Pages 492-499 doi: 10.1007/s11705-011-1143-7

Abstract: on the permeate flux and the retention rate were explained by the variation of the membrane charge property

Keywords: nanofiltration membrane     streaming potential     Zeta potential     permeate flux     retention rate    

Robust public-private partnerships for joint railway and property development

Ka Fai NG, Hong K. LO, Yue HUAI

Frontiers of Engineering Management 2017, Volume 4, Issue 4,   Pages 437-450 doi: 10.15302/J-FEM-2017068

Abstract: Ng and Lo (2015a) developed an evaluation framework for joint railway and property development, which

Keywords: public-private partnership     BFOOD     housing and railway development    

Synthesis and electrocatalytic property of cubic and spherical nanoparticles of cobalt platinum alloys

Xiaowei TENG, Hong YANG,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 1,   Pages 45-51 doi: 10.1007/s11705-009-0308-0

Abstract: This paper describes the morphological control and electrocatalytic property of CoPt nanoparticles.

Keywords: spherical     2     4-pentanedionate     adamantanecarboxylic     acetylacetonate     electrocatalytic    

Title Author Date Type Operation

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

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

A review on the application of nanofluids in enhanced oil recovery

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

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

Journal Article

Modeling and analysis of controllable output property of cantilever-beam inertial sensors based on magnetic

Guixiong LIU, Peiqiang ZHANG, Chen XU

Journal Article

of photolysis half-lives of dyes in a continuous-flow system with the aid of quantitative structure-property

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

Journal Article

Preparation and property of porous hydroxyapatite as an inorganic dispersant used in suspension polymerization

XU Kaqiu, XU Jiale, WANG Yuhong

Journal Article

Preparation and property characterization of PAA/Fe3O4 nanocomposite

WEI Shanshan, ZHANG Yi, XU Jiarui

Journal Article

Effects of operating conditions on membrane charge property and nanofiltration

Li XU, Li-Shun DU, Jing HE

Journal Article

Robust public-private partnerships for joint railway and property development

Ka Fai NG, Hong K. LO, Yue HUAI

Journal Article

Synthesis and electrocatalytic property of cubic and spherical nanoparticles of cobalt platinum alloys

Xiaowei TENG, Hong YANG,

Journal Article