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Molecular dynamics investigation of mechanical properties of single-layer phagraphene

Ali Hossein Nezhad SHIRAZI

Frontiers of Structural and Civil Engineering 2019, Volume 13, Issue 2,   Pages 495-503 doi: 10.1007/s11709-018-0492-4

Abstract: two-dimensional (2D) full carbon allotrope with very interesting mechanical, electronic, optical, and thermal propertiesThe objective of this study is to investigate the mechanical properties of this new graphene like 2DIn this work, mechanical properties of phagraphene have been studied not only in the defect-free form, but also with the critical defect of line cracks, using the classical molecular dynamics simulationsWe studied different crack lengths to explore the influence of defects on the mechanical properties of

Keywords: phaqraphene     mechanical properties     crack propaqation     molecular dynamics     thermal effects    

Tetra-detector size exclusion chromatography characterization of molecular and solution properties of

Qingbin Guo,Sheng Chang

Frontiers of Environmental Science & Engineering 2017, Volume 11, Issue 2, doi: 10.1007/s11783-017-0922-x

Abstract: Tetra-detector HPSEC was evaluated for the SMP characterization Molecular weight and intrinsic viscosityproperties of soluble microbial products (SMP) is critical for understanding the membrane filtrationaverage molecular weights, and hydrodynamic sizes of the SMP polysaccharides were also explored.tetra-detector HPSEC analysis were proposed for the characterization of the viscous and osmotic pressure propertiesproperties determined by the tetra-detector HPSEC analysis.

Keywords: Soluble microbial product     Extracellular polymeric substance     Membrane bioreactor     Membrane fouling     Molecular    

Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modifiedasphalt based on molecular dynamics simulation

Dongliang HU, Jianzhong PEI, Rui LI, Jiupeng ZHANG, Yanshun JIA, Zepeng FAN

Frontiers of Structural and Civil Engineering 2020, Volume 14, Issue 1,   Pages 109-122 doi: 10.1007/s11709-019-0579-6

Abstract: This study investigated the self-healing and interface properties of crumb rubber modified asphalt (CRMA) using thermodynamic parameters based on the molecular simulation approach.The molecular models of CRMA were built with representative structures of the virgin asphalt and theThe interface properties were evaluated by characterizing the adhesion capability, the debonding potentialComparing with the interfacial properties of the asphalt-SiO interface, the asphalt-Al O interface

Keywords: crumb rubber modified asphalt     surface free energy     self-healing     interface properties     molecular dynamics    

Uncovering the effect of poly(ethylene-co-vinyl alcohol) molecular weight and vinyl alcohol content onmorphology, antifouling, and permeation properties of polysulfone ultrafiltration membrane: thermodynamic

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 10,   Pages 1484-1502 doi: 10.1007/s11705-023-2331-y

Abstract: ethylene-co-vinyl alcohol) (EVOH) were used herein to precisely control the structure and hydrodynamic propertiesThe extracted membrane properties and filtration capabilities were systematically compared to the proposed

Keywords: polysulfone     blend modification     ultrafiltration membrane     formation hydrodynamics     poly(ethylene-co-vinyl alcohol) copolymer    

Mechanical responses of pristine and defective hexagonal boron-nitride nanosheets: A molecular dynamics

Mohammad SALAVATI, Arvin MOJAHEDIN, Ali Hossein Nezhad SHIRAZI

Frontiers of Structural and Civil Engineering 2020, Volume 14, Issue 3,   Pages 623-631 doi: 10.1007/s11709-020-0616-5

Abstract: In this work we conducted classical molecular dynamics (MD) simulation to investigate the mechanicalOur MD results provide a comprehensive and useful vision concerning the mechanical properties of h-BN

Keywords: hexagonal boron-nitride     mechanical properties     crack     notch     point defects     molecular dynamics    

Synthesis and properties of tetrathiafulvalene-porphyrin assemblies

Meijiang LI, Rui HUANG, Changzhi WU, Hujin ZUO, Guoqiao LAI, Yongjia SHEN

Frontiers of Chemical Science and Engineering 2011, Volume 5, Issue 4,   Pages 422-428 doi: 10.1007/s11705-011-1124-x

Abstract: Two donor-σ-acceptor molecular systems incorporating tetrathiafulvalene (TTF) and tetraphenylporphyrinof the TTF unit using chemical methods, which exhibited their potential application in fluorescence molecular

Keywords: tetrathiafulvalene     tetraphenylporphyrin     dyad     triad     fluorescence molecular switch    

First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under Review

John S. Tse

Engineering 2019, Volume 5, Issue 3,   Pages 421-433 doi: 10.1016/j.eng.2019.01.008

Abstract: Consequently, the physical and chemical properties of Earth's constituents (e.g., silicate and carbonateThese advancements have elevated our understanding of the properties of minerals, which is essentialThis survey is limited to the application of the first-principles molecular dynamics (FPMD) method to

Keywords: High pressure     High temperature     Earth mantle     Molecular dynamics     Density functional method     Transportproperties     Chemical reactivity    

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

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 upgradeFirstly, target solvent requirements were translated into measurable physical properties.As different property prediction models consist different levels of structural information, molecularDue to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecularAs a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental

Keywords: computer-aided molecular design     bio-oil additives     molecular signature descriptor    

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    

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

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    

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: fractions by Liquid-Solid Adsorption Chromatography, respectively, and samples were collected to measure propertiesAccording to the elemental analysis, molecular weight and H-NMR data, average molecular structures ofdynamic 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    

Effect of / molecular structures on pyrolysis performance and heat sink of decalin isomers

Frontiers of Chemical Science and Engineering 2023, Volume 18, Issue 1, doi: 10.1007/s11705-023-2375-z

Abstract: Decalin is considered as an important compound of high-energy-density endothermic fuel, which is an ideal on-board coolant for thermal management of advanced aircraft. However, decalin contains two isomers with a tunable composition, and their effects on the pyrolysis performance, such as the heat sink and coking tendency have not been demonstrated. Herein, we investigated the pyrolysis of decalin isomers, i.e., cis-decalin, trans-decalin and their mixtures (denoted as mix-decalin), in order to clarify the effects of the cis-/trans-structures on the pyrolysis performance of decalin fuels. The pyrolysis results confirmed that conversion of the tested fuels (600–725 °C, 4 MPa) decreased in the order cis-decalin > mix-decalin > trans-decalin. Detailed analyses of the pyrolysis products were used to compare the product distributions from cis-decalin, mix-decalin and trans-decalin, and the yields of some typical components (such as cyclohexene, 1-methylcyclohexene, benzene and toluene) showed significant differences, which could be ascribed to deeper cracking of cis-decalin. Additionally, the heat sinks and coking tendencies of the decalins decreased in the order cis-decalin > mix-decalin > trans-decalin. This work demonstrates the relationship between the cis/trans structures and the pyrolysis performance of decalin, which provides a better understanding of the structure-activity relationships of endothermic hydrocarbon fuels.

Keywords: endothermic fuel     decalin     pyrolysis     heat sink     molecular structure    

Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from molecular

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 11, doi: 10.1007/s11783-023-1740-y

Abstract:

● MD simulations unveil the transport mechanism for TFP-water mixture through CNTs.

Keywords: Fluorinated alcohol     Carbon nanotube     Molecular simulation     Fluorine modified    

Title Author Date Type Operation

Molecular dynamics investigation of mechanical properties of single-layer phagraphene

Ali Hossein Nezhad SHIRAZI

Journal Article

Tetra-detector size exclusion chromatography characterization of molecular and solution properties of

Qingbin Guo,Sheng Chang

Journal Article

Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modifiedasphalt based on molecular dynamics simulation

Dongliang HU, Jianzhong PEI, Rui LI, Jiupeng ZHANG, Yanshun JIA, Zepeng FAN

Journal Article

Uncovering the effect of poly(ethylene-co-vinyl alcohol) molecular weight and vinyl alcohol content onmorphology, antifouling, and permeation properties of polysulfone ultrafiltration membrane: thermodynamic

Journal Article

Mechanical responses of pristine and defective hexagonal boron-nitride nanosheets: A molecular dynamics

Mohammad SALAVATI, Arvin MOJAHEDIN, Ali Hossein Nezhad SHIRAZI

Journal Article

Synthesis and properties of tetrathiafulvalene-porphyrin assemblies

Meijiang LI, Rui HUANG, Changzhi WU, Hujin ZUO, Guoqiao LAI, Yongjia SHEN

Journal Article

First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under

John S. Tse

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

Progress on molecular biomarkers and classification of malignant gliomas

Chuanbao Zhang, Zhaoshi Bao, Wei Zhang, Tao Jiang

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

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

Effect of / molecular structures on pyrolysis performance and heat sink of decalin isomers

Journal Article

Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from molecular

Journal Article