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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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mechanism of carbon group nanofluids on grinding interface under minimum quantity lubrication based on moleculardynamic simulation

Frontiers of Mechanical Engineering 2023, Volume 18, Issue 1, doi: 10.1007/s11465-022-0733-z

Abstract: Here, molecular dynamic simulations for the abrasive grain/workpiece interface were conducted under nanofluid

Keywords： grinding minimum quantity lubrication carbon group nanofluid tribological mechanism

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Integration of molecular dynamic simulation and free volume theory for modeling membrane VOC/gas separation

Bo Chen, Yan Dai, Xuehua Ruan, Yuan Xi, Gaohong He

Frontiers of Chemical Science and Engineering 2018, Volume 12, Issue 2, Pages 296-305 doi: 10.1007/s11705-018-1701-3

Abstract: Although molecular dynamic (MD) simulation can mimic those complex effects, it cannot precisely predict

Keywords： membrane vapor separation membrane process modeling process engineering free volume theory volatile organic compound

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Effects of a dynamic membrane formed with polyethylene glycol on the ultrafiltration of natural organic

Boksoon KWON, Noeon PARK, Jaeweon CHO,

Frontiers of Environmental Science & Engineering 2010, Volume 4, Issue 2, Pages 172-182 doi: 10.1007/s11783-010-0002-y

Abstract: The formation of a dynamic membrane (DM) was investigated using polyethylene glycol (PEG) (molecularperformed using high performance size exclusion chromatography, and the pore size distribution ( PSD) and molecular

Keywords： dynamic membrane natural organic matters ultrafiltration membrane performance effective PSD effectivemolecular weight cutoff

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Molecular dynamic simulation on the conformation of mouse muscle type nAChR

Shengai SUN, Rilei YU, Yanhui ZHANG, Yanni LI,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3, Pages 348-352 doi: 10.1007/s11705-009-0284-4

Abstract: The conformation of the pentameric nAChR model was investigated by molecular dynamic simulation.

Keywords： pentameric hydrophilic Tyr127 cryoelectron microscopic conformation

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Molecular diffusion in ternary poly(vinyl alcohol) solutions

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 6, Pages 1003-1016 doi: 10.1007/s11705-021-2121-3

Abstract: The diffusion kinetics of a molecular probe—rhodamine B—in ternary aqueous solutions containing poly(alcohol), glycerol, and surfactants was investigated using fluorescence correlation spectroscopy and dynamicdiffusion characteristics of rhodamine B in such complex systems is determined by a synergistic effect of molecularsurfactants (cationic/nonionic/anionic) to the system results in a decreased diffusion coefficient of the molecularThe results advance our insight of molecular migration in a broad range of industrial complex formulations

Keywords： fluorescence correlation spectroscopy poly(vinyl alcohol) anomalous diffusion crowding effects dynamic

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Progress and prospect of hydrate-based desalination technology

Jibao ZHANG, Shujun CHEN, Ning MAO, Tianbiao HE

Frontiers in Energy 2022, Volume 16, Issue 3, Pages 445-459 doi: 10.1007/s11708-021-0740-5

Abstract: Moreover, molecular dynamic simulation is discussed to further understand microscopic information of

Keywords： gas hydrates desalination crystal morphology molecular dynamic cold energy

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Static and dynamic characteristics of SO

Shi Yin, Yan-Qiu Chen, Yue-Li Li, Wang-Lai Cen, Hua-Qiang Yin

Frontiers of Environmental Science & Engineering 2018, Volume 12, Issue 5, doi: 10.1007/s11783-018-1058-3

Abstract:

To derive liquid fuel from waste engine oil and plastics thorough pyrolysis process.

To make equal blend of waste engine oil and plastics with diesel fuel.

To find the suitability of fuel from waste in diesel engine through performance, emission and combustion characteristics.

Keywords： Molecular dynamics Flue gas desulfurization Graphene Sulfur dioxide Heterogeneous catalysis

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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, molecularDue 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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A review on ductile mode cutting of brittle materials

Elijah Kwabena ANTWI, Kui LIU, Hao WANG

Frontiers of Mechanical Engineering 2018, Volume 13, Issue 2, Pages 251-263 doi: 10.1007/s11465-018-0504-z

Abstract: including ductile nature and plasticity of brittle materials, cutting mechanism, cutting characteristics, moleculardynamic simulation, critical undeformed chip thickness, brittle-ductile transition, subsurface damage

Keywords： cutting brittle materials critical undeformed chip thickness brittle-ductile transition subsurface damage moleculardynamic simulation

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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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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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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