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Molecular dynamics simulation of diffusivity

LIU Juanfang, ZENG Danling, LI Qin, GAO Hong

Frontiers in Energy 2008, Volume 2, Issue 3,   Pages 359-362 doi: 10.1007/s11708-008-0039-9

Abstract: Equilibrium molecular dynamics simulation was performed on water to calculate its diffusivity by adopting

Keywords： diffusivity     Equilibrium molecular     influence     potential    

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A computational toolbox for molecular property prediction based on quantum mechanics and quantitative

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.combining quantum mechanics and quantitative structure-property relationship is established for fast molecularIn the first step, a database is created for collections of basic molecular information; in the secondThe whole framework has been carried out within a molecular property prediction toolbox.

Keywords： molecular property     quantum mechanics     quantitative structure-property relationship     heat of reaction     solid-liquid phase equilibrium    

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Determination of the diffusion of poly(ethylene glycol) in polypropylene using ATR-FTIR

Hanjia CHEN, Xuhua SHI, Yafei ZHU, Yi ZHANG, Jiarui XU,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 336-341 doi: 10.1007/s11705-009-0230-5

Abstract: been found that the diffusion of PEG in PP was greatly affected by the annealing temperature and the molecularHigher temperature was in favor of PEG to diffuse in PP with fast velocity and reached diffusion equilibriumPEG with higher molecular weight was distributed in PP with bigger phase domains and had lower diffusivity

Keywords： diffusion     polypropylene     molecular     diffusion equilibrium     attenuated    

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Molecular Simulations of Water Transport Resistance in Polyamide RO Membranes: Interfacial and Interior Article

Yang Song, Mingjie Wei, Fang Xu, Yong Wang

Engineering 2020, Volume 6, Issue 5,   Pages 577-584 doi: 10.1016/j.eng.2020.03.008

Abstract: the transport resistance of water molecules in polyamide (PA) reverse osmosis (RO) membranes at the molecularIn this work, we use molecular simulation to calculate the total transport resistance by dividing it

Keywords： Transport resistance     Reverse osmosis     Non-equilibrium molecular dynamics     Water molecule affinity     Modeling    

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Thermodynamic analysis of reaction pathways and equilibrium yields for catalytic pyrolysis of naphtha

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 12,   Pages 1700-1712 doi: 10.1007/s11705-022-2207-6

Abstract: Herein, for a better catalyst design and operation parameters optimization, the reaction pathways and equilibriumIn addition, the equilibrium yield of light olefins increased with increasing the chain length, and the

Keywords： naphtha     catalytic pyrolysis     reaction pathway     equilibrium yield    

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Measurement and correlation of the solid-liquid equilibrium of 2-(

Yanhong SUN, Zhiyong LI, Chuang XIE, Wei CHEN, Cui ZHANG

Frontiers of Chemical Science and Engineering 2013, Volume 7, Issue 1,   Pages 110-115 doi: 10.1007/s11705-013-1316-7

Abstract: The binary solid-liquid equilibrium (SLE) of both compounds were predicted by integrated computer aided

Keywords： solid-liquid equilibrium (SLE)     eutectic     integrated computer aided system (ICAS)     TOPEM     correlation    

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Brown marine algae turbinaria conoides as biosorbent for Malachite green removal: Equilibrium and kinetic

R. RAJESH KANNAN, M. RAJASIMMAN, N. RAJAMOHAN, B. SIVAPRAKASH,

Frontiers of Environmental Science & Engineering 2010, Volume 4, Issue 1,   Pages 116-122 doi: 10.1007/s11783-010-0006-7

Abstract: Equilibrium studies were carried out to test the validity of the Langmuir ( = 66.6 mg/g and =

Keywords： Malachite green (MG)     Turbinaria conoides     marine algae     equilibrium studies     biosorption    

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Non-equilibrium model for catalytic distillation process

WANG Feng, ZHAO Ning, LI Junping, XIAO Fukui, WEI Wei, SUN Yuhan

Frontiers of Chemical Science and Engineering 2008, Volume 2, Issue 4,   Pages 379-384 doi: 10.1007/s11705-008-0071-7

Abstract: A new improved tri-diagonal method was developed for the non-equilibrium stage model of the catalyticThe non-equilibrium stage model was introduced for the catalytic distillation process of the dimethyl
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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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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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into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization of liquid phases: Equilibrium

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 5, doi: 10.1007/s11783-021-1397-3

Abstract:

• Synthesis of NS-CNTS is used in a high desulfurization performance.

Keywords： Dibenzothiophene (DBT)     Tertiary methyl mercaptan     Adsorption     Carbon nano tube (CNT)     Desulfurization     Doping    

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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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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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Title Author Date Type Operation

Molecular dynamics simulation of diffusivity

LIU Juanfang, ZENG Danling, LI Qin, GAO Hong

Journal Article

A computational toolbox for molecular property prediction based on quantum mechanics and quantitative

Journal Article

Determination of the diffusion of poly(ethylene glycol) in polypropylene using ATR-FTIR

Hanjia CHEN, Xuhua SHI, Yafei ZHU, Yi ZHANG, Jiarui XU,

Journal Article

Molecular Simulations of Water Transport Resistance in Polyamide RO Membranes: Interfacial and Interior

Yang Song, Mingjie Wei, Fang Xu, Yong Wang

Journal Article

Thermodynamic analysis of reaction pathways and equilibrium yields for catalytic pyrolysis of naphtha

Journal Article

Measurement and correlation of the solid-liquid equilibrium of 2-(

Yanhong SUN, Zhiyong LI, Chuang XIE, Wei CHEN, Cui ZHANG

Journal Article

Brown marine algae turbinaria conoides as biosorbent for Malachite green removal: Equilibrium and kinetic

R. RAJESH KANNAN, M. RAJASIMMAN, N. RAJAMOHAN, B. SIVAPRAKASH,

Journal Article

Non-equilibrium model for catalytic distillation process

WANG Feng, ZHAO Ning, LI Junping, XIAO Fukui, WEI Wei, SUN Yuhan

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

into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization of liquid phases: Equilibrium

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