Transport properties and entropy-scaling laws for diffusion coefficients in liquid Fe0.9Ni0.1 up to 350 GPa

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84420-84425 ◽  
Author(s):  
Qi-Long Cao ◽  
Pan-Pan Wang ◽  
Ju-Xiang Shao ◽  
Fan-Hou Wang
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Diffusion Coefficients ◽  
Scaling Laws ◽  
Dynamics Simulations

Transport properties and entropy-scaling laws for diffusion coefficients in liquid Fe0.9Ni0.1 alloy under high pressure conditions have been studied by molecular dynamics simulations based upon the Quantum Sutton and Chen potential.

scholarly journals Transport Properties of Thermoplastic R-BAPB Polyimide: Molecular Dynamics Simulations and Experiment

Polymers ◽  
2019 ◽  
Vol 11 (11) ◽  
pp. 1775 ◽  
Author(s):  
Igor V. Volgin ◽  
Maria V. Andreeva ◽  
Sergey V. Larin ◽  
Andrey L. Didenko ◽  
Gleb V. Vaganov ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Diffusion Coefficients ◽  
Experimental Studies ◽  
Simulation Models ◽  
Quantitative Agreement ◽  
Critical Temperatures ◽  
Dynamics Simulations

The present work evaluates the transport properties of thermoplastic R-BAPB polyimide based on 1,3-bis(3,3′,4,4′-dicarboxyphenoxy)benzene (dianhydride R) and 4,4′-bis(4-aminophenoxy)biphenyl (diamine BAPB). Both experimental studies and molecular dynamics simulations were applied to estimate the diffusion coefficients and solubilities of various gases, such as helium (He), oxygen (O2), nitrogen (N2), and methane (CH4). The validity of the results obtained was confirmed by studying the correlation of the experimental solubilities and diffusion coefficients of He, O2, and N2 in R-BAPB, with their critical temperatures and the effective sizes of the gas molecules, respectively. The solubilities obtained in the molecular dynamics simulations are in good quantitative agreement with the experimental data. A good qualitative relationship between the simulation results and the experimental data is also observed when comparing the diffusion coefficients of the gases. Analysis of the Robeson plots shows that R-BAPB has high selectivity for He, N2, and CO2 separation from CH4, which makes it a promising polymer for developing gas-separation membranes. From this point of view, the simulation models developed and validated in the present work may be put to effective use for further investigations into the transport properties of R-BAPB polyimide and nanocomposites based on it.

The EcCLC antiporter embedded in the lipidic liquid crystalline films – molecular dynamics simulations and electrochemistry

2021 ◽  
Author(s):  
Przemysław Miszta ◽  
Ewa Nazaruk ◽  
Dorota Nieciecka ◽  
Mariusz Możajew ◽  
Pawel Krysinski ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Liquid Crystalline ◽  
Cubic Phases ◽  
Crystalline Films ◽  
Dynamics Simulations

Lipidic-liquid crystalline nanostructures (lipidic cubic phases), which are biomimetic and stable in excess of water, were used as a convenient environment to investigate the transport properties of the membrane antiporter...

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