Deep learning-driven molecular dynamics simulations of molten carbonates: 1. Local structure and transport properties of molten Li2CO3-Na2CO3 system

Ionics ◽  
2022 ◽  
Author(s):  
Taixi Feng ◽  
Bo Yang ◽  
Guimin Lu
Keyword(s):  
Molecular Dynamics ◽  
Deep Learning ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Local Structure ◽  
Molten Carbonates ◽  
Dynamics Simulations

Molecular dynamics simulations on local structure and diffusion in liquid TixAl1−x alloys

2011 ◽  
Vol 406 (20) ◽  
pp. 3938-3941 ◽  
Author(s):  
J.H. Xia ◽  
C.S. Liu ◽  
Z.F. Cheng ◽  
D.P. Shi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Local Structure ◽  
Dynamics Simulations ◽  
And Diffusion

scholarly journals Shear-rate dependence of thermodynamic properties of the Lennard-Jones truncated and shifted fluid by molecular dynamics simulations

2021 ◽  
Author(s):  
Martin P. Lautenschlaeger ◽  
Hans Hasse
Keyword(s):  
Molecular Dynamics ◽  
Shear Stress ◽  
Shear Rate ◽  
Molecular Dynamics Simulations ◽  
Local Structure ◽  
Rate Dependence ◽  
Lennard Jones ◽  
Fluid Properties ◽  
Dynamics Simulations ◽  
Shear Rate Dependence

It was shown recently that using the two-gradient method, thermal, caloric, and transport properties of fluids under quasi-equilibrium conditions can be determined simultaneously from nonequilibrium molecular dynamics simulations. It is shown here that the influence of shear stresses on these properties can also be studied using the same method. The studied fluid is described by the Lennard-Jones truncated and shifted potential with the cut-off radius r*c = 2.5σ. For a given temperature T and density ρ, the influence of the shear rate on the following fluid properties is determined: pressure p, internal energy u, enthalpy h, isobaric heat capacity cp, thermal expansion coefficient αp, shear viscosity η, and self-diffusion coefficient D. Data for 27 state points in the range of T ∈ [0.7, 8.0] and ρ ∈ [0.3, 1.0] are reported for five different shear rates (γ ̇ ∈ [0.1,1.0]). Correlations for all properties are provided and compared with literature data. An influence of the shear stress on the fluid properties was found only for states with low temperature and high density. The shear-rate dependence is caused by changes in the local structure of the fluid which were also investigated in the present work. A criterion for identifying the regions in which a given shear stress has an influence on the fluid properties was developed. It is based on information on the local structure of the fluid. For the self-diffusivity, shear-induced anisotropic effects were observed and are discussed.

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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