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.

scholarly journals Local structure of dilute aqueous DMSO solutions, as seen from molecular dynamics simulations

2017 ◽  
Vol 146 (23) ◽  
pp. 234507 ◽  
Author(s):  
Abdenacer Idrissi ◽  
Bogdan A. Marekha ◽  
Mohammed Barj ◽  
François Alexandre Miannay ◽  
Toshiyuki Takamuku ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Local Structure ◽  
Aqueous Dmso ◽  
Dynamics Simulations

Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors

2020 ◽  
Vol 5 (1) ◽  
pp. 304-316 ◽  
Author(s):  
Jonathan K. Sheavly ◽  
Jake I. Gold ◽  
Manos Mavrikakis ◽  
Reid C. Van Lehn
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Molecular Dynamics Simulations ◽  
Molecular Simulations ◽  
Activation Time ◽  
Dynamics Simulations ◽  
And Diffusion ◽  
Analyte Transport

Molecular dynamics simulations predict the effect of analyte transport on the activation time of chemoresponsive liquid crystal sensors to improve sensor selectivity.

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