Local structure and molecular dynamics of highly polar propylene carbonate derivative infiltrated within alumina and silica porous templates

2021 ◽  
Vol 154 (6) ◽  
pp. 064701
Author(s):  
Magdalena Tarnacka ◽  
Monika Geppert-Rybczyńska ◽  
Mateusz Dulski ◽  
Joanna Grelska ◽  
Karolina Jurkiewicz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Propylene Carbonate ◽  
Local Structure

scholarly journals Local structure and hydrogen bonding in liquid γ-butyrolactone and propylene carbonate: A molecular dynamics simulation

2019 ◽  
Vol 287 ◽  
pp. 110912 ◽  
Author(s):  
Volodymyr A. Koverga ◽  
Iuliia V. Voroshylova ◽  
Yevheniia Smortsova ◽  
François-Aledxandre Miannay ◽  
M. Natalia D.S. Cordeiro ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Propylene Carbonate ◽  
Local Structure ◽  
Dynamics Simulation

Ab initio molecular dynamics study on local structure and dynamic properties of liquid Ni62Nb38 alloy

2021 ◽  
Vol 27 ◽  
pp. 102207
Author(s):  
Feiyun Chen ◽  
Chengcheng Cao ◽  
Qiu Zhong ◽  
Jianjun Liu ◽  
Liping Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Local Structure ◽  
Dynamic Properties ◽  
Ab Initio Molecular Dynamics

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.

LOCAL STRUCTURE IN LiCI QUENCHING PROCESS SIMULATED BY MOLECULAR DYNAMICS

1989 ◽  
Vol 5 (03) ◽  
pp. 267-269
Author(s):  
Cheng Zhaonian ◽  
◽  
Lou Xuecai ◽  
Ma Jianpeng ◽  
Shao Jun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Local Structure ◽  
Quenching Process

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
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