scholarly journals Shear stress relaxation and diffusion in simple liquids by molecular dynamics simulations: Analytic expressions and paths to viscosity

2019 ◽  
Vol 150 (17) ◽  
pp. 174504 ◽  
Author(s):  
D. M. Heyes ◽  
E. R. Smith ◽  
D. Dini
Keyword(s):  
Molecular Dynamics ◽  
Shear Stress ◽  
Stress Relaxation ◽  
Molecular Dynamics Simulations ◽  
Simple Liquids ◽  
Analytic Expressions ◽  
Dynamics Simulations ◽  
And Diffusion ◽  
Shear Stress Relaxation

Effect of geometry on stress relaxation in InAs∕GaAs rectangular nanomesas: Multimillion-atom molecular dynamics simulations

2005 ◽  
Vol 98 (11) ◽  
pp. 114313 ◽  
Author(s):  
Maxim A. Makeev ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Priya Vashishta ◽  
Anupam Madhukar
Keyword(s):  
Molecular Dynamics ◽  
Stress Relaxation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

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.

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.

Comparison of the Hydration and Diffusion of Protons in Perfluorosulfonic Acid Membranes with Molecular Dynamics Simulations

2008 ◽  
Vol 112 (42) ◽  
pp. 13273-13284 ◽  
Author(s):  
Shengting Cui ◽  
Junwu Liu ◽  
Myvizhi Esai Selvan ◽  
Stephen J. Paddison ◽  
David J. Keffer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Perfluorosulfonic Acid ◽  
Perfluorosulfonic Acid Membranes ◽  
Dynamics Simulations ◽  
And Diffusion

Rheological Properties of Water Films Nanoconfined in Parallel Au Plates by Molecular Dynamics Simulations

2007 ◽  
Vol 121-123 ◽  
pp. 1109-1114
Author(s):  
M.L. Liao ◽  
Shin Pon Ju ◽  
Jenn Sen Lin ◽  
Y.S. Lin
Keyword(s):  
Molecular Dynamics ◽  
Shear Rate ◽  
Molecular Dynamics Simulations ◽  
Rheological Properties ◽  
Shear Viscosity ◽  
Water Film ◽  
Water Molecules ◽  
Water Films ◽  
Dynamics Simulations ◽  
And Diffusion

Rheological properties of water films nanoconfined in two parallel Au plates are investigated with the aid of molecular dynamics simulations. The density distribution, velocity profile, and diffusion coefficients of the water film in a Couette flow are studied. Shear viscosity and its dependence on the shear rate of the water film are also examined in the present research. It is found that the density of the water molecules near the plates is much higher than that in the other regions. This indicates that many water molecules are adsorbed by the plates and adsorbed layers are formed in the vicinity of the plates. The diffusion of the whole film increases dramatically as the shear rate becomes greater than 1010 s-1. The shear viscosity decreases as the shear rate increases, especially for the water film with a small thickness, which indicates the shear-thinning behavior for viscosity of the nanoconfined film. Moreover, an increase in shear viscosity with a decrease in the film thickness can also be found in the present study.

scholarly journals Adsorption and Diffusion of Hydrogen in Carbon Honeycomb

Nanomaterials ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 344 ◽  
Author(s):  
Qin Qin ◽  
Tingwei Sun ◽  
Hanxiao Wang ◽  
Pascal Brault ◽  
Haojie An ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nanoporous Structure ◽  
High Hydrogen ◽  
Effect Of Pressure ◽  
Dynamics Simulations ◽  
And Diffusion ◽  
Diffusion Of Hydrogen ◽  
Carbon Honeycomb

Carbon honeycomb has a nanoporous structure with good mechanical properties including strength. Here we investigate the adsorption and diffusion of hydrogen in carbon honeycomb via grand canonical Monte Carlo simulations and molecular dynamics simulations including strength. Based on the adsorption simulations, molecular dynamics simulations are employed to study the effect of pressure and temperature for the adsorption and diffusion of hydrogen. To study the effect of pressure, we select the 0.1, 1, 5, 10, 15, and 20 bars. Meanwhile, we have studied the hydrogen storage capacities of the carbon honeycomb at 77 K, 153 K, 193 K, 253 K and 298 K. A high hydrogen adsorption of 4.36 wt.% is achieved at 77 K and 20 bars. The excellent mechanical properties of carbon honeycomb and its unique three-dimensional honeycomb microporous structure provide a strong guarantee for its application in practical engineering fields.

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