Molecular Dynamic Simulations of Shock Waves in a Three‐Dimensional Solid

1972 ◽  
Vol 43 (4) ◽  
pp. 1605-1610 ◽  
Author(s):  
Arthur Paskin ◽  
G. J. Dienes
2019 ◽  
Vol 873 ◽  
pp. 568-607 ◽  
Author(s):  
Nick Sirmas ◽  
Matei I. Radulescu

Previous experiments have revealed that shock waves driven through dissipative media may become unstable, for example, in granular gases, and in molecular gases undergoing strong relaxation effects. The current paper addresses this problem of shock stability at the Euler and Navier–Stokes continuum levels in a system of disks (two-dimensional) undergoing activated inelastic collisions. The dynamics of shock formation and stability is found to be in very good agreement with earlier molecular dynamic simulations (Sirmas & Radulescu, Phys. Rev. E, vol. 91, 2015, 023003). It was found that the modelling of shock instability requires the introduction of molecular noise for its development and sustenance. This is confirmed in two stability problems. In the first, the evolution of shock formation dynamics is monitored without noise, with only initial noise and with continuous molecular noise. Only the latter reproduces the results of shock instability of molecular dynamics simulations. In the second problem, the steady travelling wave solution is obtained for the shock structure in the inviscid and viscous limits and its nonlinear stability is studied with and without molecular fluctuations, again showing that instability can be sustained only in the presence of fluctuations. The continuum results show that instability takes the form of a rippled front of a wavelength comparable with the relaxation thickness of the steady shock wave, at scales at which molecular fluctuations become important, in excellent agreement with the molecular dynamic simulations.


2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Youngjae Kim ◽  
Hyunsik Park

AbstractAlong with the increasing demand for the TiO2 pigment, the ilmenite smelting process has also become significant because it can utilize both rock- and sand-type ilmenite. However, due to the high liquidus temperature of the TiO2 slag system, the smelting process is highly energy consuming. In the present study, the viscosity of molten ilmenite slag was estimated using molecular dynamic simulations at a high temperature to achieve an appropriate and efficient slag design. To verify the validity of the simulation technique, experimental measurements were performed in parallel and their results were compared. The effects of FeO and Na2O addition on viscosity of TiO2 slag were also investigated. The addition of Na2O as a flux enhanced the ilmenite smelting process by not only lowering the liquidus temperature but also slowing the drastic viscosity increase. Statistical information obtained from the molecular dynamic simulations revealed a three-dimensional TiO6 octahedral network structure. The relationship between viscosity and structural change with varying FeO and Na2O concentrations was explored considering the coordination number of Ti and various bonding types.


2021 ◽  
Vol 125 (5) ◽  
pp. 1487-1502
Author(s):  
Stephan Mohr ◽  
Felix Hoevelmann ◽  
Jonathan Wylde ◽  
Natascha Schelero ◽  
Juan Sarria ◽  
...  

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Pranay Asai ◽  
Palash Panja ◽  
Raul Velasco ◽  
Milind Deo

AbstractThe pressure-driven flow of long-chain hydrocarbons in nanosized pores is important in energy, environmental, biological, and pharmaceutical applications. This paper examines the flow of hexane, heptane, and decane in carbon nanotubes (CNTs) of pore diameters 1–8 nm using molecular dynamic simulations. Enhancement of water flow in CNTs in comparison to rates predicted by continuum models has been well established in the literature. Our work was intended to observe if molecular dynamic simulations of hydrocarbon flow in CNTs produced similar enhancements. We used the OPLS-AA force field to simulate the hydrocarbons and the CNTs. Our simulations predicted the bulk densities of the hydrocarbons to be within 3% of the literature values. Molecular sizes and shapes of the hydrocarbon molecules compared to the pore size create interesting density patterns for smaller sized CNTs. We observed moderate flow enhancements for all the hydrocarbons (1–100) flowing through small-sized CNTs. For very small CNTs the larger hydrocarbons were forced to flow in a cork-screw fashion. As a result of this flow orientation, the larger molecules flowed as effectively (similar enhancements) as the smaller hydrocarbons.


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