Structure and stability of shock waves in granular gases

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.

RSC Advances ◽  
2016 ◽  
Vol 6 (68) ◽  
pp. 63586-63596 ◽  
Author(s):  
Luying Wang ◽  
Randall S. Dumont ◽  
James M. Dickson

The amorphous aromatic polyamide membranes with different membrane densities were modeled to study the porous structure of free-volume pores and the pressure-driven water transport by using molecular dynamics simulations.


2020 ◽  
Vol 22 (19) ◽  
pp. 10431-10437 ◽  
Author(s):  
Sung Sakong ◽  
Axel Groß

Water structures on a Pt(111) metal electrode critically depend on the electrochemical conditions, as shown by ab initio molecular dynamics 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.


RSC Advances ◽  
2017 ◽  
Vol 7 (11) ◽  
pp. 6795-6799 ◽  
Author(s):  
Shuling Xiong ◽  
Shusen Chen ◽  
Shaohua Jin ◽  
Zhe Zhang ◽  
Yan Zhang ◽  
...  

TKX-50/HMX cocrystal model was established and calculated using PCFF force field by molecular dynamics simulations.


2020 ◽  
Author(s):  
Rajarshi Roy ◽  
Sayan Poddar ◽  
Parimal Kar

In the current study, we have investigated the conformational dynamics of a triantennary and a tetraantennary hybrid N-glycan associated with HIV glycoprotein using 20 micro-second long all-atom molecular dynamics simulations. <br>


RSC Advances ◽  
2020 ◽  
Vol 10 (68) ◽  
pp. 41747-41754
Author(s):  
Qingzhong Zhu ◽  
Ling Lin ◽  
Zhong Liu ◽  
Yunxiang Luo ◽  
Hongming Fan ◽  
...  

Molecular dynamics simulations of coalbed methane diffusion and water-blocking effects were performed based on mesoscale molecular models.


2020 ◽  
Author(s):  
Rajarshi Roy ◽  
Sayan Poddar ◽  
Parimal Kar

In the current study, we have investigated the conformational dynamics of a triantennary and a tetraantennary hybrid N-glycan associated with HIV glycoprotein using 20 micro-second long all-atom molecular dynamics simulations. <br>


2017 ◽  
Vol 15 (31) ◽  
pp. 6541-6547 ◽  
Author(s):  
I. R. Sasselli ◽  
I. P. Moreira ◽  
R. V. Ulijn ◽  
T. Tuttle

Coarse grained molecular dynamic simulations demonstrate that interactions between species in dynamic peptide libraries can cause a disrupting self-assembly effect that affects the possible discovery of new materials.


2016 ◽  
Vol 12 (1) ◽  
pp. 76-84 ◽  
Author(s):  
Wei-Kang Li ◽  
Qing-Chuan Zheng ◽  
Hong-Xing Zhang

Molecular dynamic simulations and MMPBSA calculations of tvMyb2-ap65-1 complex and its mutants, our work give important information to understand the interactions between tvMyb2-ap65-1.


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