Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

2015 ◽  
Vol 143 (21) ◽  
pp. 214102 ◽  
Author(s):  
Adithya Vijaykumar ◽  
Peter G. Bolhuis ◽  
Pieter Rein ten Wolde
Keyword(s):  
Molecular Dynamics ◽  
Green’S Function ◽  
Green's Function ◽  
Reaction Dynamics ◽  
Dynamics Simulations

scholarly journals Multiscale simulations of anisotropic particles combining molecular dynamics and Green’s function reaction dynamics

2017 ◽  
Vol 146 (11) ◽  
pp. 114106 ◽  
Author(s):  
Adithya Vijaykumar ◽  
Thomas E. Ouldridge ◽  
Pieter Rein ten Wolde ◽  
Peter G. Bolhuis
Keyword(s):  
Molecular Dynamics ◽  
Green’S Function ◽  
Green's Function ◽  
Reaction Dynamics ◽  
Multiscale Simulations ◽  
Anisotropic Particles

scholarly journals Analysis of the interaction of thermoacoustic modes with a Green’s function approach

2018 ◽  
Vol 10 (4) ◽  
pp. 326-336 ◽  
Author(s):  
Alessandra Bigongiari ◽  
Maria Heckl
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Initial Perturbation ◽  
Time History ◽  
Function Approach ◽  
Stability Maps ◽  
Flame Describing Function ◽  
The Stability ◽  
Dynamics Simulations ◽  
Fast Prediction

In this paper, we will present a fast prediction tool based on a one-dimensional Green's function approach that can be used to bypass numerically expensive computational fluid dynamics simulations. The Green’s function approach has the advantage of providing a clear picture of the physics behind the generation and evolution of combustion instabilities. In addition, the method allows us to perform a modal analysis; single acoustic modes can be treated in isolation or in combination with other modes. In this article, we will investigate the role of higher-order modes in determining the stability of the system. We will initially produce the stability maps for the first and second mode separately. Then the time history of the perturbation will be computed, where both the modes are present. The flame will be modelled by a generic Flame Describing Function, i.e. by an amplitude-dependent Flame Transfer Function. The time-history calculations show the evolution of the two modes resulting from an initial perturbation; both transient and limit-cycle oscillations are revealed. Our study represents a first step towards the modelling of nonlinearity and non-normality in combustion processes.

Elucidating the contact mechanics of aluminum silicon surfaces with Green's function molecular dynamics

2007 ◽  
Vol 102 (11) ◽  
pp. 113511 ◽  
Author(s):  
Carlos Campañá ◽  
Martin H. Müser ◽  
Colin Denniston ◽  
Yue Qi ◽  
Thomas A. Perry
Keyword(s):  
Molecular Dynamics ◽  
Green’S Function ◽  
Contact Mechanics ◽  
Green's Function ◽  
Silicon Surfaces ◽  
Aluminum Silicon

Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma

2016 ◽  
Vol 18 (11) ◽  
pp. 7808-7819 ◽  
Author(s):  
Hiroshi Ito ◽  
Takuya Kuwahara ◽  
Kentaro Kawaguchi ◽  
Yuji Higuchi ◽  
Nobuki Ozawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Chemical Reaction Dynamics ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics ◽  
O2 Plasma

Simulations based on tight-binding quantum chemical molecular dynamics are performed to elucidate SiC etching mechanisms and to study SiC surface reactions with SF5 radicals and O atoms.

Implementation of Green's function molecular dynamics: An extension to LAMMPS

2009 ◽  
Vol 180 (6) ◽  
pp. 1004-1010 ◽  
Author(s):  
Ling Ti Kong ◽  
Guido Bartels ◽  
Carlos Campañá ◽  
Colin Denniston ◽  
Martin H. Müser
Keyword(s):  
Molecular Dynamics ◽  
Green’S Function ◽  
Green's Function
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