Charge carrier interactions in ionic conductors: A classical molecular-dynamics and Monte Carlo study on AgI

2000 ◽  
Vol 112 (14) ◽  
pp. 6416-6423 ◽  
Author(s):  
F. Zimmer ◽  
P. Ballone ◽  
J. Maier ◽  
M. Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Charge Carrier ◽  
Monte Carlo Study ◽  
Ionic Conductors ◽  
Classical Molecular Dynamics

scholarly journals Application of classical simulations for the computation of vibrational properties of free molecules

2016 ◽  
Vol 18 (40) ◽  
pp. 28325-28338 ◽  
Author(s):  
Denis S. Tikhonov ◽  
Dmitry I. Sharapa ◽  
Jan Schwabedissen ◽  
Vladimir V. Rybkin
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Vibrational Properties ◽  
Vibrational Motion ◽  
Classical Molecular Dynamics ◽  
Free Molecules

In this study, we investigate the ability of classical molecular dynamics (MD) and Monte-Carlo (MC) simulations for modeling of the intramolecular vibrational motion.

A method for analyzing nanomechanical deformation of nanocrystalline Ni at higher timesteps than is possible in classical molecular dynamics

2006 ◽  
Vol 978 ◽  
Author(s):  
Vikas Tomar
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Strain Rate ◽  
Defect Formation ◽  
Interatomic Potential ◽  
Md Simulations ◽  
Classical Molecular Dynamics ◽  
Rate Dependent ◽  
Nanocrystalline Structures ◽  
Defect Nucleation

AbstractA majority of computational mechanical analyses of nanocrystalline materials have been carried out using classical molecular dynamics (MD). Due to the fundamental reason that the MD simulations must resolve atomic level vibrations, they cannot be carried out at the timescale of the order of microseconds. Additionally, MD simulations have to be carried out at very high loading rates (∼108 s−1) rarely observed in experiments. In this investigation a modified Hybrid Monte Carlo (HMC) method that can be used to analyze time-dependent (strain rate dependent) atomistic mechanical deformation of nanocrystalline structures at higher timescales than currently possible using MD is established. In this method there is no restriction on the size of MD timestep except that it must be such that to ensure a reasonable acceptance rate between consecutive Monte-Carlo (MC) time-steps. For the purpose of comparison HMC analyses of a nanocrystalline Ni sample at a strain rate of 109 s−1 with three different timesteps, viz. 2 fs, 4fs, and 8 fs, are compared with the analyses based on MD simulations at the same strain rate and a MD timestep of 2 fs. MD simulations of nanocrystalline Ni reproduce the defect nucleation and propagation results as well as strength values reported in the literature. In addition, HMC with timestep of 8 fs correctly reproduces defect formation and stress-strain response observed in the case of MD simulations with permissible timestep of 2 fs (for the interatomic potential used 2 fs is the highest MD timestep). Simulation time analyses show that by using HMC a saving of the order of 4 can be achieved bringing the atomistic analyses closer to the continuum timescales.

Charge carrier mobility of disordered organic semiconductors with correlated energetic and spatial disorder

2018 ◽  
Vol 20 (13) ◽  
pp. 8897-8908 ◽  
Author(s):  
Waldemar Kaiser ◽  
Tim Albes ◽  
Alessio Gagliardi
Keyword(s):  
Monte Carlo ◽  
Charge Carrier ◽  
Organic Semiconductors ◽  
Current Distribution ◽  
Carrier Mobility ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Charge Carrier Mobility ◽  
Energetic Disorder ◽  
The Impact

Kinetic Monte Carlo study of the impact of spatial and energetic disorder on charge mobility, current distribution and transport energy in organic semiconductors.

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