Modeling the growth of semiconductor epitaxial films via nanosecond time scale molecular dynamics simulations

Langmuir ◽  
1991 ◽  
Vol 7 (4) ◽  
pp. 683-692 ◽  
Author(s):  
Deepak. Srivastava ◽  
Barbara J. Garrison ◽  
Donald W. Brenner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Time Scale ◽  
Epitaxial Films ◽  
Nanosecond Time Scale ◽  
Dynamics Simulations

Molecular mechanism of CO2 absorption in phosphonium amino acid ionic liquid

RSC Advances ◽  
2016 ◽  
Vol 6 (60) ◽  
pp. 55438-55443 ◽  
Author(s):  
Prabhat Prakash ◽  
Arun Venkatnathan
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Time Scale ◽  
Co2 Absorption ◽  
Preferential Interaction ◽  
Dynamics Simulations ◽  
Amino Acid Ionic Liquid

The time-scale and site preferential interaction of CO2 absorption in tetra-butylphosphonium lysinate amino acid ionic liquid is examined using molecular dynamics simulations.

A Study of Local and Extended Migration of H and Defects in a-Si by Molecular Dynamics Simulations

1996 ◽  
Vol 420 ◽  
Author(s):  
Peter A. Fedders
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Time Scale ◽  
Md Simulations ◽  
Fast Time ◽  
Fast Time Scale ◽  
Defect Interaction ◽  
Free Sample ◽  
Dynamics Simulations

AbstractWe report on extensive molecular dynamics (MD) simulations on a-Si:H for up to 5 Ps using the ab initio code of Sankey and Drabold. The supercells contain about 70 atoms and only one defect in order to minimize defect-defect interaction. Simulations on supercell samples that originally contain one bond centered (BC) H in an otherwise defect free sample exhibit BC to BC diffusion as in c-Si. However, we also observe localized motion of defects and H atoms on a very fast time scale that probably has been observed in several experiments.

scholarly journals Machine learning enables long time scale molecular photodynamics simulations

2019 ◽  
Vol 10 (35) ◽  
pp. 8100-8107 ◽  
Author(s):  
Julia Westermayr ◽  
Michael Gastegger ◽  
Maximilian F. S. J. Menger ◽  
Sebastian Mai ◽  
Leticia González ◽  
...  
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Time Scales ◽  
Time Scale ◽  
Long Time ◽  
Dynamics Simulations

Machine learning enables excited-state molecular dynamics simulations including nonadiabatic couplings on nanosecond time scales.

The Free Volume Dynamics

2012 ◽  
Vol 733 ◽  
pp. 33-37 ◽  
Author(s):  
Dušan Račko ◽  
Jozef Krištiak
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Free Volume ◽  
Time Scale ◽  
Computational Algorithm ◽  
Present Contribution ◽  
Positronium Lifetime ◽  
The Common ◽  
Dynamics Simulations

In the present contribution the dynamics of the intermolecular free volume is investigated. For this purpose a new computational algorithm has been proposed and programmed. The free volume is analyzed along the atomistic trajectory obtained by molecular dynamics simulations and a picture on time averaged free volume structure is obtained. The picture showed two distinct regimes of the free volume dynamics at pico-second and nano-second time-scale in liquid. The analysis has shown that at the time scale of the ortho-positronium lifetime and in the liquid phase the free volume microstructure ceases to exist in rigid cavities. This picture is consistent with the common considerations on the o-Ps existence, which suppose the o-Ps atom digging its own holes/cavities in liquids around the temperature of the o-Ps lifetime saturates.

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