Reactive molecular dynamics for the [Cl–CH 3 –Br] − reaction in the gas phase and in solution: a comparative study using empirical and neural network force fields

2019 ◽  
Vol 1 (2) ◽  
pp. 024002 ◽  
Author(s):  
Sebastian Brickel ◽  
Akshaya K Das ◽  
Oliver T Unke ◽  
Haydar T Turan ◽  
Markus Meuwly
Keyword(s):  
Neural Network ◽  
Molecular Dynamics ◽  
Comparative Study ◽  
Gas Phase ◽  
Force Fields ◽  
Reactive Molecular Dynamics

scholarly journals Iterative training set refinement enables reactive molecular dynamics via machine learned forces

RSC Advances ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 4293-4299 ◽  
Author(s):  
Lei Chen ◽  
Ivan Sukuba ◽  
Michael Probst ◽  
Alexander Kaiser
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Molecular Dynamics ◽  
Dft Calculations ◽  
High Accuracy ◽  
Iterative Refinement ◽  
Training Set ◽  
Reactive Molecular Dynamics

Reactive self-sputtering from a Be surface is simulated using neural network trained forces with high accuracy. The key in machine learning from DFT calculations is a well-balanced and complete training set of energies and forces obtained by iterative refinement.

Comparative Study of Commonly Used Molecular Dynamics Force Fields for Modeling Organic Monolayers on Water

2011 ◽  
Vol 115 (14) ◽  
pp. 3964-3971 ◽  
Author(s):  
Michael B. Plazzer ◽  
David J. Henry ◽  
George Yiapanis ◽  
Irene Yarovsky
Keyword(s):  
Molecular Dynamics ◽  
Comparative Study ◽  
Force Fields ◽  
Organic Monolayers

scholarly journals Dynamics of Synthesis of Large Carbon Structures in the Interstellar Medium

2013 ◽  
Vol 9 (S297) ◽  
pp. 353-355
Author(s):  
N. Patra ◽  
H. R. Sadeghpour
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Particle Density ◽  
Hydrogen Atoms ◽  
Reactive Molecular Dynamics ◽  
Carbon Chains ◽  
Carbon Structures ◽  
Dynamics Simulations ◽  
Different Characteristics

AbstractWe investigate the nucleation of carbon and hydrogen atoms in the gas phase to form large carbon chains, clusters and cages by reactive molecular dynamics simulations. We study how temperature, particle density, presence of hydrogen, and carbon inflow affect the nucleation of molecular moieties with different characteristics.

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