Development of the ReaxFFCBN reactive force field for the improved design of liquid CBN hydrogen storage materials

2016 ◽  
Vol 18 (3) ◽  
pp. 1818-1827 ◽  
Author(s):  
Sung Jin Pai ◽  
Byung Chul Yeo ◽  
Sang Soo Han
Keyword(s):  
Hydrogen Storage ◽  
Force Field ◽  
Reactive Force ◽  
Hydrogen Storage Materials ◽  
Liquid Carbon ◽  
Reactive Force Field ◽  
Storage Materials ◽  
Improved Design ◽  
Boron Nitrogen

ReaxFFCBN can be used for the improved design of liquid carbon–boron–nitrogen hydrogen-storage materials.

scholarly journals Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH

2008 ◽  
Author(s):  
J. G. O. Ojwang’ ◽  
Rutger van Santen ◽  
Gert Jan Kramer ◽  
Adri C. T. van Duin ◽  
William A. Goddard ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Force Field ◽  
Reactive Force ◽  
Hydrogen Storage Materials ◽  
Reactive Force Field ◽  
Storage Materials

Blending materials composed of boron, nitrogen and carbon to transform approaches to liquid hydrogen stores

2016 ◽  
Vol 45 (14) ◽  
pp. 6196-6203 ◽  
Author(s):  
Sean M. Whittemore ◽  
Mark Bowden ◽  
Abhijeet Karkamkar ◽  
Kshitij Parab ◽  
Doinita Neiner ◽  
...  
Keyword(s):  
Liquid Phase ◽  
Hydrogen Storage ◽  
Liquid Hydrogen ◽  
Hydrogen Release ◽  
Thermally Stable ◽  
Hydrogen Storage Materials ◽  
Fuel Blend ◽  
Storage Density ◽  
Storage Materials ◽  
Boron Nitrogen

Mixtures of hydrogen storage materials are examined to find a ‘fuel blend’ that remains a liquid phase throughout hydrogen release, maximizes hydrogen storage density, minimizes impurities and is thermally stable.

Optimization of a New Reactive Force Field for Silver - Based Materials

2020 ◽  
Author(s):  
Clément Dulong ◽  
Bruno Madebène ◽  
Susanna Monti ◽  
Johannes Richardi
Keyword(s):  
Force Field ◽  
Self Assembled Monolayers ◽  
The Novel ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Energetic Properties ◽  
Extended Training ◽  
Geometrical Features ◽  
Assembled Monolayers ◽  
Gold Thiolate

<div><div><div><p>A new reactive force field based on the ReaxFF formalism is effectively parametrized against an extended training set of quantum chemistry data (containing more than 120 different structures) to describe accurately silver- and silver-thiolate systems. The results obtained with this novel representation demonstrate that the novel ReaxFF paradigm is a powerful methodology to reproduce more appropriately average geometric and energetic properties of metal clusters and slabs when compared to the earlier ReaxFF parametrizations dealing with silver and gold. ReaxFF cannot describe adequately specific geometrical features such as the observed shorter distances between the under-coordinated atoms at the cluster edges. Geometric and energetic properties of thiolates adsorbed on a silver Ag20 pyramid are correctly represented by the new ReaxFF and compared with results for gold. The simulation of self-assembled monolayers of thiolates on a silver (111) surface does not indicate the formation of staples in contrast to the results for gold-thiolate systems.</p></div></div></div>

Sign in / Sign up

Export Citation Format

Share Document