scholarly journals Adsorption-based membranes for air separation using transition metal oxides

2021 ◽  
Author(s):  
Asmita Jana ◽  
David S Bergsman ◽  
Jeffrey C. Grossman
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Metal Oxides ◽  
Molecular Dynamics Simulations ◽  
Transition Metal Oxides ◽  
Air Separation ◽  
Pore Flow ◽  
Dynamics Simulations ◽  
Separation Strategy ◽  
Size Based Separation

In this work, we use computational modeling to examine the viability of adsorption-based pore-flow membranes for separating gases when a purely size-based separation strategy is ineffective. Using molecular dynamics simulations...

Structure, Bonding and Stability of Transition Metal Silicides: A Real-Space Perspective by Tight Binding Potentials

1997 ◽  
Vol 491 ◽  
Author(s):  
Leo Miglio ◽  
Francesca Tavazza ◽  
Antonio Garbelli ◽  
Massimo Celino
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Total Energy ◽  
Molecular Dynamics Simulations ◽  
Predictive Power ◽  
Tight Binding ◽  
Real Space ◽  
Energy Calculations ◽  
Metal Silicides ◽  
Dynamics Simulations

ABSTRACTWe point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary suicides

scholarly journals Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods

2019 ◽  
Vol 21 (7) ◽  
pp. 4082-4095 ◽  
Author(s):  
Mostafa Abedi ◽  
Gianluca Levi ◽  
Diana B. Zederkof ◽  
Niels E. Henriksen ◽  
Mátyás Pápai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Excited State ◽  
Transition Metal ◽  
Metal Complexes ◽  
Molecular Dynamics Simulations ◽  
Transition Metal Complexes ◽  
Atomic Charge ◽  
Solvation Structure ◽  
Dynamics Simulations

Excited-state solvation structure (radial distribution function) of transition metal complexes by classical and mixed quantum-classical (QM/MM) molecular dynamics simulations.

scholarly journals Entropic selectivity in air separation via a bilayer nanoporous graphene membrane

2019 ◽  
Vol 21 (29) ◽  
pp. 16310-16315 ◽  
Author(s):  
Song Wang ◽  
Sheng Dai ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pore Size ◽  
Oxygen Molecule ◽  
Air Separation ◽  
Pore Shape ◽  
Graphene Membrane ◽  
Nanoporous Graphene ◽  
Tumbling Motion ◽  
Dynamics Simulations

Molecular dynamics simulations show that controlling the pore size and the pore shape via the bilayer nanoporous graphene membrane provides a novel way to enhance entropic selectivity for air separation via tumbling motion of the oxygen molecule.

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