Molecular Dynamics Simulations of Self-Diffusivities, Corrected Diffusivities, and Transport Diffusivities of Light Gases in Four Silica Zeolites To Assess Influences of Pore Shape and Connectivity

2003 ◽  
Vol 107 (47) ◽  
pp. 10132-10141 ◽  
Author(s):  
Anastasios I. Skoulidas ◽  
David S. Sholl
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pore Shape ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulations of Deformation Mechanisms in the Mechanical Response of Nanoporous Gold

Materials ◽  
2020 ◽  
Vol 13 (9) ◽  
pp. 2071
Author(s):  
Mohammad Nasr Esfahani ◽  
Masoud Jabbari
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Load Transfer ◽  
Nanoporous Gold ◽  
Deformation Mechanisms ◽  
Shape Effect ◽  
Pore Shape ◽  
Sensing Applications ◽  
Dynamics Simulations

The mechanical behaviour of nanoporous gold has so far been the subject of studies for bicontinuous morphologies, while the load transfer between ligaments is the primary challenge for using nanoporous structures—especially membranes with nanopores—in single-molecule sensors. This work studies the pore shape effect on deformation mechanisms of nanoporous gold membranes through molecular dynamics simulations. Tension and compression tests are carried out for nanoporous gold with circular, elliptical, square and hexagonal pore shapes. A significant pore shape effect on the mechanical properties is observed with distinct load transfer capabilities. A uniform stress transfer between ligaments constitutes a distinguished set of mechanical responses for structures with the hexagonal pore shape under tension, while a unique stress distribution in nanoporous with the circular pore shape introduces a high strength and ductile structure under compression. Further to shed light on the existing experimental observations, this work provides a comprehensive study on load transfer capabilities in the mechanical behaviour of nanoporous gold for sensing applications.

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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