Isotopic separation of helium through graphyne membranes: a ring polymer molecular dynamics study

Abstract

Microscopic-level understanding of the separation mechanism for two-dimensional (2D) membranes is an active area of research due to potential implications of this class of membranes for various technological processes. Helium...

Molecular hydrogen isotope separation by a graphdiyne membrane: a quantum-mechanical study

“…It should be noted that a different (less exact) definition of permeance has been used in the literature, 20,31,32,35,56,57 where the molecular flux Z and the transmission probability are separately averaged over the Maxwell-Boltzmann distribution:…”

“…It should be noted that a different (less exact) definition of permeance has been used in the literature, 20,31,32,35,56,57 where the molecular flux Z and the transmission probability are separately averaged over the Maxwell-Boltzmann distribution:where 〈 v 〉 T = (8 K B T /π m ) 1/2 . In the present study we have found that although permeances obtained from eqn (14) are about 10 times smaller than those computed using eqn (11), their general dependence with temperature is rather similar.…”

“…30 Helium isotopes quantum sieving through a graphtriyne membrane was also studied by means of the 3D-TDWP calculations, 31 which have served as benchmarks for ring polymer molecular dynamics calculations. 32 In this work, the transport and separation of hydrogen isotopes by GDY are studied by means of 3D-TDWP calculations. A reliable force field describing the interaction potential energy between H 2 , treated as a pseudoatom, and GDY is built and optimized on previously reported accurate first principles calculations.…”

“…30 Helium isotopes quantum sieving through a graphtriyne membrane was also studied by means of the 3D-TDWP calculations, 31 which have served as benchmarks for ring polymer molecular dynamics calculations. 32…”

Surface coverage of alcohols on carbon nanomembranes under ambient conditions

“…1 Provided the pore dimensions are appropriately organized, 2D membranes are predicted to differentiate chemical species on the basis of their size, mass, charge, or reactivity. [2][3][4][5][6][7][8][9][10][11][12][13] In particular, gas physisorption on 2D membranes is believed to enable surfacemediated permeation as it would significantly increase the probability of molecules entering the membrane pores. 14 Even though surface diffusion in perforated graphene has attracted immense attention from theoreticians, 15 regular gases held far away from their liquid-vapour equilibria interact weakly with inert solids, and their adsorption is hardly observed in permeation experiments.…”