Hydrogen isotope separation in confined nanospaces: carbons, zeolites, metal–organic frameworks, and covalent organic frameworks
One of the greatest challenges of modern separation technology is separating isotope
mixtures in high purity. The separation of hydrogen isotopes can create immense economic …
mixtures in high purity. The separation of hydrogen isotopes can create immense economic …
Simulation and understanding of atomic and molecular quantum crystals
Quantum crystals abound in the whole range of solid-state species. Below a certain
threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids …
threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids …
Hydrogen adsorption in nanopores: Molecule-wall interaction mechanism
Reduction in the utilization of carbon-based fossil energy is the inevitable pathway to fulfill
the net-zero CO2 emission target. Hydrogen, one of favorable clean energy sources …
the net-zero CO2 emission target. Hydrogen, one of favorable clean energy sources …
Modelling of graphene functionalization
M Pykal, P Jurečka, F Karlický… - Physical Chemistry …, 2016 - pubs.rsc.org
Graphene has attracted great interest because of its remarkable properties and numerous
potential applications. A comprehensive understanding of its structural and dynamic …
potential applications. A comprehensive understanding of its structural and dynamic …
Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning
Adsorptive hydrogen storage is a desirable technology for fuel cell vehicles, and efficiently
identifying the optimal storage temperature requires modeling hydrogen loading as a …
identifying the optimal storage temperature requires modeling hydrogen loading as a …
Hydrogen adsorption in a highly stable porous rare-earth metal-organic framework: sorption properties and neutron diffraction studies
A highly stable porous lanthanide metal-organic framework, Y (BTC)(H2O)· 4.3 H2O (BTC=
1, 3, 5-benzenetricarboxylate), with pore size of 5.8 Å has been constructed and investigated …
1, 3, 5-benzenetricarboxylate), with pore size of 5.8 Å has been constructed and investigated …
Quantum sieving for separation of hydrogen isotopes using MOFs
H Oh, M Hirscher - European Journal of Inorganic Chemistry, 2016 - Wiley Online Library
Hydrogen isotope mixtures can be separated either by confinement in small pores
[ie,“kinetic quantum sieving”(KQS)] or by strong adsorption sites [ie,“chemical affinity …
[ie,“kinetic quantum sieving”(KQS)] or by strong adsorption sites [ie,“chemical affinity …
Exploiting the adsorption of simple gases O2 and H2 with minimal quadrupole moments for the dual gas characterization of nanoporous carbons using 2D-NLDFT …
For years, the characterization of carbon pore size distribution (PSD) has been dominated
by the analysis of N 2 isotherms. Recently, the IUPAC Technical Report (2015) …
by the analysis of N 2 isotherms. Recently, the IUPAC Technical Report (2015) …
Modelling carbon membranes for gas and isotope separation
Molecular modelling has become a useful and widely applied tool to investigate separation
and diffusion behavior of gas molecules through nano-porous low dimensional carbon …
and diffusion behavior of gas molecules through nano-porous low dimensional carbon …
A Monte Carlo simulation study of hydrogen adsorption in slit-shaped pores
S Karki, SN Chakraborty - Microporous and Mesoporous Materials, 2021 - Elsevier
Physisorption of hydrogen inside slit-shaped pores is a simple but promising technique to
store hydrogen. Molecular simulations have played an important role in understanding and …
store hydrogen. Molecular simulations have played an important role in understanding and …