Analytical pairwise Lennard-Jones potential for isotope-graphene interaction; classical trajectory calculations near graphene; quantum-mechanical tunneling and sticking probability calculations.
Settings
modelcontinuous analytical graphene potential
systemhydrogen isotope filtering through monolayer graphene
surfaceideal infinite graphene monolayer
approximationLennard-Jones parameters for graphene-H used as approximation for graphene-H+; D+ well depth taken as 5% deeper than H+
species includedH+, D+
reference parameter{"epsilonHJ":3.09e-25}
dimensionless parameters{"ID":1.05,"IH":1}
Conditions
notes:Classical trajectories and quantum tunneling/sticking probabilities for hydrogen isotopes through graphene
Analytical pairwise Lennard-Jones potential for isotope-graphene interaction; classical trajectory calculations near graphene; quantum-mechanical tunneling and sticking probability calculations.
Settings
modelcontinuous analytical graphene potential
systemhydrogen isotope filtering through monolayer graphene
surfaceideal infinite graphene monolayer
approximationLennard-Jones parameters for graphene-H used as approximation for graphene-H+; D+ well depth taken as 5% deeper than H+
species includedH+, D+
reference parameter{"epsilonHJ":3.09e-25}
dimensionless parameters{"ID":1.05,"IH":1}
Conditions
notes:Classical trajectories and quantum tunneling/sticking probabilities for hydrogen isotopes through graphene
Analytical pairwise Lennard-Jones potential for isotope-graphene interaction; classical trajectory calculations near graphene; quantum-mechanical tunneling and sticking probability calculations.
Settings
modelcontinuous analytical graphene potential
systemhydrogen isotope filtering through monolayer graphene
surfaceideal infinite graphene monolayer
approximationLennard-Jones parameters for graphene-H used as approximation for graphene-H+; D+ well depth taken as 5% deeper than H+
species includedH+, D+
reference parameter{"epsilonHJ":3.09e-25}
dimensionless parameters{"ID":1.05,"IH":1}
Conditions
notes:Classical trajectories and quantum tunneling/sticking probabilities for hydrogen isotopes through graphene
Analytical pairwise Lennard-Jones potential for isotope-graphene interaction; classical trajectory calculations near graphene; quantum-mechanical tunneling and sticking probability calculations.
Settings
modelcontinuous analytical graphene potential
systemhydrogen isotope filtering through monolayer graphene
surfaceideal infinite graphene monolayer
approximationLennard-Jones parameters for graphene-H used as approximation for graphene-H+; D+ well depth taken as 5% deeper than H+
species includedH+, D+
reference parameter{"epsilonHJ":3.09e-25}
dimensionless parameters{"ID":1.05,"IH":1}
Conditions
notes:Classical trajectories and quantum tunneling/sticking probabilities for hydrogen isotopes through graphene
