Dynamical Quantum Filtering via Enhanced Scattering of para-H2 on the Orientationally Anisotropic Potential of SrTiO3(001).
Koji ShimizuWilson Agerico DiñoHiroshi NakanishiHideaki KasaiKotaro TakeyasuKatsuyuki FukutaniAyako YajimaPublished in: Scientific reports (2020)
Quantum dynamics calculation, performed on top of density functional theory (DFT)-based total energy calculations, show dynamical quantum filtering via enhanced scattering of para-H2 on SrTiO3(001). We attribute this to the strongly orientation-dependent (electrostatic) interaction potential between the H2 (induced) quadrupole moment and the surface electric field gradient of ionic SrTiO3(001). These results suggest that ionic surfaces could function as a scattering/filtering media to realize rotationally state-resolved H2. This could find significant applications not only in H2 storage and transport, but also in realizing materials with pre-determined characteristic properties.
Keyphrases
- density functional theory
- molecular dynamics
- monte carlo
- ionic liquid
- mass spectrometry
- human health
- high glucose
- liquid chromatography
- molecular dynamics simulations
- tandem mass spectrometry
- high performance liquid chromatography
- risk assessment
- energy transfer
- simultaneous determination
- cystic fibrosis
- pseudomonas aeruginosa
- molecular docking
- candida albicans
- stress induced
- finite element