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A complementary experimental and computational study on methanol adsorption isotherms of H-ZSM-5.
Phys Chem Chem Phys
January 2025
UK Catalysis Hub, Research Complex at Harwell, Science and Technology Facilities Council, Rutherford Appleton Laboratory, OX11 0FA, UK.
Methanol adsorption isotherms of fresh f-ZSM-5 and steamed s-ZSM-5 (Si/Al ≈ 40) are investigated experimentally at room temperature under equilibrium and by grand canonical Monte Carlo (GCMC) simulations with the aim of understanding the adsorption capacity, geometry and sites as a function of steam treatment (at 573 K for 24 h). Methanol adsorption energies calculated by GCMC are complemented by density functional theory (DFT) employing both periodic and quantum mechanics/molecular mechanics (QM/MM) techniques. Physical and textural properties of f-ZSM-5 and s-ZSM-5 are characterised by diffuse reflectance infrared Fourier transformed spectroscopy (DRIFTS) and N-physisorption, which form a basis to construct models for f-ZSM-5 and s-ZSM-5 to simulate methanol adsorption isotherms by GCMC.
View Article and Find Full Text PDFEvaluation of dose calculation method with a combination of Monte Carlo method and removal-diffusion equation in heterogeneous geometry for boron neutron capture therapy.
Biomed Phys Eng Express
January 2025
Institute for Integrated Radiation and Nuclear Science, Kyoto University, 2-1010 Asashiro-nishi, Kumatori-cho, Sennan-gun, Osaka, 590-0494, JAPAN.
Clinical research in boron neutron capture therapy (BNCT) has been conducted worldwide. Currently, the Monte Carlo (MC) method is the only dose calculation algorithm implemented in the treatment planning system for the clinical treatment of BNCT. We previously developed the MC-RD calculation method, which combines the MC method and the removal-diffusion (RD) equation, for fast dose calculation in BNCT.
View Article and Find Full Text PDFPermanent Nanobubbles in Water: Liquefied Hollow Carbon Spheres Break the Limiting Diffusion Current of Oxygen Reduction Reaction.
J Am Chem Soc
January 2025
Department of Chemistry, Institute for Advanced Materials and Manufacturing, University of Tennessee, Knoxville, Tennessee 37996, United States.
Porous liquids have traditionally been designed with sterically hindered solvents. Alternatively, recent efforts rely on dispersing microporous frameworks in simpler solvents like water. Here we report a unique strategy to construct macroporous water by selectively incorporating hydrophilicity on the surfaces of hydrophobic hollow carbon spheres (HCS).
View Article and Find Full Text PDFNeutron imaging and molecular simulation of systems from methane and p-xylene.
Sci Rep
January 2025
Department of Physical Chemistry, University of Chemistry and Technology, Prague, Technická 5, 166 28, Prague 6, Czech Republic.
Bulk properties of two-phase systems comprising methane and liquid p-xylene were derived experimentally using neutron imaging and theoretically predicted using molecular dynamics (MD). The measured and predicted methane diffusivity in the liquid, Henry's law constant, apparent molar volume, and surface tension compared well within the experimentally studied conditions (273.15 to 303.
View Article and Find Full Text PDFASbMnO (A = K or Rb): New Mn-Based 2D Magnetoplumbites with Geometric and Magnetic Frustration.
Adv Mater
December 2024
Department of Chemistry, University of Pittsburgh, Pittsburgh, PA, 15260, USA.
Magnetoplumbites are one of the most broadly studied families of hexagonal ferrites, typically with high magnetic ordering temperatures, making them excellent candidates for permanent magnets. However, magnetic frustration is rarely observed in magnetoplumbites. Herein, the discovery, synthesis, and characterization of the first Mn-based magnetoplumbite, as well as the first magnetoplumbite involving pnictogens (Sb), ASbMnO (A = K or Rb) are reported.
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