We report a molecular simulation study of the mechanical properties of microporous zeolites filled with guest molecules. We show that the adsorption of molecules in the micropores of the material increases its bulk modulus. These results provide a microscopic picture of the deactivation of pressure-induced amorphization by incorporation of molecules.

We report the encapsulation of the hydrophilic model molecule calcein in the Zr-based MOF UiO-66, followed by amorphization of the framework by ball-milling. We show controlled release of calcein over more than 30 days, compared with the 2 day release period from crystalline UiO-66.

Surface amorphization provides unprecedented opportunities for altering and tuning material properties. Surface-amorphized TiO2@graphene synthesized using a designed low temperature-phase transformation technique exhibits significantly improved rate capability compared to well-crystallized TiO2@graphene and bare TiO2 electrodes. These improvements facilitates lithium-ion transport in both inser...

Using molecular dynamics simulations with a many-body force field, we studied the deformation of metal alloy nanowires subjected to various strain rates. For all strain rates, the Ni nanowire is elastic up to of 7.5% strain with a yield stress of 5.5 GPa, far above that of bulk Ni. At high strain rates, the crystalline phase transforms continuously to an amorphous phase, exhibiting a dramatic c...

Recently, we have proposed a dislocation dipole accumulation model to explain the irradiation-induced amorphization of graphite. However, the structure of dislocation dipole in the hexagonal networks is still an open question at the atomic-level. In this paper, we propose a possible formation process of the dislocation dipole. © 2001 Elsevier Science. All rights reserved

Kagome lattice offers unique opportunities for the exploration of unusual quantum states correlated electrons. Here, we report on observation superconductivity in a kagome single crystal Pd3P2S8 when semiconducting to metallic transition is driven by pressure. High-pressure resistance measurements show that metallization and are simultaneously observed at about 11 GPa. With increasing pressure,...

A distinctive physical property of bulk water is its rich solid-state phase behavior, which includes 15 crystalline (ice I-ice XIV) and at least 3 glassy forms of water, namely, low-density amorphous, high-density amorphous, and very-high-density amorphous (VHDA). Nanoscale confinement adds a new physical variable that can result in a wealth of new quasi-2D phases of ice and amorphous ice. Prev...