Highly Anisotropic to Isotropic Nature and Ultralow Out-of-Plane Lattice Thermal Conductivity of Layered PbClF-Type Materials.

Materials with an extreme lattice thermal conductivity (κ) are indispensable for thermal energy management applications. Layered materials provide an avenue for designing such functional materials due to their intrinsic bonding heterogeneity. Therefore, a microscopic understanding of the crystal structure, bonding, anharmonic lattice dynamics, and phonon transport properties is critically important for layered materials.

Lattice Instability and Ultralow Lattice Thermal Conductivity of Layered PbIF.

Understanding the interplay between various design strategies (for instance, bonding heterogeneity and lone pair induced anharmonicity) to achieve ultralow lattice thermal conductivity (κ) is indispensable for discovering novel functional materials for thermal energy applications. In the present study, we investigate layered PbXF (X = Cl, Br, I), which offers bonding heterogeneity through the layered crystal structure, anharmonicity through the Pb 6s lone pair, and phonon softening through the mass difference between F and Pb/X. The weak interlayer van der Waals bonding and the strong intralayer ionic bonding with partial covalent bonding result in a significant bonding heterogeneity and a poor phonon transport in the out-of-plane direction.

The superior effect of edge functionalization relative to basal plane functionalization of graphene in enhancing the thermal conductivity of polymer-graphene nanocomposites - a combined molecular dynamics and Green's functions study.

To achieve polymer-graphene nanocomposites with high thermal conductivity (), it is critically important to achieve efficient thermal coupling between graphene and the surrounding polymer matrix through effective functionalization schemes. In this work, we demonstrate that edge-functionalization of graphene nanoplatelets (GnPs) can enable a larger enhancement of effective thermal conductivity in polymer-graphene nanocomposites relative to basal plane functionalization. Effective thermal conductivity for the edge case is predicted, through molecular dynamics simulations, to be up to 48% higher relative to basal plane bonding for 35 wt% graphene loading with 10 layer thick nanoplatelets.

The modulation of PI3K/Akt pathway by 3β hydroxylup-12-en-28-oic acid isolated from Thymus linearis induces cell death in HCT-116 cells.

The presence of intricate carbon skeletons in natural compounds enhances their bioactivity spectrum with unique modes of action at several targets in various dreadful diseases like cancer. The present study was designed to purify the molecules from Thymus linearis and elucidate their antiproliferative activity. The compounds were isolated from the active methanolic extract of Thymus linearis through column chromatography and characterized by various spectroscopic techniques.

Structural, Vibrational, and Electronic Properties of 1D-TlInTe under High Pressure: A Combined Experimental and Theoretical Study.

Analogous to 2D layered transition-metal dichalcogenides, the TlSe family of quasi-one dimensional chain materials with the Zintl-type structure exhibits novel phenomena under high pressure. In the present work, we have systematically investigated the high-pressure behavior of TlInTe using Raman spectroscopy, synchrotron X-ray diffraction (XRD), and transport measurements, in combination with first principles crystal structure prediction (CSP) based on evolutionary approach. We found that TlInTe undergoes a pressure-induced semiconductor-to-semimetal transition at 4 GPa, followed by a superconducting transition at 5.