Thermal transport in multilayer silicon carbide nanoribbons: reverse non-equilibrium molecular dynamics.

The heat conduction performance of materials has a crucial role in deciding their functional efficiency. For this purpose, the present study explores the structural and thermal properties of multilayer silicon carbide nanoribbons (SiCNRs). At first, we realize that the smallest values of cohesive energy correspond to the system with the largest interlayer distance due to vdW forces. The effects of stacking layers, their number, edge chirality, ribbon width, temperature (T) as well as coupling strength between the layers on the thermal conductivity, are all examined and discussed, using reverse nonequilibrium molecular dynamics. This results in an anisotropic trend of κ in terms of some parameters due to phonon scattering. By analyzing the various phonon properties, including phonon density of states, phonon dispersion relations as well as phonon mean free path, we gain critical insights into the mechanism of heat conduction in the systems. System size results reveal that thermal conductivities follow an increasing behavior with length and a decreasing trend with width as well as temperature, which is attributed to the phonon-phonon scattering rate. Furthermore, the thermal conductivities drift from the normal 1/T law and show an anomalous decreasing behavior above room temperature. Overall, these results offer a deep understating towards the thermal conductivity of n-SiCNRs and could promote their potential applications in thermoelectric and nanoelectronic devices.

Structural and spectroscopic properties of the second generation phosphorus-viologen "molecular asterisk".

The FTIR and FT Raman spectra of the second generation phosphorus-viologen "molecular asterisk" G2 built from cyclotriphosphazene core with 12 viologen units and 6 terminal phosphonate groups have been recorded and analyzed. The experimental X-ray data of 1,1-bis(4-formylbenzyl)-4,4'-bipyridinium bis(hexaflurophosphate) was used in molecular modeling studies. The optimization of isolated 1,1-bis(4-formylbenzyl)-4,4'-bipyridinium (BFBP) molecule without counter ions PF6(-) does not lead to significant changes of dihedral angles, thus the molecular conformation does not depend on interactions with the counter ions. The structural optimization and normal mode analysis were performed for G2 on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that G2 has a kind of "egg timer" structure with planar OC6H4CHNN(CH3) fragments and slightly non-planar cyclotriphosphazene core. The experimental IR and Raman spectra of G2 were interpreted by means of potential energy distribution.

DFT investigations of the hydrogenation effect on silicene/graphene hybrids.

We report here a study on the effect of hydrogenation on a new one-atom thick material made of silicon and carbon atoms (silicene/graphene (SG) hybrid) within density functional theory. The structural, electronic and magnetic properties are investigated for non-, semi- and fully hydrogenated SG hybrids in a chair configuration and are compared with their parent materials. Calculations reveal that pure SG is a non-zero band gap semi-conductor with stable planar honeycomb structure. So mixing C and Si in an alternating manner gives another way to generate a finite band gap in one-atom thick materials. Fully hydrogenation makes the gap larger; however half chemical modification with H reduces the gap in favor of ferromagnetism order. The findings of this work open a wide spectrum of possibilities for designing SG-based nanodevices with controlled and tuned properties.

From metallodrugs to metallodendrimers for nanotherapy in oncology: a concise overview.

Metallodrugs (organometallic complexes) bearing at least one metal-carbon bond - represent original and powerful tools for diverse therapeutic applications based on the development of "bioorganometallic chemistry". To date, various metallodrugs were described with very interesting biological activities as antimalarials, antibacterials, neuroprotectors, against arthritis, for chemotherapy etc. Anticancer Pt-based drugs are the main complexes used in the treatment of several cancers, but unfortunately these complexes show elicit and severe toxicities and resistance effects. The remarkably unique and tunable properties of dendrimers have made them promising tools for diverse biomedical applications such as diagnostics, gene therapy and drug delivery including in oncology. Recent studies have shown that well designed dendritic carriers overcome such as poor solubility, permeability, biocompatibility, bioavailability and toxicity of the native drug. This review reports on the recent advances for the use of metallodrugs and dendritic based carriers (drug-dendrimer conjugates and drug encapsulation) in oncology. Advantages, limitations and opportunities in oncology of such materials are discussed and compared.

Dual-mode surface-plasmon sensor based on bimetallic film.

We propose a plasmonic structure, based on a silver-gold two-layered metallic film, where two surface plasmons (SPs) with equal propagation constants are excited simultaneously at different wavelengths. We show theoretically that the bimetallic film provides unique opportunities for manipulation of plasmons and optimization of the accuracy and cross-sensitivity. The structure can be used as an effective self-reference SP sensor in wavelength-interrogated design.

Nonlinear microstructure and rheology of semidilute colloidal suspensions of structureless particles.

We investigate the influence of hydrodynamic and particle-particle interactions on the microstructure and rheological properties of semidilute colloidal suspensions of structureless particles. The time evolution is described in a mesoscopic setting in which the correlation tensor (second moment of the pair correlation function) is used as the microstructural state variable. Numerical solutions of the governing equations are then presented as linear and nonlinear responses of the suspensions to simple viscometric flows.

Spinal cord repair with PHPMA hydrogel containing RGD peptides (NeuroGel).

A biocompatible hydrogel of poly[N-(2-hydroxypropyl)methacrylamide] (PHPMA) which includes the cell-adhesive region of fibronectin Arg-Gly-Asp was synthesized and its structure, rheological and dielectric properties were characterized. The ability of a PHPMA-RGD hydrogel to promote tissue regeneration and support axonal outgrowth in the injured adult and developing rat spinal cord was evaluated. The structure of the PHPMA-RGD hydrogel displayed an interconnected porous structure, with viscoelastic properties similar to those of the neural tissue, and conductivity properties due to a peptide group. The polymer hydrogel provided a structural, three-dimensional continuity across the defect, facilitating the migration and reorganization of local wound-repair cells, as well as tissue development within the lesion. Angiogenesis and axonal growth also occurred within the microstructure of the tissue network, and supraspinal axons migrated into the reconstructed cord segment. In addition, the hydrogel induced a reduction of necrosis and cavitation in the adjacent white and gray matter. These polymer hydrogel matrices therefore display the potential to repair tissue defects in the central nervous system by enhancing the development of a tissue equivalent as well as axonal growth across the reconstructed lesion.

Heterogeneous PHPMA hydrogels for tissue repair and axonal regeneration in the injured spinal cord.

A biocompatible heterogeneous hydrogel of poly[N-(2-hydroxypropyl) methacrylamide] (PHPMA) showing an open porous structure, viscoelastic properties similar to the neural tissue and a large surface area available for cell interaction, was evaluated for its ability to promote tissue repair and axonal regeneration in the transected rat spinal cord. After implantation, the polymer hydrogel could correctly bridge the tissue defect, from a permissive interface with the host tissue to favour cell ingrowth, angiogenesis and axonal growth occurred within the microstructure of the network. Within 3 months the polymer implant was invaded by host derived tissue, glial cells, blood vessels and axons penetrated the hydrogel implant. Such polymer hydrogel matrices which show neuroinductive and neuroconductive properties have the potential to repair tissue defects in the central nervous system by promoting the formation of a tissue matrix and axonal growth by replacing the lost of tissue.