Multiscale Modeling of Heat Conduction in a Hydroxyethyl Cellulose/Boron Nitride Composite Realizing Ultrahigh Thermal Conductivity via a "Moisture-Activated" Strategy.

Polymer-based thermally conductive composites are widely used in microelectronics for heat dissipation and packaging, for which the filler arrangement and the filler/matrix interfacial thermal resistance (ITR) are key factors limiting superior thermal conduction realization. This work reveals the effects of filler modification and orientation on thermal duction in the boron nitride (BN)/hydroxyethyl cellulose (HEC) through multiscale simulation approaches. Nonequilibrium molecular dynamics (NEMD) identifies that the thermal conductivity of the BN molecule is not size-dependent and proves that thermal resistance is dramatically reduced after hydroxylation modification (BN).

Molecular Synergistic Effects Mediate Efficient Interfacial Chemistry: Enabling Dendrite-Free Zinc Anode for Aqueous Zinc-Ion Batteries.

The primary cause of the accelerated battery failure in aqueous zinc-ion batteries (AZIBs) is the uncontrollable evolution of the zinc metal-electrolyte interface. In the present research on the development of multiadditives to ameliorate interfaces, it is challenging to elucidate the mechanisms of the various components. Additionally, the synergy among additive molecules is frequently disregarded, resulting in the combined efficacy of multiadditives that is unlikely to surpass the sum of each component.

PtRuFe/Carbon Nanotube Composites as Bifunctional Catalysts for Efficient Methanol Oxidation and Oxygen Reduction.

The design of bifunctional catalysts with high performance and low platinum for the oxygen reduction reaction (ORR) and the methanol oxidation reaction (MOR) is of significant implication to promote the industrialization of fuel cells. In our work, Pt/carbon nanotube (CNT), PtRu/CNT, and PtRu/CNT catalysts were synthesized by plasma heat treatment, in which the pyrolysis reduction of organometallic salts and the dispersion of CNTs were achieved simultaneously, and catalytic nanoparticles with uniform particle size were anchored on the dispersed CNT surface. Later, Fe was further introduced, and PtFe/CNT, PtRuFe/CNT, and PtRuFe/CNT catalysts were synthesized by calcination, and the structure and electrochemical properties in both MOR and ORR of all as-synthesized catalysts were investigated.

Fabrication and properties of multi-functional polydopamine coated Cu/F-codoped hydroxyapatite hollow microspheres as drug carriers.

Due to its excellent bone conductivity and drug adsorption as well as pH-responsive drug release property, hydroxyapatite (HAp) is widely used as a drug carrier in bone repair field. Here, we report for the first time a novel multi-functional polydopamine (PDA) coated Cu/F-codoped HAp (Cu/F-HAp-PDA) hollow microspheres. Both Cu and F were successfully doped into the lattice of HAp and uniformly distributed in the shell of hollow microspheres through a one-step hydrothermal synthesis.

Efficient Synthesis of Fe/N-Doped Carbon Nanotube as Highly Active Catalysts for Oxygen Reduction Reaction in Alkaline Media.

It is of significant implication to fabricate high-performance, durable and low-cost catalysts toward to oxygen reduction reaction (ORR) to drive commercial application of fuel cells. In our work, we synthesize the Fe/N-CNT catalyst via one-pot grinding combined with calcination using a mixture of carbamide, CNTs and iron salts as precursors, the as-synthesized catalysts show the structure that Fe nanoparticles are encapsulated in the tube of intertwined CNTs with abundant active sites. The catalyst is synthesized at 800 °C (Fe/N-CNT-800-20) obtain high graphitization degree and high N doped content, especially the high content and proportion of Fe-N and pyridinic-N, exhibiting outstanding ORR activity.

Improving the chemical stability of blue heteroleptic iridium emitter FIrpic in the lowest triplet state through ancillary ligand modification: a theoretical perspective.

With the aim of providing a deeper understanding of the underlying degradation mechanisms associated with the lifetime of blue emitters during the decay process of blue PhOLEDs, quantum chemistry studies were performed to examine the chemical degradation mechanism of common sky blue emitter iridium(III)bis(4,6-di-fluorophenyl)-pyridinato-N,C)picolinate (FIrpic) and its derivatives with density functional theory (DFT) calculations. For these Ir(III) emitters, the Ir-N bond between the ancillary ligand (picolinate) and central iridium will be broken by external light stimuli, which is followed by conversion from the initial emissive metal-to-ligand charge transfer (MLCT) state to the non-emissive metal centered (MC) state. The potential energy change for the photo-induced degradation path is then dominated by the energy levels of the MT and MC states, which are related to the triplet transition energy and the Ir-N bond strength, respectively.

One-Step Synthesis of SnO/Carbon Nanotube Nanonests Composites by Direct Current Arc-Discharge Plasma and Its Application in Lithium-Ion Batteries.

Tin dioxide (SnO)-based materials, as anode materials for lithium-ion batteries (LIBs), have been attracting growing research attention due to the high theoretical specific capacity. However, the complex synthesis process of chemical methods and the pollution of chemical reagents limit its commercialization. The new material synthesis method is of great significance for expanding the application of SnO-based materials.

Molecular dynamics simulation of the adsorption behavior of two different drugs on hydroxyapatite and Zn-doped hydroxyapatite.

Hydroxyapatite (HAp) is a highly promising material as a drug carrier. The solubility, osteoinductivity, antibacterial properties and drug loading efficiency of HAp can be further enhanced by Zn doping. In this study, we carried out first-principles and molecular dynamics (MD) simulations to investigate the influence of Zn doping on the crystal structure and adsorption capacity of macromolecular drugs on HAp.

Thermal Conductivity of Natural Rubber Using Molecular Dynamics Simulation.

Thermal conductivity of natural rubber has been studied by classic molecular dynamics simulations. These simulations are performed on natural rubber models using the adaptive intermolecular reactive empirical bond order (AIREBO) and the Green-Kubo molecular dynamics (MD) simulations. Thermal conductivity results are found to be very sensitive to the time step used in the simulations.