Insights into hydro thermal gasification process of microplastic polyethylene via reactive molecular dynamics simulations.

Microplastics have become a pressing environmental issue due to their widespread presence in our ecosystems. Among various plastic components, polyethylene (PE) is a prevalent and persistent contaminant. Hydrothermal gasification (HTG), a promising technology for converting PE into syngas, holds great promise for mitigating the microplastic problem.

Molecular insights into the interactions between PEG carriers and drug molecules from Celastrus hindsii: a multi-scale simulation study.

Efficient drug delivery is crucial for the creation of effective pharmaceutical treatments, and polyethylene glycol (PEG) carriers have been emerged as promising candidates for this purpose due to their bio-compatibility, enhancement of drug solubility, and stability. In this study, we utilized molecular simulations to examine the interactions between PEG carriers and selected drug molecules extracted from Celastrus hindsii: Hindsiilactone A, Hindsiiquinoflavan B, Maytenfolone A, and Celasdin B. The simulations provided detailed insights into the binding affinity, stability, and structural properties of these drug molecules when complexed with PEG carriers.

A first-principles prediction of the structural, electronic, transport and photocatalytic properties of GaGeX (X = S, Se, Te) monolayers.

The discovery of new 2D materials with superior properties motivates scientists to make breakthroughs in various applications. In this study, using calculations based on density functional theory (DFT), we have comprehensively investigated the geometrical characteristics and stability of GaGeX monolayers (X = S, Se, or Te), determining their electronic and transport properties, and some essential optical and photocatalytic properties. AIMD simulations show that these materials are highly structurally and thermodynamically stable.

First principles study of strain effects on prospective 2D photocatalysts SnSeX (X = P, As) with ultra-high charge carrier mobility.

calculations were employed to investigate the properties of SnSeP and SnSeAs, which are new semiconductors formed based on the 2D SnP structure. A comprehensive analysis was conducted to examine the structural characteristics and stability of both compounds. It was observed that both SnSeP and SnSeAs exhibit notable toughness and ductility, characterized by a Poisson's ratio ranging from 0.

The Role of Chloride ion in the Silicate Condensation Reaction from ab Initio Molecular Dynamics Simulations.

The comprehension of silicate oligomer formation during the initial stage of zeolite synthesis is of significant importance. In this study, we investigated the effect of chloride ions (Cl) on silicate oligomerization using molecular dynamics simulations with explicit water molecules. The results show that the presence of Cl increases the free energy barriers of all reactions compared to the case without the anion.

Insight into the role of excess hydroxide ions in silicate condensation reactions.

The formation of silicate oligomers in the early stages is key to zeolite synthesis. The pH and the presence of hydroxide ions are important in regulating the reaction rate and the dominant species in solutions. This paper describes the formation of silicate species, from dimers to 4-membered rings, using molecular dynamics simulations in explicit water molecules with an excess hydroxide ion.

Photoelectrochemical water oxidation over TiO nanotubes modified with MoS and g-CN.

TiO nanotube arrays (TNAs) have been studied for photoelectrochemical (PEC) water splitting. However, there are two major barriers of TNAs, including a low photo-response and the fast charge carrier recombination in TNAs, leading to poor photocatalytic efficiency. Through a comparison of MoS/TNAs and g-CN/TNAs, it was found that TNAs modified with MoS and g-CN exhibited a current density of, respectively, 210.

First-principles study on the structural properties of 2D MXene SnSiGeN and its electronic properties under the effects of strain and an external electric field.

The MXene SnSiGeN monolayer as a new member of the MoSiN family was proposed for the first time, and its structural and electronic properties were explored by applying first-principles calculations with both PBE and hybrid HSE06 approaches. The layered hexagonal honeycomb structure of SnSiGeN was determined to be stable under dynamical effects or at room temperature of 300 K, with a rather high cohesive energy of 7.0 eV.

Electronic structure and interface contact of two-dimensional van der Waals boron phosphide/GaSSe heterostructures.

In this work, we systematically examine the electronic features and contact types of van der Waals heterostructures (vdWHs) combining single-layer boron phosphide (BP) and Janus GaSSe using first-principles calculations. Owing to the out-of-plane symmetry being broken, the BP/GaSSe vdWHs are divided into two different stacking patterns, which are BP/SGaSe and BP/SeGaS. Our results demonstrate that these stacking patterns are structurally and mechanically stable.

Machine-learning reinforcement for optimizing multilayered thin films: applications in designing broadband antireflection coatings.

The design and fabrication of nanoscale multilayered thin films play an essential role in regulating the operation efficiency of sensitive optical sensors and filters. In this paper, we introduce a packaged tool that employs flexible electromagnetic calculation software with machine learning in order to find the optimized double-band antireflection coatings in intervals of wavelength from 3 to 5 µm and 8 to 12 µm. Instead of computing or modeling an extremely enormous set of thin film structures, this tool enhanced with machine learning can swiftly predict the optical properties of a given structure with >99.

Enhancing Green Product Generation of Photocatalytic NO Oxidation: A Case of WO Nanoplate/g-CN S-Scheme Heterojunction.

Nitric oxide (NO) removal by photocatalytic oxidation over g-CN has achieved more efficient results. However, there is a concern about the high NO-to-NO conversion yield of products, which is not suitable for the photocatalytic NO reaction. In this study, we modify g-CN by WO nanoplates for the first time for photocatalytic NO oxidation over a WO/g-CN composite to enhance the green product selectivity under atmospheric conditions.

High-performance nanowire ultraviolet light-emitting diodes with potassium hydroxide and ammonium sulfide surface passivation.

Potassium hydroxide (KOH) and ammonium sulfide () have been used as a surface passivation treatment to improve the electrical and optical performance of AlGaN nanowire ultraviolet (UV) light-emitting diodes (LEDs). Enhancements in photoluminescence at 335 nm (49%), optical output power (65%), and electroluminescence (83%), with respect to the as-grown nanowire LED are recorded for the AlGaN nanowire UV LEDs with surface passivation. These enhancements are attributed to the reduced nonradiative recombination on the nanowire surfaces.

Electronic and optical properties of a Janus SnSSe monolayer: effects of strain and electric field.

In this paper, detailed investigations of the electronic and optical properties of a Janus SnSSe monolayer under a biaxial strain and electric field using ab initio methods are presented. Our calculations indicate that the Janus SnSSe monolayer is a semiconductor with an indirect band gap larger/lower than that of the SnSe/SnS monolayer. To obtain accurate estimates of the band gap, both Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals have been used and the effect of spin-orbit coupling has also been included.

Theoretical and experimental study on the electronic and optical properties of KRbPbBr: a promising laser host material.

The data on the electronic structure and optical properties of bromide KRbPbBr achieved by first-principle calculations and verified by X-ray spectroscopy measurements are reported. The kinetic energy, the Coulomb potential induced by the exchange hole, spin-orbital effects, and Coulomb repulsion were taken into account by applying the Tran and Blaha modified Becke-Johnson function (TB-mBJ), Hubbard U parameter, and spin-orbital coupling effect (SOC) in the TB-mBJ + U + SOC technique. The band gap was for the first time defined to be 3.

Electronic and optical properties of Janus ZrSSe by density functional theory.

In the present work, we investigate systematically the electronic and optical properties of Janus ZrSSe using first-principles calculations. Our calculations demonstrate that the Janus ZrSSe monolayer is an indirect semiconductor at equilibrium. The band gap of the Janus ZrSSe is 1.

Self-seeding microwell chip for the isolation and characterization of single cells.

A self-seeding microwell chip is introduced for the isolation and interrogation of single cells. A cell suspension is transferred to a microwell chip containing 6400 microwells, each microwell with a single 5 μm pore in the bottom. The fluid enters the microwell and drags a cell onto the pore.

Arrays of dual nanomechanical resonators for selective biological detection.

Arrays of small nanomechanical resonators with dual geometry have been fabricated for sensitive biological detection. The arrays consist of silicon nitride resonating 100 nm thick cantilevers with sensing gold areas alternately placed on the free and fixed cantilever ends. The Au areas act as sensing regions as can be functionalized by means of thiol chemistry.

Novel top-down wafer-scale fabrication of single crystal silicon nanowires.

A new low-cost, top-down nanowire fabrication technology is presented not requiring nanolithography and suitable for any conventional microtechnology cleanroom facility. This novel wafer-scale process technology uses a combination of angled thin-film deposition and etching of a metal layer in a precisely defined cavity with a single micrometer-scale photolithography step. Electrically functional silicon and metallic nanowires with lengths up to several millimeters, lateral widths of 100 nm, and thicknesses 20 nm have been realized and tested.