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 multi-scale approach combining density functional theory (DFT), extended tight-binding (xTB), and molecular dynamics (MD) simulations was conducted to investigate both unbound and bound states of PEG/drug systems. The results from DFT and xTB calculations revealed that the unbound complex has an unfavorable binding free energy, primarily due to negative contributions of delta solvation free energy and entropy. The MD simulations provided more detailed insights into the interactions between PEG and drug molecules in water solutions. By integrating the findings from the multi-scale simulations, a comprehensive picture of the unbound and bound states of PEG and drug systems were obtained. This information is valuable for understanding the molecular mechanisms governing the binding of drugs in PEG-based delivery platforms, and it contributes to the rational design and optimization of these systems.

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 ab initio 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. The formation of the 4-ring structure has the lowest free energy barrier (73 kJ/mol), while the formation of the 3-ring structure has the highest barrier (98 kJ/mol) in the presence of Cl-. These findings suggest that Cl- suppresses the formation of 3-rings and favors the formation of larger oligomers in the process of zeolite synthesis. Our study provides important insights into the directing role of Cl- in silicate oligomerization by regulating thermodynamic and kinetic parameters. An important point to consider is the impact of the anion on aqueous reactions, particularly in altering the hydrogen bond network around reactive species. These results also provide a basis for further studies of the formations of larger silicate oligomers in solution.

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 ab initio molecular dynamics simulations in explicit water molecules with an excess hydroxide ion. The thermodynamic integration method was used to calculate the free energy profile of the condensation reactions. The hydroxide group's role is not only to control the pH of the environment, but also to actively participate in the condensation reaction. The results show that the most favorable reactions are linear-tetramer and 4-membered-ring formation, with overall barriers of 71 kJ mol-1 and 73 kJ mol-1, respectively. The formation of trimeric silicate, with the largest free-energy barrier of 102 kJ mol-1, is the rate-limiting step under these conditions. The excess hydroxide ion aids in the stabilization of the 4-membered-ring structure over the 3-membered-ring structure. Due to a relatively high free-energy barrier, the 4-membered ring is the most difficult of the small silicate structures to dissolve in the backward reaction. This study is consistent with the experimental observation that silicate growth in zeolite synthesis is slower in a very-high-pH environment.

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 >99.7% accuracy and a substantial reduction in computation costs. Furthermore, the tool includes two learning methods that can infer a global optimal structure or suitable local optimal ones. Specifically, these well-trained models provide the highest accurate double-band average transmission coefficient combined with the lowest number of layers or the thinnest total thickness starting from a reference multilayered structure. Finally, the more sophisticated enhancement method, called the double deep Q-learning network, exhibited the best performance in finding optimal antireflective multilayered structures with the highest double-band average transmission coefficient of about 98.95%.

Enhancing Green Product Generation of Photocatalytic NO Oxidation: A Case of WO3 Nanoplate/g-C3N4 S-Scheme Heterojunction.

Nitric oxide (NO) removal by photocatalytic oxidation over g-C3N4 has achieved more efficient results. However, there is a concern about the high NO-to-NO2 conversion yield of products, which is not suitable for the photocatalytic NO reaction. In this study, we modify g-C3N4 by WO3 nanoplates for the first time for photocatalytic NO oxidation over a WO3/g-C3N4 composite to enhance the green product selectivity under atmospheric conditions. The results indicate that the photocatalytic efficiency for NO removal by the WO3/g-C3N4 composite is drastically improved and achieves 52.5%, which is approximately 2.1 times higher than that of pure g-C3N4. Significantly, the green product (NO3-) selectivity of the WO3/g-C3N4 composite is 8.7 times higher than that of pure g-C3N4, and the selectivity remained high even after five cycles of photocatalytic tests. We also conclude that the enhanced green product selectivity of photocatalytic NO oxidation by the WO3/g-C3N4 composite is due to the separation and acceleration of the photogenerated charges of the WO3/g-C3N4 S-scheme heterojunction.

Photoelectrochemical water oxidation over TiO2 nanotubes modified with MoS2 and g-C3N4.

TiO2 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 MoS2/TNAs and g-C3N4/TNAs, it was found that TNAs modified with MoS2 and g-C3N4 exhibited a current density of, respectively, 210.6 and 139.6 µA·cm-2 at an overpotential of 1.23 V vs RHE, which is 18.2 and 12 times higher than that of pure TNAs under the same conditions. The stability of the MoS2/TNAs heterojunction is higher than that of g-C3N4/TNAs.

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

Potassium hydroxide (KOH) and ammonium sulfide (NH4)2Sx 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. This study provides a potential surface passivation approach to produce high-power AlGaN nanowire LEDs operating in the UV spectrum.

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. After a cell has landed onto the pore, it will stop the fluid flow through this microwell. The remaining fluid and cells will be diverted to the next available microwell. This results in a fast and efficient distribution of single cells in individual microwells. After identification by fluorescence microscopy, the cells of interest are isolated from the microwell by punching the bottom together with the cell. The overall single cell recovery of seeding followed by isolation of the single cell, is >70% with a specificity of 100% as confirmed by the genetic make-up of the isolated cells.

Shedding light on axial stress effect on resonance frequencies of nanocantilevers.

The detection back-action phenomenon has received little attention in physical, chemical, and biological sensors based on nanomechanical systems. We show that this effect is very significant in ultrathin bimetallic cantilevers, in which the laser beam that probes the picometer scale vibration largely modifies the resonant frequencies of the system. The light back-action effect is nonlinear, and some resonant frequencies can even be reduced to a half with laser power intensities of 2 mW. We demonstrate that this effect arises from the stress and strain generated by the laser heating. The experiments are explained by two-dimensional nonlinear elasticity theory and supported by finite element simulations. The found phenomenology is intimately connected to the old unsolved problem about the effect of surface stress on the resonance frequency of singly clamped beams. The results indicate that to achieve the ultimate detection limits with nanomechanical resonators one must consider the uncertainty due to the detection back-action.

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. The nanomechanical arrays provide a double flavor of the adsorbed molecules: the added mass reported by the cantilevers with the Au area at the tip and the nanoscale elasticity reported by the cantilevers with the Au area at the clamp. The devices were applied for DNA detection based on Watson-Crick pairing rules. The proposed design for nanomechanical resonators provides higher specificity for DNA sensing in comparison with conventional single cantilevers. The nanoscale elasticity induced by the DNA hybridization arises from the intermolecular interactions between the adsorbates bound to the cantilever and the surface stress.

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. Device characterization includes a general description of device operation, electrochemical biasing, and sensitivity for sensor applications followed by electrical measurements showing linear i-v characteristics with specific contact resistivity rhoc approximately 4 x 10-4 ohm's cm2 and electrochemical behavior of the oxidized silicon nanowires is described with the site-binding model.