The search for the lowest-energy structures of binary nanoparticles is very challenging, due the great complexity of their energy landscape. In article 2300268, Daniele Rapetti, Cesare Roncaglia, and Riccardo Ferrando develop a new optimization algorithm in which Monte Carlo walkers run in parallel at different levels with specific tasks, and communicate with each other. Cover art by Ms. Laura Ferrando.

The fundamental principle of Surface Plasmon Resonance (SPR) is the collective oscillation of electrons on the surface of a metal when illuminated with light of a specific wavelength. It offers high sensitivity, real-time monitoring, label-free detection, and the ability to analyze complex biological samples.

New algorithms are presented for the global optimization of metallic nanoparticles and nanoalloys. The two new algorithms are based on the basin-hopping algorithm, and improve previous nanoparticles global optimizations by introducing multiple parallel walkers of the potential energy surface that better explore the energy landscape of nanoparticles.

An adaptive robust control method is proposed for underactuated mechanical systems (UMSs) with uncertainty in this paper. The uncertainty considered in UMSs is characterized as time-varying and bounded. To estimate the boundary information, a novel adaptive law is designed. The simulation validates using a two-wheeled bicycle and compares it to PD control methods. The comparison results show that the adaptive robust control method has better performance.

This paper investigates the flow field of the street canyon under the combined action between the thermal buoyancy force and wind pressure. The different configurations of green roof systems and aspect ratios of buildings are considered to improve the urban island effect and pollutant retention. The result acquires the law of ventilation and pollutant diffusion under green roof system.

The nonlinear roughening dynamics and its facilitated topography in anatase thin film surfaces in the framework of fractal geometry are studied. The significance of fractal parameters is realized from stereometric, Minkowski functionals analysis, and multivariate analysis. The results suggest the possible path for roughening-facilitated surface engineering of anatase thin film's photocatalytic activity via tweaking of its fractal dimension only.

A prediction model of the annealing process is proposed for a semiconductor manufacturing process. The calculation time is shortened by using machine learning instead of technology computer-aided design simulation. The machine learning model is constructed with high accuracy by reflecting complicated interactions of vacancies and interstitial atoms in the model structure.

An advanced comprehensive model is developed and used to simulate the formation of complex hierarchical metamaterials with controllable structure by selective deposition of noble metal nanoparticles. The theoretical examination and experiments verify the novel method.

2D half-metallic materials attract great interest due to their rich novel performances. Three intrinsic half-metallic multiferroic monolayers with ferromagnetic ground states are predicted by DFT calculations. The two-center electronic structure t2g6↑t2g4↓eg1↑ is proposed to explain successfully the origin of magnetic moments. Interestingly, the non-magnetic alkali-metal ions cause important influence on the magnetic coupling between transition ions, and then their half-metallicity.

Numerical methods explore the dynamics of pulsating spots in a forced Two-Side-Fed reactor. Spot patterns can survive large amplitude forcing, and the dynamics are strongly determined by the effect of the tanks and the chemical gradients that localize the patterns.

Aiming at the problem of workpiece position error caused by fixture source error on workpiece surface, an improved simulated annealing algorithm based on dataset domain is adopted to reduce the workpiece position error caused by fixture locator deviation as much as possible. The results show that the feasibility and effectiveness of the proposed method have been verified.

Cluster models of geopolymers are developed in this study utilising the density functional theory calculations. The effect of Si:Al ratio and the extra-framework cation on the stability of the geopolymers is described. Geopolymers that are decorated with calcium ions with Si:Al = 2:1 are found to show the highest stability. The observations are rationalized with the help of the analysis of partial charge distributions in the investigated systems.

“Behavioral posology” is a novel modeling paradigm for finding the healthy limits of behaviors. Based on this paradigm, this work presents a model of a hypothetical digital behavior, influenced by opponent process theory. The model simulates features of addiction such as tolerance, withdrawal, and hedonic allostasis. It also demonstrates how modifying behavioral frequencies may generate a hormetic dose–response relationship.

Herein, molecular dynamics (MD) simulation techniques are used to examine the impact of various ratios on the composition and functionality of chloroprene rubber (CR)/polyurethane (PU) blended systems. Combined with the experimental results, it shows that the CR/PU system has good compatibility and the best mechanical properties at a mass ratio of 8/2.

A parameter optimization strategy of screw conveyer using discrete element method and response surface methodology is proposed to improve asphalt mixture uniformity. The developed model analyzes the impact of parameters on particle uniformity during material separation. Field tests confirm feasibility and identify optimal parameters, resulting in improved asphalt mixture uniformity.

A novel 2D hexagon-free carbon allotrope C_358X is proposed. The highly disordered carbon rings make C_358X have rich Li-ion adsorption active sites, low Li-ion diffusion energy barrier (0.29 eV), low average open circuit voltage (0.31 V), and high theoretical capacity (1116.7 mAh g⁻¹). This work promotes the application of 2D carbon-based anode materials in low-cost Li-ion batteries .

The pressure significance of the Cd_0.75Zn_0.25S alloy for 0–20 GPa is acknowledged using density functional theory (DFT). The ternary alloy exhibits cubic symmetry with the bandgap energy increasing from 2.81 to 3.17 eV as the pressure increases, demonstrating its direct bandgap nature. The variation in optoelectronic parameters confirms the material's efficacy as adevice, particularly if a blue-to-violet light display is desired.

The distribution patterns of Co adatoms can influence the spin polarization, magnetic, and electric properties of graphene. By overlaying 2D metal-organic networks onto graphene, specific distribution patterns of adatoms can be achieved.