Themed collection Today's Simulations: Pioneering the Experiments of Tomorrow

Evaluating the advantages and limitations of applying machine learning for prediction and optimization in porous media, with applications in energy, environment, and subsurface studies.

A new groundbreaking method for efficient optimization of doping concentration and cocatalyst materials for Fermi level engineering of wide band gap semiconductors.

By tuning the electronic structures through doping and strain engineering, we achieved a superior Cu doped TiB/graphene catalyst with boosted bifunctional activity for Li₂CO₃ reversible conversion.

Enhanced intermolecular hydrogen bonds accelerate photogenerated hole capture and water dissociation.

The wide-gap material aluminium nitride (AlN) is gaining increasing attention for its applications in optoelectronics, energy, and quantum computing, making the investigation of its defect properties crucial for effective use in these fields.

Good simulation! The simulation of the output electrical performance of hydroelectric nanogenerators is coupled with the electrostatic and dynamic electrical processes to match the experimental results.

For Li₂MnO₃, electrolyte molecules on surfaces such as (010) and (131) are very active, leading to an almost spontaneous decomposition reaction.

Flexible metal–organic frameworks (MOFs) show S-shaped adsorption isotherms due to their structural transition. This behavior changes depending on their particle size. This paper elucidates the size effect using a multi-scale simulation model.

Progressive replacement of non-framework K⁺ cations with Cs⁺ cations in defect pyrochlores leads to reductions in thermal conductivity, the extent of which reflects a balance between the effects of mass fluctuation and rattling vibrations.

Specific functionalities at the nanoscale can emerge from the broken inversion symmetry in two-dimensional (2D) Janus monolayers.

High-performance sensors achieved highly selective monitoring of toxic gases produced after the battery becomes unstable.

The origin of sputter damage during transparent conductive oxide deposition is ion bombardment rather than plasma radiation. Ion bombardment increased recombination, whereas plasma radiation reduced recombination.

The diatomic L-Co₁Mn₁-NC catalyst, featuring low-coordinated Co/Mn centers on nanorod-shaped carbon, boosts CO₂-to-CO conversion. Its unique microenvironment enhances d–d interaction and charge delocalization, facilitating CO desorption in the CO₂RR.

Machine-learning molecular dynamics provides predictions of structural and anharmonic vibrational properties of solid-state ionic conductors with ab initio accuracy. This opens a path towards rapid design of novel battery materials.

Polyanion modification represents an alternative low-cost strategy to improve the performance of lithium nickel oxide cathode materials.

Interfacial polymerization of 3,4-ethylenedioxythiophene (EDOT) on V₂O₅ nanowires generates the V₂O₅@PEDOT core-sheath structure, which enhances conductivity, suppresses electrode dissolution, and stabilizes V₂O₅ nanowires for zinc ion storage.

Polar substituents decorating the pore walls of covalent organic frameworks can be used to control the electrostatic potential within the pores and to tune the alignment of the electronic states in guest molecules and the COF scaffold.

A limiting factor for solid polymer electrolyte (SPE)-based Li-batteries is the functionality of the electrolyte decomposition layer that is formed at the Li metal anode during battery operation.

The introduction of Ag NPs onto TpPa-1-COF using the FDTD method leads to enhancements in interfacial electric field intensity distribution and the “hot spot” region, thereby boosting photocatalytic H₂ evolution efficiency.

A trifluoromethoxy isomerization strategy to modulate intermolecular interactions is proposed to balance the intermolecular interactions of hole transport materials and their interface interactions with perovskites.

Alcohol adsorption using hydrophobic MOFs is a promising strategy for heating and cooling applications. Finding optimal conditions for each adsorbent-working fluid pair is key to maximize the performance of the devices.

Electronic properties and diabatic molecular dynamics simulations reveal that the maximum solar-to-hydrogen efficiency of photocatalytic cascade dual Z-schemes with Bi(InAs₃)/HfSeTe/ZrSe₂ heterostructures can reach 41.04%.