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

22 items
Open Access Review Article

Leveraging machine learning in porous media

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

Graphical abstract: Leveraging machine learning in porous media
Paper

Boosted Li2CO3 reversible conversion utilizing Cu-doped TiB MBene/graphene for Li–CO2 batteries

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.

Graphical abstract: Boosted Li2CO3 reversible conversion utilizing Cu-doped TiB MBene/graphene for Li–CO2 batteries
Paper

Enhancement of hole capture and water dissociation on rutile TiO2(110) by intermolecular hydrogen bonding: time-domain ab initio study

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

Graphical abstract: Enhancement of hole capture and water dissociation on rutile TiO2(110) by intermolecular hydrogen bonding: time-domain ab initio study
Open Access Paper

Formation of intrinsic point defects in AlN: a study of donor and acceptor characteristics using hybrid QM/MM techniques

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.

Graphical abstract: Formation of intrinsic point defects in AlN: a study of donor and acceptor characteristics using hybrid QM/MM techniques
Paper

Insights into hydroelectric nanogenerators: numerical simulation and experimental verification

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.

Graphical abstract: Insights into hydroelectric nanogenerators: numerical simulation and experimental verification
Paper

Insights into the interface reaction between electrolyte and Li2MnO3 from ab initio molecular dynamics simulations

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

Graphical abstract: Insights into the interface reaction between electrolyte and Li2MnO3 from ab initio molecular dynamics simulations
Paper

Overcoming the limitations of atomic-scale simulations on semiconductor catalysis with changing Fermi level and surface treatment

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

Graphical abstract: Overcoming the limitations of atomic-scale simulations on semiconductor catalysis with changing Fermi level and surface treatment
Open Access Paper

Elucidating the particle size-dependent guest-induced structural transition of flexible metal–organic frameworks by exploring cooperative nature

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.

Graphical abstract: Elucidating the particle size-dependent guest-induced structural transition of flexible metal–organic frameworks by exploring cooperative nature
Open Access Paper

Ultralow thermal conductivity in defect pyrochlores: balancing mass fluctuation scattering and rattling modes

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.

Graphical abstract: Ultralow thermal conductivity in defect pyrochlores: balancing mass fluctuation scattering and rattling modes
Paper

Two-dimensional Janus antimony chalcohalides for efficient energy conversion applications

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

Graphical abstract: Two-dimensional Janus antimony chalcohalides for efficient energy conversion applications
Paper

Metal-modified C3N1 monolayer sensors for battery instability monitoring

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

Graphical abstract: Metal-modified C3N1 monolayer sensors for battery instability monitoring
Open Access Paper

Origin of sputter damage during transparent conductive oxide deposition for semitransparent perovskite solar cells

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.

Graphical abstract: Origin of sputter damage during transparent conductive oxide deposition for semitransparent perovskite solar cells
Paper

Low-coordinated Co–Mn diatomic sites derived from metal–organic framework nanorods promote electrocatalytic CO2 reduction

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.

Graphical abstract: Low-coordinated Co–Mn diatomic sites derived from metal–organic framework nanorods promote electrocatalytic CO2 reduction
Open Access Paper

Accurate description of ion migration in solid-state ion conductors from machine-learning molecular dynamics

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.

Graphical abstract: Accurate description of ion migration in solid-state ion conductors from machine-learning molecular dynamics
Open Access Paper

Effects of sulfate modification of stoichiometric and lithium-rich LiNiO2 cathode materials

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

Graphical abstract: Effects of sulfate modification of stoichiometric and lithium-rich LiNiO2 cathode materials
Paper

Interfacial polymerization of PEDOT sheath on V2O5 nanowires for stable aqueous zinc ion storage

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.

Graphical abstract: Interfacial polymerization of PEDOT sheath on V2O5 nanowires for stable aqueous zinc ion storage
From the themed collection: Journal of Materials Chemistry A HOT Papers
Open Access Paper

Tuning the electrostatic energy landscape within the pores of covalent organic frameworks: post-synthetic modification reactions and structural imperfections

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.

Graphical abstract: Tuning the electrostatic energy landscape within the pores of covalent organic frameworks: post-synthetic modification reactions and structural imperfections
Open Access Paper

Initial SEI formation in LiBOB-, LiDFOB- and LiBF4-containing PEO electrolytes

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.

Graphical abstract: Initial SEI formation in LiBOB-, LiDFOB- and LiBF4-containing PEO electrolytes
Paper

Insights into the plasmonic “hot spots” and efficient hot electron injection induced by Ag nanoparticles in a covalent organic framework for photocatalytic H2 evolution

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.

Graphical abstract: Insights into the plasmonic “hot spots” and efficient hot electron injection induced by Ag nanoparticles in a covalent organic framework for photocatalytic H2 evolution
Paper

Modulation of intermolecular interactions in hole transporting materials for improvement of perovskite solar cell efficiency: a strategy of trifluoromethoxy isomerization

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.

Graphical abstract: Modulation of intermolecular interactions in hole transporting materials for improvement of perovskite solar cell efficiency: a strategy of trifluoromethoxy isomerization
Open Access Paper

Alcohol-based adsorption heat pumps using hydrophobic metal–organic frameworks

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.

Graphical abstract: Alcohol-based adsorption heat pumps using hydrophobic metal–organic frameworks
Paper

Two-dimensional trilayer heterostructures with cascade dual Z-schemes to achieve efficient hydrogen evolution reaction

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%.

Graphical abstract: Two-dimensional trilayer heterostructures with cascade dual Z-schemes to achieve efficient hydrogen evolution reaction
22 items

About this collection

In the past, simulations have often played a groundbreaking role in predicting properties that, years or even decades later, were confirmed through empirical research. With advancements in simulation methods and the increasing efficiency and affordability of in silico calculations, we are now able to predict optimal structures for specific applications that cannot yet be synthesized, or forecast phase transitions that we know occur, but have not yet been empirically observed. If, with the limited tools of the past, we successfully predicted behaviors now easily confirmed through experimentation, what new revelations might the future of simulation bring?

This collection, selected by Scientific Editor Professor Sofia Calero, features articles published in Journal of Materials Chemistry A.

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