Adri C. T. van Duin
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View article: Copper Selenides via Anion Exchange versus Direct Growth – The Role of Diorganyl Diselenides
Copper Selenides via Anion Exchange versus Direct Growth – The Role of Diorganyl Diselenides Open
Anion exchange is a powerful tool for postsynthetic transformation of nanoparticles that can be coupled with other transformations to create nanostructures unachievable by direct growth. Previous work implicated long-chain dialkyl diseleni…
View article: 2D Indium Oxide at the Epitaxial Graphene/SIC Interface: Synthesis, Structure, Properties, and Devices
2D Indium Oxide at the Epitaxial Graphene/SIC Interface: Synthesis, Structure, Properties, and Devices Open
Scaled and high‐quality insulators are crucial for fabricating 2D/3D hybrid vertical electronic devices such as metal‐oxide‐semiconductor (MOS) based Schottky diodes and hot electron transistors, the production of which is constrained by t…
View article: ReaxFF Parameter Set for Boron Clusters and Icosahedral Boron Crystals: Comparison with Density Functional Theory and Machine-Learning Potentials
ReaxFF Parameter Set for Boron Clusters and Icosahedral Boron Crystals: Comparison with Density Functional Theory and Machine-Learning Potentials Open
Icosahedral boron materials, which include regular icosahedra of 12 boron atoms have gained increasing attention due to their potential applications as superhard materials, semiconductors, and energy storage media. However, the synthesis o…
View article: Analyzing the impact of Se concentration during the molecular beam epitaxy deposition of 2D SnSe with atomistic-scale simulations and explainable machine learning
Analyzing the impact of Se concentration during the molecular beam epitaxy deposition of 2D SnSe with atomistic-scale simulations and explainable machine learning Open
Pushing microelectronics to the atomic scale requires developing routes to deposit highly anisotropic 2D semiconductors like SnSe with atomic-layer control, select crystallographic orientations, and broad lateral coverage. In 2D chalcogeni…
View article: Suitability of ReaxFF potential for MD modelling of lithium across low and high temperatures
Suitability of ReaxFF potential for MD modelling of lithium across low and high temperatures Open
Modeling lithium's atomic-scale behavior is critical for its roles in plasma-facing fusion components and lithium-ion batteries, yet it remains challenging across phase regimes. This study benchmarks ReaxFF, 2NN-MEAM, and SNAP potentials f…
View article: Critical nanoparticle formation in iron combustion: single particle experiments with in-situ multi-parameter diagnostics aided by multi-scale simulations
Critical nanoparticle formation in iron combustion: single particle experiments with in-situ multi-parameter diagnostics aided by multi-scale simulations Open
In practical iron combustion systems, the formation of iron oxide nanoparticles (NP) presents challenges such as efficiency penalties and fine dust emissions, necessitating a deeper understanding of the underlying formation mechanisms and …
View article: Tunable Morphologies of Fe‐Embedded Cr‐MOF Derived Catalyst for Efficient CO<sub>2</sub> Hydrogenation
Tunable Morphologies of Fe‐Embedded Cr‐MOF Derived Catalyst for Efficient CO<sub>2</sub> Hydrogenation Open
We report a stable MOF‐derived bimetallic FeCrC x catalyst for heterogeneous catalytic reactions. Using ReaxFF molecular dynamics, we uncover the atomistic pathways that drive the thermal conversion of MIL‐101(Cr) and its Fe‐loaded analogu…
View article: Surface Orientation-Dependent Corrosion Behavior of NiCr Alloys in Molten FLiNaK Salt
Surface Orientation-Dependent Corrosion Behavior of NiCr Alloys in Molten FLiNaK Salt Open
The corrosion behavior of NiCr alloys in molten FLiNaK salt is governed by complex Cr-F chemical interactions, necessitating a fundamental understanding for enhancing alloy performance in harsh environments. However, significant gaps remai…
View article: The Amsterdam Modeling Suite
The Amsterdam Modeling Suite Open
In this paper, we present the Amsterdam Modeling Suite (AMS), a comprehensive software platform designed to support advanced molecular and materials simulations across a wide range of chemical and physical systems. AMS integrates cutting-e…
View article: Epitaxial formation of ultrathin HfO2 on graphene by sequential oxidation
Epitaxial formation of ultrathin HfO2 on graphene by sequential oxidation Open
We demonstrate the formation of epitaxial, ultrathin hafnia (HfO2) on graphene. Monoclinic hafnia (m-HfO2) forms as the end of a series of sequential oxidation reactions. Starting from Hf metal grown epitaxially on graphene, oxidation lead…
View article: Efficient exploration of reaction pathways using reaction databases and active learning
Efficient exploration of reaction pathways using reaction databases and active learning Open
The fast and accurate simulation of chemical reactions is a major goal of computational chemistry. Recently, the pursuit of this goal has been aided by machine learning interatomic potentials (MLIPs), which provide energies and forces at q…
View article: Revisiting Mechanism of Silicon Degradation in Li-Ion Batteries: Effect of Delithiation Examined by Microscopy Combined with ReaxFF
Revisiting Mechanism of Silicon Degradation in Li-Ion Batteries: Effect of Delithiation Examined by Microscopy Combined with ReaxFF Open
For the past decade, silicon (Si) as a material for negative electrodes of Li-ion batteries has been considered among the most promising candidates for replacing commonly used graphite. However, Si-based electrodes suffer from severe degra…
View article: Mapping the structural–mechanical landscape of amorphous carbon with ReaxFF molecular dynamics
Mapping the structural–mechanical landscape of amorphous carbon with ReaxFF molecular dynamics Open
We use ReaxFF molecular dynamics (MD) to investigate the relationship between structural and mechanical properties in bulk and nanostructured amorphous carbon (a-C). The liquid-quench MD method is used to generate isotropic bulk samples wi…
View article: Synergy of Pyridinic‐N and Co Single Atom Sites for Enhanced Oxygen Redox Reactions in High‐Performance Zinc‐Air Batteries
Synergy of Pyridinic‐N and Co Single Atom Sites for Enhanced Oxygen Redox Reactions in High‐Performance Zinc‐Air Batteries Open
Cobalt single‐atom catalysts (SACs) have the potential to act as bi‐functional electrocatalysts for the oxygen‐redox reactions in metal‐air batteries. However, achieving both high performance and stability in these SACs has been challengin…
View article: Methanol-to-hydrocarbon initiation reactions over a zeolite catalyst: reactive molecular dynamics simulations
Methanol-to-hydrocarbon initiation reactions over a zeolite catalyst: reactive molecular dynamics simulations Open
Development of a ReaxFF force field that describes methanol-to-hydrocarbons initiation reactions, and to use this force field to investigate how temperature and humidity affect dynamic features of methanol conversion and zeolite acidity.
View article: Correction: Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations
Correction: Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations Open
Correction for ‘Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations’ by Qian Mao et al. , Nanoscale , 2022, 14 , 6357–6372, https://doi.org/…
View article: Critical nanoparticle formation in iron combustion: single particle experiments with in-situ multi-parameter diagnostics aided by multi-scale simulations
Critical nanoparticle formation in iron combustion: single particle experiments with in-situ multi-parameter diagnostics aided by multi-scale simulations Open
The formation of iron oxide nanoparticles (NPs) presents challenges such as efficiency losses and fine dust emissions in practical iron combustion systems, highlighting the need for deeper understanding of the formation mechanisms and ther…
View article: Molecular adsorbate effects on graphite–silica superlubricity: A ReaxFF investigation
Molecular adsorbate effects on graphite–silica superlubricity: A ReaxFF investigation Open
Graphite has achieved widespread recognition as an effective solid lubricant due to its high functionality across diverse environmental conditions. Although superlubricity or ultra-low friction is readily observed at the graphite basal pla…
View article: EFRC-MUSE: Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials
EFRC-MUSE: Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials Open
Phase interactions and fluid properties in geological and other environments are critical in applications ranging from hydrogen production and geologic storage and recovery, carbon dioxide storage and sequestration, and the sustainable use…
View article: Strain Fluctuations Unlock Ferroelectricity in Wurtzites
Strain Fluctuations Unlock Ferroelectricity in Wurtzites Open
Ferroelectrics are of practical interest for non‐volatile data storage due to their reorientable, crystallographically defined polarization. Yet efforts to integrate conventional ferroelectrics into ultrathin memories have been frustrated …
View article: Direct Heterogeneous Integration of Molybdenum Disulfide via Spin-on Molecular Chemistry
Direct Heterogeneous Integration of Molybdenum Disulfide via Spin-on Molecular Chemistry Open
Two-dimensional (2D) semiconductors, such as molybdenum disulfide (MoS2), are emerging as key materials for next-generation electronics, addressing challenges in the miniaturization of silicon-based technologies. Despite progress in scalin…
View article: Implementing reactivity in molecular dynamics simulations with harmonic force fields
Implementing reactivity in molecular dynamics simulations with harmonic force fields Open
The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials science. Bottlenecks include computational feasibility, reliabi…
View article: Advancing DBD Plasma Chemistry: Insights into Reactive Nitrogen Species such as NO<sub>2</sub>, N<sub>2</sub>O<sub>5</sub>, and N<sub>2</sub>O Optimization and Species Reactivity through Experiments and MD Simulations
Advancing DBD Plasma Chemistry: Insights into Reactive Nitrogen Species such as NO<sub>2</sub>, N<sub>2</sub>O<sub>5</sub>, and N<sub>2</sub>O Optimization and Species Reactivity through Experiments and MD Simulations Open
This study aims to fine-tune the plasma composition with a particular emphasis on reactive nitrogen species (RNS) including nitrogen dioxide (NO2), dinitrogen pentoxide (N2O5), and nitrous oxide (N2O), produced by a self-constructed cylind…
View article: ReaxFF Reactive Force Field for Exploring Electronically Switchable Polarization in Zn<sub>1–<i>x</i></sub>Mg<sub><i>x</i></sub>O Ferroelectric Semiconductors
ReaxFF Reactive Force Field for Exploring Electronically Switchable Polarization in Zn<sub>1–<i>x</i></sub>Mg<sub><i>x</i></sub>O Ferroelectric Semiconductors Open
Cation misfit in traditional ferroelectric crystals offers a new material platform that can drive electronic components toward structural miniaturization and high-density integration, enabling deviation from von-Neumann architectures. Here…
View article: eReaxFF force field development for BaZr0.8Y0.2O3-δ solid oxide electrolysis cells applications
eReaxFF force field development for BaZr0.8Y0.2O3-δ solid oxide electrolysis cells applications Open
The use of solid-oxide materials in electrocatalysis applications, especially in hydrogen-evolution reactions, is promising. However, further improvements are warranted to overcome the fundamental bottlenecks to enhancing the performance o…
View article: Oxidation of tungsten at room temperature irradiated by oxygen plasma
Oxidation of tungsten at room temperature irradiated by oxygen plasma Open
The performance of tungsten as a fusion material depends on its surface properties, which are strongly affected by the interaction with impurities, either already contained in the bulk or coming from the plasma. Plasma-facing components, s…
View article: Erratum: “Improved prediction for failure time of multilayer ceramic capacitors (MLCCs): A physics-based machine learning approach” [APL Mach. Learn. 1, 036107 (2023)]
Erratum: “Improved prediction for failure time of multilayer ceramic capacitors (MLCCs): A physics-based machine learning approach” [APL Mach. Learn. 1, 036107 (2023)] Open
The numerical value for the Eyring model prediction for 375 V at 135 ○ C in Fig. 3, along with the correlated error values in Table III in the original paper, 1 has been corrected due to a miscalculation for this data point. FIG. 3.Compari…
View article: Direct Fabrication of Atomically Defined Pores in MXenes Using Feedback‐Driven STEM
Direct Fabrication of Atomically Defined Pores in MXenes Using Feedback‐Driven STEM Open
Controlled fabrication of nanopores in 2D materials offer the means to create robust membranes needed for ion transport and nanofiltration. Techniques for creating nanopores have relied upon either plasma etching or direct irradiation; how…