Adri C.T. van Duin

Pennsylvania State University | Penn State · Department of Mechanical Engineering

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 thermochemical conditions. This study combines experiments and multi-scale simulations to analyze NP clouds generat...

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 by film‐thickness limitations, which impede polarization reversal under low applied voltage. Wurtzite materials...

We developed an Al/O/H ReaxFF force field to explore chemical reactions on α-Al2O3 surfaces in H2O/H2 gas-phase environments. This force field generates surface energy profiles of A-, C-, R-, and M-planes with various terminations (Al- or O-) and predicts the thermodynamic and kinetic behaviors of hydrolysis on Al-terminated α-Al2O3 (0001), consist...

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 scaling-up 2D materials, integrating them into functional devices remains challenging, particularly in the context of...

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, reliability, and cost. We introduce a method for reactive molecular dynamics simulations using a clean replacement of...

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 cylindrical dielectric barrier discharge (CDBD). We demonstrated the effective manipulation of the plasma chemical pr...

Corrosion of reinforcing steels induced by chloride has long been a focal point of research, yet the atomic behavior and mechanism is not fully understood. In present study, we developed a reactive force field (ReaxFF) incorporating the Fe/Cl system based on Density Functional Theory calculations to elucidate atomic-scale behavior and mechanism und...

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 of solid-oxide electrolysis cells (SOECs), which is directly linked to the more-refined fundamental understandin...

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, such as the divertor and the first wall of the current fusion reactors, as well as many of the laboratory experi...

Carbon fibers (CFs) have received remarkable attention in recent decades because of their excellent mechanical properties, low density, and outstanding chemical/thermal stability. However, due to their high cost, the usage of CFs is still limited to high-end applications. Tremendous efforts have been made to fabricate cost-effective CFs by explorin...

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; however, aberration‐corrected scanning transmission electron microscopy (STEM) offers the advantage of combining a...

Undergraduate research transforms student’s conceptions of themselves as scientists and encourages participation and retention in science, technology, engineering, and mathematics (STEM) fields. Many barriers exist to carrying out scientifically impactful undergraduate research in nanomaterials at primarily undergraduate institutions (PUIs). Here,...

ReaxFF reactive force field bridges the gap between nonreactive molecular simulations and quantum mechanical calculations and has been widely applied during the past two decades. However, its application to earth materials, especially those under high T-P conditions relevant to Earth’s interior, is still limited due to the lack of available paramet...

All-inorganic halide perovskites have received a great deal of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the optoelectronic properties of CsPbI3 and CsPbBr3, perovskites with CsPb(BrxI1–x)3 mixed compositions are...

Mesoporous silica materials (MSMs) are well-suited for biomedical applications due to their unique features, including a large surface area and tunable pore size. To enhance their durability, the small pores in MSMs are filled with carbon precursors and then carbonized to prevent them from interacting with unreacted silicic acid. In this study, we...

We have investigated, using molecular dynamics, the surface chemistry of hydrogen incident on the amorphous and crystalline lithium oxide and lithium hydroxide surfaces upon being slowed down by a collision cascade and retained in the amorphous surface of either Li2O or LiOH. We looked for the bonding of H to the resident structures in the surface...

The increasing demands for energy storage call for improved capacity and cycling stability of modern Li-ion batteries (LIBs). However, the application of the state-of-the-art LIB anode material – graphite is limited as graphite underperforms as a high-rate/high-storage-capacity anode. Alternatively, materials capable of alloying with Li-ions have a...

As iron powder nowadays attracts research attention as a carbon-free, circular energy carrier, molecular dynamics (MD) simulations can be used to better understand the mechanisms of liquid iron oxidation at elevated temperatures. However, prudence must be practiced in the selection of a reactive force field. This work investigates the influence of...

Mesoporous silica materials (MSMs) have unique features like large surface area and tunable pore size, making them suitable for biomedical applications. For longer durability, the small pores in MSMs are kept intact by filling them with carbon precursors, which are carbonized to prevent them from interacting with unreacted silicic acid. In this stu...

Solid oxide electrolyzer cells (SOECs) are a promising H2 generation technology for mitigating climate change. Novel material design and optimization strategies, such as oxygen vacancy chemistries, can enhance SOEC efficiency. In this study, Monte Carlo-ReaxFF and eReaxFF simulations were used to study oxygen vacancies (Ov) and electron migration i...

Correction for ‘Self-limiting stoichiometry in SnSe thin films’ by Jonathan R. Chin et al. , Nanoscale , 2023, 15 , 9973–9984, https://doi.org/10.1039/D3NR00645J.

Intercalation forms heterostructures, and over 25 elements and compounds are intercalated into graphene, but the mechanism for this process is not well understood. Here, the de‐intercalation of 2D Ag and Ga metals sandwiched between bilayer graphene and SiC are followed using photoemission electron microscopy (PEEM) and atomistic‐scale reactive mol...

Glassy carbon (GC) material derived from pyrolyzed furan resin was modeled by using reactive molecular dynamics (MD) simulations. The MD polymerization simulation protocols to cure the furan resin precursor material are validated via comparison of the predicted density and Young’s modulus with experimental values. The MD pyrolysis simulations proto...

We have used a combination of pico-to-nano temporal/spatial scale computational physics and chemistry modeling of plasma–material interfaces in the tokamak fusion plasma edges to unravel the evolving characteristics, not readily accessible by empirical means, of lithium-, oxygen-, and hydrogen-containing materials of plasma-facing components under...

Multilayer ceramic capacitors (MLCC) play a vital role in electronic systems, and their reliability is of critical importance. The ongoing advancement in MLCC manufacturing has improved capacitive volumetric density for both low and high voltage devices; however, concerns about long-term stability under higher fields and temperatures are always a c...

The harmonious transition of society towards carbon-free technologies, from fossil fuel to renewable energy sources only, including transition from combustion engined cars to electrical vehicles, requires efficient and safe energy storage technologies [1-3]. Among the various battery technologies being available today, all-solid-state batteries (AS...

Solid oxide electrolysis cells (SOECs) have received a significant attention due to their high hydrogen (H2) generation efficiency. However, the major scientific challenges such as low faradaic efficiency of SOECs affects the costs per kilogram of H2 and the large-scale adoption of H2 as a fuel. Therefore, it is imperative to address the fundamenta...

To reduce global warming, many countries are shifting to sustainable energy production systems. Solid oxide electrolysis cells (SOECs) are being considered due to their high hydrogen generation efficiency. However, low faradaic efficiency in scaling SOEC technology affects costs and limits large-scale adoption of hydrogen as fuel. This review cover...

Epitaxial growth of two-dimensional transition metal dichalcogenides on sapphire has emerged as a promising route to wafer-scale single-crystal films. Steps on the sapphire act as sites for transition metal dichalcogenide nucleation and can impart a preferred domain orientation, resulting in a substantial reduction in mirror twins. Here we demonstr...

We investigate reactive force field (ReaxFF) prediction of physiochemical and mechanical properties, and stimuli response behavior of a shape‐memory polyurethane (SMPU) rigid segment. We used SMPUs as a platform to link the rigid/hard segment domain crystallinity with properties that can also be experimentally measured. Specifically, we developed m...

Aqueous stability is a critical property for the application of metal-organic framework (MOF) materials in humid conditions. The sampling of the free energy surface for a water reaction is challenging due to a lack of a reactive force field. Here, we developed a ReaxFF force field for simulating the reaction of zeolitic imidazole frameworks (ZIFs)...

Stress graphitization is a unique phenomenon at the carbon nanotube (CNT)-matrix interfaces in CNT/carbon matrix (CNT/C) composites. A lack of fundamental atomistic understanding of its evolution mechanisms and a gap between the theoretical and experimental research have hindered the pursuit of utilizing this phenomenon for producing ultrahigh-perf...

Over the past few years, graphene grown by chemical vapor deposition (CVD) has gained prominence as a template to grow transition metal dichalcogenide (TMD) overlayers. The resulting two-dimensional (2D) TMD/graphene vertical heterostructures are attractive for optoelectronic and energy applications. However, the effects of the microstructural hete...

Recent advancements in the field of two-dimensional (2D) materials have led to the discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale simulation methods have played a key role in these discoveries. In this review, we provide an overview of the recent progress in ReaxFF force field developments and applications in...

The properties of MoS2 can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance of MoS2 for various applications, including catalysis and tribology. To enable investigation of Ni-doped MoS2 with reactive molecular dynamics simulations, we developed a new ReaxFF force field to describe this materia...

Unique functionalities can arise when 2D materials are scaled down near the monolayer limit. However, in 2D materials with strong van der Waals bonds between layers, such as SnSe, maintaining stoichiometry while limiting vertical growth is difficult. Here, we describe how self-limiting stoichiometry can promote the growth of SnSe thin films deposit...

This work uses a computational approach to provide a mechanistic explanation for the experimentally observed destruction of per- and polyfluoroalkyl substances (PFAS) in water due to ultrasound. The PFAS compounds have caused a strong public and regulatory response due to their ubiquitous presence in the environment and toxicity to humans. In this...

Two-dimensional (2D) material research is rapidly evolving to broaden the spectrum of emergent 2D systems. Here, we review recent advances in the theory, synthesis, characterization, device, and quantum physics of 2D materials and their heterostructures. First, we shed insight into modeling of defects and intercalants, focusing on their formation p...

Glassy carbon (GC) materials demonstrate excellent thermal stability and mechanical response with low mass densities, which makes them excellent candidates for use in ablatives and carbon-carbon composites (C/C composites) used in aerospace and hypersonic vehicle structures. Although GC materials have been in development and use for decades, molecu...

The complex structural and chemical changes that occur during polymerization and pyrolysis critically affect material properties but are difficult to characterize in situ. This work presents a novel, experimentally validated methodology for modeling the complete polymerization and pyrolysis processes for phenolic resin using reactive molecular dyna...

Understanding the deformation of energy storage electrodes at a local scale and its correlation to electrochemical performance is crucial for designing effective electrode architectures. In this work, the effect of electrolyte cation and electrode morphology on birnessite (δ-MnO2) deformation during charge storage in aqueous electrolytes was invest...

Sustainable production of acetic acid is a high priority due to its high global manufacturing capacity and numerous applications. Currently, it is predominantly synthesized via carbonylation of methanol, in which both the reactants are fossil-derived. Carbon dioxide transformation into acetic acid is highly desirable to achieve net zero carbon emis...

Electrocatalysis is a catalytic process where the rate of an electrochemical reaction occurring at the electrode-electrolyte interface can be controlled by varying the electrical potential. Electrocatalysis can be applied to generate hydrogen which can be stored for future use in fuel cells for clean electricity. The use of solid oxide in electroca...

Ferroelectric materials such as BaTiO3 show tremendous potential for emerging advances in memory devices, particular neuromorphic type devices. High density of memory can be obtained by stabilising polar domain walls at the nanoscale, regions of discontinuity between the well-defined polarization order parameter, but little is known about what cont...

The need for practical anodes for rechargeable batteries calls for new materials with improved storage capacity and cycling stability compared to the materials of today. Materials capable of alloying with alkali metals have been long viewed as a promising pathway to address this challenge. Meanwhile, severe drawbacks associated with the use of such...

Climate change and its related side effects are generating a demand for innovative ways to enhance desalination performance by adopting cost-effective and energy-efficient membrane materials. Molybdenum disulphide (MoS 2 ), a two-dimensional (2D) material, holds the potential to address the deficiency of the current polymeric reverse osmosis (RO) m...