Iridium-based electrocatalysts are the most promising candidates for acidic oxygen evolution reaction (OER). Considering their high cost and scarcity, it is imperative to maximize atom utilization enhance intrinsic activity of iridium. In this work, IrOx sub-2 nm clusters stabilized on TiO2 supports via metal support interaction (MSI) induced by vacancy defects in TiO2. The strength MSI readily tuned type vacancies: vacancies (VO-TiO2) induce adsorbed with relatively weak strength, while...

Ab initio molecular dynamics (AIMD) is an established method for revealing the reactive of complex systems. However, high computational cost AIMD restricts explorable length and time scales. Here, we develop a fundamentally different approach using simulations powered by neural network potential to investigate reaction networks. This trained via workflow combining interactive in virtual reality accelerate sampling rare processes. A panoramic visualization networks decomposition novel...

Different ML models are used to map the enthalpy of formation from molecular structure, and impact different feature representation methods on results is explored. Among them, GNN achieve impressive results.

NNP models covering three typical C/H/N/O element HEMs were developed to capture the mechanical and decomposition properties of RDX, HMX CL-20. The trajectory is mainly divided into two stages: pyrolysis oxidation.

A neural network potential (NNP) is developed to investigate the decomposition mechanism of RDX, AP, and their composites.

This study employed the reactive force field molecular dynamics to capture atomic-level heat and mass transfer reaction processes of an aluminum nanoparticle (ANP) oxidizing in a high temperature pressure oxygen atmosphere, revealing detailed mechanisms for oxidation ANPs. Temporal variations temperature, density, mean square displacement, atom consumption rate, release rate ANPs have been systematically examined. In addition, effects environment on ANP were also evaluated. The results show...

The decomposition network of ammonium perchlorate (AP) is essential for combustion performance and safety solid propellants, while the detailed reaction pathway during thermolysis far from clear due to ultrafast complex reactions involved. Herein, we present direct atomic simulations AP thermal propose a fill missing piece in kinetic models by using neural model derived ab initio calculations. proton transfer dominant channel (NH4 + ClO4 → NH3 HClO4), which also observed previous mass...

A neural network potential (NNP) is proposed to examine the size-dependent melting behaviors of boron nanoparticles. The simulation results indicate that mode particles follows liquid nucleation and growth theory.

Al–Li alloys are feasible and promising additives in advanced energy propellant systems due to the significantly enhanced heat release increased specific impulse. The thermal properties of directly determine manufacturing, storage safety, ignition delay propellants. In this study, a neural network potential (NNP) is developed investigate behaviors from an atomistic perspective. novel NNP demonstrates excellent predictive ability for energy, atomic force, mechanical behaviors, phonon...

A lack of clarity in the reaction mechanism aluminum nanoparticle (ANP) severely restricts its effective applications. By describing physicochemical evolution ANP burning typical oxidizers (CO2, H2O, and O2) at nanoscale, three principal modes including physical adsorption, chemical reactive diffusion were captured during reaction. Initially, oxidizer molecules are physically chemically adsorbed on surface until ignition which heat plays a more important role contrast to transfer....

A large number of PAH molecules is collected from recent literature. The HOMO-LUMO gap value PAHs was computed at the level B3LYP/6-311+G (d,p). values lie in range 0.64–6.59 eV. It found that all exhibit a size dependency to some extent. However, may show big variation even same due complexity molecular structure. All are further classified into seven groups according features structures, including types functional and planarity. impact groups, –OH, –CHO, –COOH, =O, –O– –C n H m on bandgap...

This work presents an immersive molecular simulation tool (Manta) based on virtual reality technology, which enables students to explore "real" structures and chemical reactions on-the-fly. Manta can as a classroom even playground for chemistry education, where learn the progress of identify key impacting factors by interacting with structures. We conducted class experiments 16 undergraduate 18 graduate hydrogen combustion illustrate educational performance Manta. Three tasks are designed...

A neural network potential (NNP) is developed to investigate the complex reaction dynamics of 1,3,5-trinitro-1,3,5-triazine (RDX) thermal decomposition.

AP combustion is critical in the propulsion as its great ability to act oxidizers solid propellants. However, reaction kinetics of remains under debate owing complex decomposition mechanism phase. In this study, resolved by decoupling process into two sub-processes: solid-phase pyrolysis and gas-phase oxidation, which recently proposed EM-HyChem approach. approach, key products mechanisms are identified through molecular dynamics simulations. The chemical neural network model then employed...

ABSTRACT Polytetrafluoroethylene (PTFE) is widely used in fields such as propellants and flame retardants. However, this still a vacancy of detailed kinetic mechanisms to describe the complete decomposition PTFE gas phase. The current work addresses issue by conducting ab initio calculations for key reactions involved pyrolysis system. potential energy surfaces (PESs) unimolecular bimolecular are determined at DLPNO‐CCSD(T)/cc‐pVTZ//B3LYP‐D3/6–31++G(d,p) level. Rate constants branching...

The interfacial control method is a promising strategy for regulating energy output and enhancing the combustion performance of solid propellants. This assembly technique enables direct contact between metal fuels oxidizers, forming micro-units encapsulated in binder (e.g., Al@AP (Aluminum@ammonium perchlorate) AP@Al structures), thereby reducing heat mass transfer distance them. study conducted series molecular dynamics simulations to investigate behavior two typical micro-unit structures,...