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As we build towards developing interactive systems that can recognize human emotional states and respond to individual needs more intuitively and empathetically in more personalized and context-aware computing time. This is especially…
Aluminum nanoparticles (ANPs) are among the most energy-dense solid fuels, yet the atomic mechanisms governing their transition from passivated particles to explosive reactants remain elusive. This stems from a fundamental computational…
Self-propelling active matter relies on the conversion of energy from the undirected, nanoscopic scale to directed, macroscopic motion. One of the challenges in the design of synthetic active matter lies in the control of dynamic states, or…
We describe software and a language for quasibiological computations. Its theoretical basis is a unified theory of complex (adaptive) systems where all laws are regularities of relations between things or agents, and dynamics is made from…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We introduce Materials Agents for Simulation and Theory in…
Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Complex plasmas are low-temperature plasmas that contain micrometer-size particles in addition to the neutral gas particles and the ions and electrons that make up the plasma. The microparticles interact strongly and display a wealth of…
This paper introduces a new platform to accelerate the modeling of complex aerothermochemical interactions in new turbomachines, turbo-reactors, to decarbonise chemical processes. While previous work has aerothermally demonstrated the…
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently the Hamiltonian equations of motion for a system. While pedagogically very important as the total energy is preserved in these simulations, they…
Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis,…
A common feature of biological self-organization is how active agents communicate with each other or their environment via chemical signaling. Such communications, mediated by self-generated chemical gradients, have consequences for both…
Artificial Intelligence (AI) has the potential to fundamentally change the educational landscape. So far, much of the physics education research relating to AI has focused on lecture-based assessment and the ability of ChatGPT to answer…
A large number of biological systems - from bacteria to sheep - can be described as ensembles of self-propelled agents (active particles) with a complex internal dynamic that controls the agent's behavior: resting, moving slow, moving fast,…
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…
Heterogeneous gas and solid catalyst reactions occur at the atomic level, and understanding and controlling complex catalytic reactions at this level is crucial for the development of improved processes and materials. There are postulations…