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Active learning (AL) has emerged as a powerful paradigm for accelerating materials discovery by iteratively steering experiments toward promising candidates, reducing the number of costly synthesis-and-characterization cycles needed to…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
Predictive simulations and experimental design involving extreme aero-chemo-thermo-mechanical regimes require high-fidelity material representation across diverse physical states. However, data for metals, polymers, and propellants,…
We describe a general phase-field model for hyperelastic multiphase materials. The model features an elastic energy functional that depends on the phase-field variable and a surface energy term that depends in turn on the elastic…
Although polymerization and curing reactions govern the performance of advanced materials, their simulation remains challenging owing to the need for accurate, transferable potentials and rarity of chemical events. Conventional reactive…
Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here,…
High-throughput computational screening (HTCS) of gas adsorption in metal-organic frameworks (MOFs) typically relies on classical generic force fields such as the Universal Force Field (UFF), which are efficient but often fail to capture…
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high…
Interfaces between materials play a crucial role in the performance of most devices. However, predicting the structure of a material interface is computationally demanding due to the vast configuration space, which requires evaluating an…
We consider single-phase flow with solute transport where ions in the fluid can precipitate and form a mineral, and where the mineral can dissolve and release solute into the fluid. Such a setting includes an evolving interface between…
A hybrid sharp-interface immersed-boundary/front-tracking (IB/FT) method is developed for interface-resolved simulation of evaporating droplets in incompressible multiphase flows. A one-field formulation is used to solve the flow, species…
The finite element simulation of dynamic wetting phenomena, requiring the computation of flow in a domain confined by intersecting a liquid-fluid free surface and a liquid-solid interface, with the three-phase contact line moving across the…
Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing machine-learned interatomic potentials requires high-quality…
Advancements in lithium battery technology heavily rely on the design and engineering of electrolytes. However, current schemes for molecular design and recipe optimization of electrolytes lack an effective computational-experimental closed…
In traditional phase-field modeling of multiphase materials, a significant challenge arises from the non-local nature of fracture energy regularization, where interfacial toughness is inherently coupled with the properties of the…
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the last few decades due to the continuous development of surface-specific spectroscopies, such as vibrational…
Objectives. This study develops and validates a vacuum-based alpha irradiation platform to support preclinical radiobiology. We aim to demonstrate precise, independent control over incident energy, fluence rate, and spatiotemporal patterns,…
Infrared and visible image fusion (IVIF) integrates complementary modalities to enhance scene perception. Current methods predominantly focus on optimizing handcrafted losses and objective metrics, often resulting in fusion outcomes that do…
Electrolyte design plays an important role in the development of lithium-ion batteries and sodium-ion batteries. Battery electrolytes feature a large design space composed of different solvents, additives, and salts, which is difficult to…
The reconfiguration of soft, deformable particles upon adsorption at the interface between two fluids underpins many aspects of their dynamics and interactions, ultimately controlling the macroscopic properties of particle monolayers of…