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The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…
The imminent impact of immersive technologies in society urges for active research in real-time and interactive physics simulation for virtual worlds to be realistic. In this context, realistic means to be compliant to the laws of physics.…
Kinetic proofreading mechanisms explain the extraordinary accuracy observed in central biological events in terms of the enhanced specificity of substrate selection networks under a nonequilibrium environment. The nonequilibrium steady…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
A wide range of natural and industrial processes involve heat and mass transport in porous media. In some important cases the transported substance may undergo phase change, e.g. from liquid to solid and vice versa in the case of freezing…
Achieving deterministic control over the properties of low-dimensional materials with nanoscale precision is a long-sought goal. Mastering this capability has a transformative impact on the design of multifunctional electrical and optical…
Ionic conductivity is a critical property of solid ionic conductors, directly influencing the performance of energy storage devices such as batteries. However, accurately calculating ionic conductivity or diffusion coefficient remains…
We perform the linear stability analysis for a new model for poromechanical processes with inertia (formulated in mixed form using the solid deformation, fluid pressure, and total pressure) interacting with diffusing and reacting solutes…
Synthesis prediction is a key accelerator for the rapid design of advanced materials. However, determining synthesis variables such as the choice of precursor materials is challenging for inorganic materials because the sequence of…
To realize a chemical diffusion experiment for simple quantitative analysis of one-dimensional diffusion profiles requires the fabrication of a planar and chemically sharp interface between two phases, one serving as the diffusion source…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
Thermodynamics analysis of oxidation-reduction reactions between metal melt and slag (1) provides answers to certain practical issues such as the path of specific chemical reactions, final (equilibrium) phase composition, and the elements…
Using normalizing flows and reweighting, Boltzmann Generators enable equilibrium sampling from a Boltzmann distribution, defined by an energy function and thermodynamic state. In this work, we introduce Thermodynamic Interpolation (TI),…
Generative models have had a profound impact on vision and language, paving the way for a new era of multimodal generative applications. While these successes have inspired researchers to explore using generative models in science and…
Diffusion Policy has shown great performance in robotic manipulation tasks under stochastic perturbations, due to its ability to model multimodal action distributions. Nonetheless, its reliance on a computationally expensive reverse-time…
Machine learning (ML) with in situ diagnostics offers a transformative approach to accelerate, understand, and control thin film synthesis by uncovering relationships between synthesis conditions and material properties. In this study, we…
We investigate Turing instability and pattern formation in two-dimensional domains for two reaction-diffusion models, obtained as diffusive limits of kinetic equations for mixtures of monatomic and polyatomic gases. The first model is of…
Living systems are maintained out-of-equilibrium by external driving forces. At stationarity, they exhibit emergent selection phenomena that break equilibrium symmetries and originate from the expansion of the accessible chemical space due…
Traditional stochastic modeling of reactive systems limits the domain of applicability of the associated path thermodynamics to systems involving a single elementary reaction at the origin of each observed change in composition. An…
There is current interest in developing photoactive materials that deform on illumination and can thus be used for photomechanical actuation. This is attractive since it can be affected at a distance, different frequencies can be used to…