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Free, publicly-accessible full text available October 1, 2025
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Free, publicly-accessible full text available April 12, 2025
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The molten sand that is a mixture of calcia, magnesia, alumina and silicate, known as CMAS, is characterized by its high viscosity, density and surface tension. The unique properties of CMAS make it a challenging material to deal with in high-temperature applications, requiring innovative solutions and materials to prevent its buildup and damage to critical equipment. Here, we use multiphase many-body dissipative particle dynamics simulations to study the wetting dynamics of highly viscous molten CMAS droplets. The simulations are performed in three dimensions, with varying initial droplet sizes and equilibrium contact angles. We propose a parametric ordinary differential equation (ODE) that captures the spreading radius behaviour of the CMAS droplets. The ODE parameters are then identified based on the physics-informed neural network (PINN) framework. Subsequently, the closed-form dependency of parameter values found by the PINN on the initial radii and contact angles are given using symbolic regression. Finally, we employ Bayesian PINNs (B-PINNs) to assess and quantify the uncertainty associated with the discovered parameters. In brief, this study provides insight into spreading dynamics of CMAS droplets by fusing simple parametric ODE modelling and state-of-the-art machine-learning techniques.
Free, publicly-accessible full text available April 25, 2025 -
Abstract Quantifying the temperature sensitivity of methane (CH4) production is crucial for predicting how wetland ecosystems will respond to climate warming. Typically, the temperature sensitivity (often quantified as a Q10value) is derived from laboratory incubation studies and then used in biogeochemical models. However, studies report wide variation in incubation-inferred Q10values, with a large portion of this variation remaining unexplained. Here we applied observations in a thawing permafrost peatland (Stordalen Mire) and a well-tested process-rich model (
ecosys ) to interpret incubation observations and investigate controls on inferred CH4production temperature sensitivity. We developed a field-storage-incubation modeling approach to mimic the full incubation sequence, including field sampling at a particular time in the growing season, refrigerated storage, and laboratory incubation, followed by model evaluation. We found that CH4production rates during incubation are regulated by substrate availability and active microbial biomass of key microbial functional groups, which are affected by soil storage duration and temperature. Seasonal variation in substrate availability and active microbial biomass of key microbial functional groups led to strong time-of-sampling impacts on CH4production. CH4production is higher with less perturbation post-sampling, i.e. shorter storage duration and lower storage temperature. We found a wide range of inferred Q10values (1.2–3.5), which we attribute to incubation temperatures, incubation duration, storage duration, and sampling time. We also show that Q10values of CH4production are controlled by interacting biological, biochemical, and physical processes, which cause the inferred Q10values to differ substantially from those of the component processes. Terrestrial ecosystem models that use a constant Q10value to represent temperature responses may therefore predict biased soil carbon cycling under future climate scenarios. -
Additive manufacturing has been recognized as an industrial technological revolution for manufacturing, which allows fabrication of materials with complex three-dimensional (3D) structures directly from computer-aided design models. Using two or more constituent materials with different physical and mechanical properties, it becomes possible to construct interpenetrating phase composites (IPCs) with 3D interconnected structures to provide superior mechanical properties as compared to the conventional reinforced composites with discrete particles or fibers. The mechanical properties of IPCs, especially response to dynamic loading, highly depend on their 3D structures. In general, for each specified structural design, it could take hours or days to perform either finite element analysis (FEA) or experiments to test the mechanical response of IPCs to a given dynamic load. To accelerate the physics-based prediction of mechanical properties of IPCs for various structural designs, we employ a deep neural operator (DNO) to learn the transient response of IPCs under dynamic loading as surrogate of physics-based FEA models. We consider a 3D IPC beam formed by two metals with a ratio of Young’s modulus of 2.7, wherein random blocks of constituent materials are used to demonstrate the generality and robustness of the DNO model. To obtain FEA results of IPC properties, 5000 random time-dependent strain loads generated by a Gaussian process kennel are applied to the 3D IPC beam, and the reaction forces and stress fields inside the IPC beam under various loading are collected. Subsequently, the DNO model is trained using an incremental learning method with sequence-to-sequence training implemented in JAX, leading to a 100X speedup compared to widely used vanilla deep operator network models. After an offline training, the DNO model can act as surrogate of physics-based FEA to predict the transient mechanical response in terms of reaction force and stress distribution of the IPCs to various strain loads in one second at an accuracy of 98%. Also, the learned operator is able to provide extended prediction of the IPC beam subject to longer random strain loads at a reasonably well accuracy. Such superfast and accurate prediction of mechanical properties of IPCs could significantly accelerate the IPC structural design and related composite designs for desired mechanical properties.more » « less
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Electrolyte solutions play an important role in energy storage devices, whose performance relies heavily on the electrokinetic processes at sub-micron scales. Although fluctuations and stochastic features become more critical at small scales, the long-range Coulomb interactions pose a particular challenge for both theoretical analysis and simulation of fluid systems with fluctuating hydrodynamic and electrostatic interactions. Here, we present a theoretical framework based on the Landau–Lifshitz theory to derive closed-form expressions for fluctuation correlations in electrolyte solutions, indicating significantly different decorrelation processes of ionic concentration fluctuations from hydrodynamic fluctuations, which provides insights for understanding transport phenomena of coupled fluctuating hydrodynamics and electrokinetics. Furthermore, we simulate fluctuating electrokinetic systems using both molecular dynamics (MD) with explicit ions and mesoscopic charged dissipative particle dynamics (cDPD) with semi-implicit ions, from which we identify that the spatial probability density functions of local charge density follow a gamma distribution at sub-nanometre scale (i.e. $0.3\,{\rm nm}$ ) and converge to a Gaussian distribution above nanometre scales (i.e. $1.55\,{\rm nm}$ ), indicating the existence of a lower limit of length scale for mesoscale models using Gaussian fluctuations. The temporal correlation functions of both hydrodynamic and electrokinetic fluctuations are computed from all-atom MD and mesoscale cDPD simulations, showing good agreement with the theoretical predictions based on the linearized fluctuating hydrodynamics theory.more » « less