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Laser machining is a highly flexible non-contact manufacturing technique that has been employed widely across academia and industry. Due to nonlinear interactions between light and matter, simulation methods are extremely crucial, as they…
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Large language models (LLMs) achieve strong performance but remain costly to deploy in resource-constrained settings. Training small language models (SLMs) from scratch is computationally expensive, while conventional knowledge distillation…
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Nowadays refinery optimization utilizes sheer amounts of data, which can be handled with modern Linear Programming (LP) software, but the interpreting and applying the results remains challenging. Large petrochemical companies use massive…
Liquid marbles refer to liquid droplets that are covered with a layer of non-wetting particles. They are observed in nature and have practical significance. However, a generalized framework for analyzing liquid marbles as they inflate or…
We performed all-atom molecular dynamics simulations studying the partition of ions and the ionic current through the bacterial porin OmpF and two selected mutants. The study is motivated by new interesting experimental findings concerning…
Effects of heterogeneity of mineral distribution and reaction rate on the rock dissolution process are investigated using a pore-scale reactive transport model based on the lattice Boltzmann method. Coupled fluid flow, species transport,…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…
Machine learning methods are being explored in many areas of science, with the aim of finding solution to problems that evade traditional scientific approaches due to their complexity. In general, an order parameter capable of identifying…
Solid and liquid sodium combustion with liquid water occurs through a thin gas layer where exothermic reactions happen with sodium and water vapors. It thus involves multiple interfaces separating liquid and gas in the presence of surface…
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To find the origin of the diffusion channels observed in sodium-silicate glasses, we have performed classical molecular dynamics simulations of Na$_2$O--4SiO$_2$ during which the mass of the Si and O atoms has been multiplied by a tuning…
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…
Ordinary differential equations (ODEs) are fundamental tools for modeling complex dynamic systems across scientific disciplines. However, parameter estimation in ODE models is challenging due to the multimodal nature of the likelihood…
An oxidation process is simulated for a bundle of metal tubes in a cross-flow. A fluid flow is governed by the incompressible Navier-Stokes equations. To describe the transport of oxygen, the corresponding convection-diffusion equation is…
Although 3D IC technology can provide very high integration density, they suffer from having hotspots that may reach thousands of degrees. To manage this heat, it is necessary to study the dynamics of cooling and thermal behavior of the…