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Accurate prediction of temperature evolution is essential for understanding thermomechanical behavior in friction stir welding. In this study, molecular dynamics simulations were performed using LAMMPS to model aluminum friction stir…
Simulation of reasonable timescales for any long physical process using molecular dynamics (MD) is a major challenge in computational physics. In this study, we have implemented an approach based on multi-fidelity physics informed neural…
Acid mine drainage (AMD) is one of the common environmental problems in the coal mining industry that was formed by the oxidation of sulfide minerals in the overburden or waste rock. The prediction of acid generation through AMD is…
Based on a mesoscopic theory we investigate the non-equilibrium dynamics of a sheared nematic liquid, with the control parameter being the shear stress $\sigma_{\mathrm{xy}}$ (rather than the usual shear rate, $\dot\gamma$). To this end we…
Using extensive non-equilibrium molecular dynamics simulations, we investigate a glassforming binary Lennard-Jones mixture under shear. Both supercooled liquids and glasses are considered. Our focus is on the characterization of…
The asymmetries that arise when a mixing layer involves two miscible fluids of differing densities are investigated using incompressible (low-speed) direct numerical simulations. The simulations are performed in the temporal configuration…
Computational fluid dynamics (CFD) is a valuable tool for personalised, non-invasive evaluation of hemodynamics in arteries, but its complexity and time-consuming nature prohibit large-scale use in practice. Recently, the use of deep…
Understanding thermal stress evolution in metal additive manufacturing (AM) is crucial for producing high-quality components. Recent advancements in machine learning (ML) have shown great potential for modeling complex multiphysics problems…
The shear rate dependence of the slip length in thin polymer films confined between atomically flat surfaces is investigated by molecular dynamics simulations. The polymer melt is described by the bead-spring model of linear flexible…
The plasticity of amorphous solids undergoing shear is characterized by quasi-localized rearrangements of particles. While many models of plasticity exist, the precise relationship between plastic dynamics and the structure of a particle's…
In this contribution, we compute the $^1$H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information from Coupled Cluster Molecular Dynamics (CCMD) trajectories…
We investigate the dynamics of microcapsules in linear shear flow within a reduced model with two degrees of freedom. In previous work for steady shear flow, the dynamic phases of this model, i.e. swinging, tumbling and intermittent…
This is the second part to our companion paper. The novel method to quantify artificial dissipation proposed in Part 1 is further applied in turbulent channel flow at $\mathrm{Re_\tau}=180$ using various subgrid-scale models, with an…
Complex fluids exhibit structure on a wide range of length and time scales, and hierarchical approaches are necessary to investigate all facets of their often unusual properties. The study of idealized coarse-grained models at different…
For high-fidelity predictions of turbulent flows in complex practical engineering problems, the Wall-Modeled (WM) Large-Eddy Simulation (LES) has aroused great interest. In the present study, we prove that the conventional Wall-Stress…
Computational Fluid Dynamics (CFD) is a major sub-field of engineering. Corresponding flow simulations are typically characterized by heavy computational resource requirements. Often, very fine and complex meshes are required to resolve…
We introduce a wall model (WM) for large-eddy simulation (LES) applicable to rough surfaces with Gaussian and non-Gaussian distributions for both transitionally and fully rough regimes. The model is applicable to arbitrary complex…
A machine-learned (ML) model is developed to enhance the accuracy of turbulence transport equations of Reynolds Averaged Navier Stokes (RANS) solver and applied for periodic hill test case, which involves complex flow regimes, such as…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
We propose a stochastic optimization method for minimizing loss functions, expressed as an expected value, that adaptively controls the batch size used in the computation of gradient approximations and the step size used to move along such…