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In this study, we develop computational models and methodology for accurate multi-component-flow simulation in under-resolved multi-scale porous structures. It is generally impractical to fully resolve the flow in porous structures with…
Many physical systems are governed by ordinary or partial differential equations (see, for example, Chapter ''Differential equations'', ''System of Differential Equations''). Typically the solution of such systems are functions of time or…
This work overviews a new, recent success of phase-field modelling: its application to predicting the evolution of the corrosion front and the associated structural integrity challenges. Despite its important implications for society,…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Many-body systems driven out of equilibrium can exhibit scaling flows of the quantum state. For a sudden quench to resonant interactions between particles we construct a new class of analytical scaling solutions for the time evolved wave…
We study scaling of the ground-state fidelity in neighborhoods of quantum critical points in a model of interacting spinfull fermions - a BCS-like model. Due to the exact diagonalizability of the model, in one and higher dimensions, scaling…
The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…
In this review we deal with open (dissipative and stochastic) quantum systems within the Bohmian mechanics framework which has the advantage to provide a clear picture of quantum phenomena in terms of trajectories, originally in…
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
Quantum collision models allow for the dynamics of open quantum systems to be described by breaking the environment into small segments, typically consisting of non-interacting harmonic oscillators or two-level systems. This work introduces…
The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Quantum thermodynamics is a powerful theoretical tool for assessing the suitability of quantum materials as platforms for novel technologies. In particular, the modeling of quantum cycles allows us to investigate the heat changes and work…
Periodically forced turbulence is used as a test case to evaluate the predictions of two-equation and multiple-scale turbulence models in unsteady flows. The limitations of the two-equation model are shown to originate in the basic…
CO2 capture and storage is an important technology for mitigating climate change. Design of efficient strategies for safe, long-term storage requires the capability to efficiently simulate processes taking place on very different temporal…
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
The phase-field method is used as a basis to develop a strictly mass conserving, yet simple, model for simulation of two-phase flow. The model is aimed to be applied for the study of structure evolution in metallic foams. In this regard,…
Multi-block grids provide the computational efficiency of structured grids and the flexibility for complex geometry. Thus, Multi-block structured grids are widely used for field simulation on complex domains. In this paper we propose a…
Stochastic simulation methods can be applied successfully to model exact spatio-temporally resolved reaction-diffusion systems. However, in many cases, these methods can quickly become extremely computationally intensive with increasing…