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In this work, we derive particle schemes, based on micro-macro decomposition, for linear kinetic equations in the diffusion limit. Due to the particle approximation of the micro part, a splitting between the transport and the collision part…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic…
Sphere packings are essential to the development of physical models for powders, composite materials, and the atomic structure of the liquid state. There is a strong scientific need to be able to assess the fit of packing models to data,…
Reliable processing of quantum information for developing quantum technologies requires precise control of out-of-equilibrium many-bodysystems. This is a highly challenging task as the fragility of quantum states to external perturbations…
A variety of studies have modeled the physics of material deformation and damage as examples of generalized phase transitions, involving either critical phenomena or spinodal nucleation. Here we study a model for frictional sliding with…
The properties of excited nuclear matter and the quest for a phase transition which is expected to exist in this system are the subject of intensive investigations. High energy nuclear collisions between finite nuclei which lead to matter…
We carried out three-dimensional simulations, with about 1.4 million particles, of phase segregation in a low density binary fluid mixture, described mesoscopically by energy and momentum conserving Boltzmann-Vlasov equations. Using a…
The need for suitable many or infinite fermion correlation functions to describe some low dimensional strongly correlated systems is discussed. This is linked to the need for a correlated basis, in which the ground state may be postive…
Multilevel modeling is increasingly relevant in the context of modelling and simulation since it leads to several potential benefits, such as software reuse and integration, the split of semantically separated levels into sub-models, the…
Melting is omnipresent in nature and technology, with applications ranging from metallurgy, biology, food science, and latent thermal energy storage to oceanography, geophysics, and climate science, and occurring on all scales from…
Structure-based coarse graining of molecular systems offers a systematic route to reproduce the many-body potential of mean force. Unfortunately, common strategies are inherently limited by the molecular mechanics force field employed.…
Conventional phase-field models often drive solid-solid interfaces to coalesce when in close proximity. This feature limits their use for processes like diffusion bonding, where the interfaces might need to remain distinct under certain…
We present the first experimental observations of scale-free behavior in the bubble footprint distribution during the boiling crisis of water, in pool and flow boiling conditions. We formulate a continuum percolation model that elucidates…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
Brownian dynamics simulations of a coarse-grained bead-spring chain model, with Debye-H\"uckel electrostatic interactions between the beads, are used to determine the root-mean-square end-to-end vector, the radius of gyration, and various…
We study the particle-scale dynamics that give rise to bulk flow behaviours of highly concentrated particle-fluid mixtures using discrete element method (DEM) simulations. We utilize boundary conditions of a stress-controlled shear cell and…
Any architecture for practical quantum computing must be scalable. An attractive approach is to create multiple cores, computing regions of fixed size that are well-spaced but interlinked with communication channels. This exploded…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
We describe a complete methodology to bridge the scales between nanoscale Molecular Dynamics and (micrometer) mesoscale Monte Carlo simulations in lipid membranes and vesicles undergoing phase separation, in which curving molecular species…