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Many objects of nanoscopic dimensions involve fluid-tethered chain interfaces. These systems are of interest for basic science and for several applications, in particular for design of nanodevices for specific purposes. We review recent…
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…
Effective mixing is essential for biochemical reactions. In droplet-based microfluidics, immediate mixing of substances upon contact in the droplet formation stage can greatly enhance the uniformity of chemical reactions. Furthermore, it…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
Ion transport in extremely narrow nanochannels has gained increasing interest in recent years due to its unique physical properties, and the technological advances that allow us to study them. It is tempting to approach this regime with the…
Large-scale microfluidic microsystems with complex three-dimensional (3D) configurations are highly in demand by both fundamental research and industrial application, holding the potentials for fostering a wide range of innovative…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
Disclinations lines play a key role in many physical processes, from the fracture of materials to the formation of the early universe. Achieving versatile control over disclinations is key to developing novel electro-optical devices,…
Nanofluidic systems exploit nanometre-scale confinement in channels and pores to regulate ionic transport, enabling functionalities such as osmotic energy harvesting and neuromorphic ionic memory. Studying such confined transport requires…
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…
An expression of disjoining pressure in a water film, as a function of distance from the surface, is developed from prior experimental findings. The expression is implemented in commercial computational fluid dynamics solver and disjoining…
We present a 3D finite element solver for the nonlinear Poisson-Nernst-Planck (PNP) equations for electrodiffusion, coupled to the Stokes system of fluid dynamics. The model serves as a building block for the simulation of macromolecule…
We present the results of large scale simulations of 4th order nonlinear partial differential equations of dif- fusion type that are typically encountered when modeling dynamics of thin fluid films on substrates. The simulations are based…
The present research proposes a new memory-efficient method using diffusion models to inject turbulent inflow conditions into Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS) for various flow problems. A guided diffusion…
Deciphering the three-dimensional atomic structure of solid-solid interfaces in core-shell nanomaterials is the key to understand their remarkable catalytical, optical and electronic properties. Here, we probe the three-dimensional atomic…
The interaction of a free-electron-laser pulse with a moderate or large size cluster is known to create a quasi-neutral nanoplasma, which then expands on hydrodynamic timescale, i.e., $>1$ ps. To have a better understanding of ion and…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
Nanoscale fabrication and characterisation techniques critically underpin a vast range of fields, including materials science, nanoelectronics and nanobiotechnology. Focused ion beam (FIB) techniques are particularly appealing due to their…
The article considers the simulation of the formation of a multilayer nanocomposite, the combination of elements of which gives rise to the effect of a spin valve. The relevance and importance of the effects in the field of spintronics and…
Until recently, the accepted paradigm was that the Ohmic electrical response of nanochannel-microchannel systems is determined solely by the nanochannel while the effects of the adjacent microchannels are negligible. Two, almost identical,…