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A new and very general technique for simulating solid-fluid suspensions is described; its most important feature is that the computational cost scales linearly with the number of particles. The method combines Newtonian dynamics of the…
It is important to study contact angle of a liquid on a solid surface to understand its wetting properties, capillarity and surface interaction energy. While performing transient molecular dynamics (MD) simulations it requires calculating…
We use classical molecular dynamics simulations to study the dynamics of sodium atoms in amorphous Na$_2$O-4SiO$_2$. We find that the sodium trajectories form a well connected network of pockets and channels. Inside these channels the…
The shallow water system with a bed jump describes a fluid flow over a dam, represented by a simple step function with the Riemann initial data is such that the vacuum is on the right-hand side. The main question is whether the fluid will…
A computational framework is developed to address capillary self-focusing in Step Emulsification. The microfluidic system consists of a single shallow and wide microchannel that merges into a deep reservoir. A continuum approach coupled…
The thermo-mechanical effect in superfluid helium is used to create an initial chemical potential difference, $\Delta \mu_0$, across a solid $^4$He sample. This $\Delta \mu_0$ causes a flow of helium atoms from one reservoir filled with…
The paradigm that the primary amino acid sequence prescribes structure and thus function has for a long time been central to the understanding of protein science. Though the theory is supported by the behaviour of most structured proteins,…
Supercooled liquids and dense colloids exhibit anomalous behaviour known as "spatially heterogeneous dynamics" (SHD), which becomes increasingly pronounced with approach to the glass transition. Recently, SHD has been observed in confined…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
Multi-particle collision dynamics (MPCD) is a mesoscopic simulation method to simulate fluid particle-like flows. MPCD has been widely used to simulate various problems in condensed matter. In this study, hydrostatic behavior of gas in the…
The simulation of evacuation of pedestrians from skyscraper is a situation where the symmetry analysis method and equations of fluid dynamics finds to be very useful. When applied, they strongly reduce the number of free parameters used in…
The influence of periodic and random surface textures on the flow structure and effective slip length in Newtonian fluids is investigated by molecular dynamics (MD) simulations. We consider a situation where the typical pattern size is…
We introduce a method for manipulating objects in three-dimensional space using controlled fluid streams. To achieve this, we train a neural network controller in a differentiable simulation and evaluate it in a simulated environment…
Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method…
Grid based fluid simulation methods are not able to monolithically capture complex non-linear dynamics like the rupture of a dynamic liquid bridge between freely colliding solids, an exemplary scenario of capillary forces competing with…
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time…
The swimming trajectories of self-propelled organisms or synthetic devices in a viscous fluid can be altered by hydrodynamic interactions with nearby boundaries. We explore a multipole description of swimming bodies and provide a general…
Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…
Microorganisms are able to overcome the thermal randomness of their surroundings by harvesting energy to navigate in viscous fluid environments. In a similar manner, synthetic colloidal microswimmers are capable of mimicking complex…
A mechanism for self propulsion of deformable vesicle has been proposed, vesicle moves by sensing the self-generated chemical gradient. Like many molecular motors they suffer strong perturbations from the environment in which they move as a…