Related papers: CMInject: Python framework for the numerical simul…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
In the present paper, a fluid-particle coupling method is directly derived from the Navier-Stokes equations (NSE) by applying the concept of volume-filtering, yielding a physically consistent methodology to incorporate solid wall boundary…
The investigation of liquid flow at the nanoscale is a key area of applied research with high relevance to Physics, Chemistry and Biology. We introduce a method and a device that allows to spatially resolve liquid flow by integrating an…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Particle-wall interactions play a crucially important role in various applications such as microfluidic devices for cell sorting, particle separation, entire class of hydrodynamic filtration and its derivatives, etc. Yet, accurate…
Particle-based simulations are an essential tool for the study of biochemical systems for scales between molecular/Brownian dynamics and the reaction-diffusion master equation. These simulations utilise proximity-based reaction conditions…
Recent advance in nanotechnology has led to rapid advances in nanofluidics, which has been established as a reliable means for a wide variety of applications, including molecular separation, detection, crystallization and biosynthesis.…
Nanocarriers are nanosized materials commonly used for targeted-oriented delivery of active compounds, including antimicrobials and small-molecular drugs. They equally represent fundamental and engineering challenges since sophisticated…
We implement the level set method for numerical simulation of the motion of a suspended particle convected by the fluid flow in a microchannel. The method automatically cope with the interactions between the particle and the channel walls.…
A simulation of ellipsoidal particles inside a fluid flow is presented and validated from our own lab size experiments where data has been recorded using a camera set-up and post-processing of the pictures. The model is based on Jeffery's…
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…
In this paper, we present a novel approach for fluid dynamic simulations by harnessing the capabilities of Physics-Informed Neural Networks (PINNs) guided by the newly unveiled principle of minimum pressure gradient (PMPG). In a PINN…
The MeMC is an open-source software package for monte-carlo simulation of elastic shells. It is designed as a tool to interpret the force-distance data generated by indentation of biological nano-vesicles by atomic force microscopes. The…
We present a collocated-grid framework for Direct Numerical Simulations of polydisperse particles submerged in a viscous fluid. The fluid-particle forces are coupled with the Immersed Boundary Method (IBM) while the particle-particle forces…
Nanoparticles with different surface morphologies that straddle the interface between two immiscible liquids are studied via molecular dynamics simulations. The methodology employed allows us to compute the interfacial free energy at…
The simulation of fluid flow in real, multiscale porous media remains challenging due to the complexity of nanoscale phenomena and the difficulty of developing upscaling methodologies. In this study, we introduce a multiscale filtration…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
Many interesting phenomena are characterized by the complex interaction of different physical processes, each often best modeled numerically via a specific approach. In this paper, we present the design and implementation of an…
We present IMPACT, a flexible toolchain for nonlinear model predictive control (NMPC) specification with automatic code generation capabilities. The toolchain reduces the engineering complexity of NMPC implementations by providing the user…
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…