Related papers: Simulation of magnetic active polymers for versati…
A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…
We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Langevin molecular dynamics (MD) with a mesoscopic lattice Boltzmann (LB) method for the…
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…
Computational Fluid Dynamics (CFD) simulations are often constrained by the memory-bound nature of sparse matrix-vector operations, which eventually limits performance on modern high-performance computing (HPC) systems. This work introduces…
Atomic Force Microscopy (AFM) has a great potential as a tool to characterize mechanical and morphological properties of living cells; these properties have been shown to correlate with cells' fate and patho-physiological state in view of…
Understanding the biophysical and magnetic interactions of nanoparticles (NPs) with cell mem-branes is critical for developing effective nanocarrier systems for drug delivery applications and targeted nanophysics applications. Recent…
We propose a very simple but realistic enough model which allows to include a large number of molecules in molecular dynamics MD simulations of these bilayers, but nevertheless taking into account molecular charge distributions, flexible…
We report the development of magnetic nanocomposite sheets with superhydrophobic and superoleophilic surfaces generated by laser ablation. Polydimethylsiloxane elastomer freestanding films, loaded homogeneously with 2% wt. carbon coated…
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions…
Computer simulations have long been key to understanding and designing phase-change materials (PCMs) for memory technologies. Machine learning is now increasingly being used to accelerate the modelling of PCMs, and yet it remains…
While most of the studies on molecular machines have been performed in solution, interfacing these supramolecular systems with solid-state nanostructures and materials is very important in view of their utilization in sensing components…
We have designed and fabricated a microfluidic-based platform for sensing mechanical forces generated by cardiac microtissues in a highly-controlled microenvironment. Our fabrication approach combines Direct Laser Writing (DLW) lithography…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
High-density microfluidics is becoming an important experimental platform for studying complex biological systems such as synthetic gene regulatory networks, molecular biocomputating of engineered cells, distributing rapid point-of-care…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
Discrete particle simulation, a combined approach of computational fluid dynamics and discrete methods such as DEM (Discrete Element Method), DSMC (Direct Simulation Monte Carlo), SPH (Smoothed Particle Hydrodynamics), PIC…
Microcapsules with liquid cores encapsulated by thin membranes have many applications in science, medicine and industry. In this paper, we design a suspension of microcapsules which flow and deform like red blood cells (RBCs), as a valuable…
Engineering simple, artificial models of living cells allows synthetic biologists to study cellular functions under well-controlled conditions. Reconstituting multicellular behaviors with synthetic cell-mimics is still a challenge because…
Triply Periodic Minimal Surface (TPMS) structures have emerged as a new class of porous materials with variable geometries and favourable transport properties, making them promising for reactor internals in chemical engineering. However,…
The use of engineered nanoscale magnetic materials in healthcare and biomedical technologies is rapidly growing. Two examples which have recently attracted significant attention are magnetic particle imaging (MPI) for biological monitoring,…