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Quantum phenomena are relevant to the transport of light atoms and molecules through nanoporous two-dimensional (2D) membranes. Indeed, confinement provided by (sub-)nanometer pores enhances quantum effects such as tunneling and zero point…
Nanoparticle (NP)-based applications are becoming increasingly important in the biomedical field. However, understanding the interactions of NPs with biofluids and cells is a major issue in order to develop novel approaches aimed at…
We study how adsorption of a near-critical binary mixture in a nanopore is modified by flow inside the pore. We identify three types of steady states upon variation of the pore P\'{e}clet number (${\rm Pe}_p$), which can be reversibly…
In molecular dynamics simulations in the NPT ensemble at constant pressure, the size and shape of the periodic simulation box fluctuate with time. For particle images far from the origin, the rescaling of the box by the barostat results in…
We investigate the dynamics of DNA translocation through a nanopore driven by an external force using Langevin dynamics simulations in two dimensions (2D) to study how the translocation dynamics depend on the details of the DNA sequences.…
We provide evidence that the energy landscapes of folded proteins do not shift with temperature, but the onset of functional dynamics is associated with its effective sampling. The motion of the backbone is described by three distinct…
Grain boundary (GB) migration plays a crucial role in the thermal and mechanical responses of polycrystalline materials, particularly in ultrafine-grained and nano-grained materials exhibiting grain size-dependent properties. This study…
We develop coarse-grained models that describe the dynamic encapsidation of functionalized nanoparticles by viral capsid proteins. We find that some forms of cooperative interactions between protein subunits and nanoparticles can…
Intracellular transport processes are essential to the healthy development of many organisms as well as more generally to healthy cellular function. The complex dynamics and interactions between protein molecules and filaments on different…
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using microscopic calculations, here we show that…
We introduce an implicit solvent Molecular Dynamics approach for calculating ionic fluxes through narrow nano-pores and transmembrane channels. The method relies on a dual-control- volume grand-canonical molecular dynamics (DCV-GCMD)…
Quasi-two-dimensional systems may exibit curvature, which adds three-dimensional influence to their internal properties. As shown by da Costa \cite{dacosta}, charged particles moving on a curved surface experience a curvature-dependent…
The migratory dynamics of cells can be influenced by the complex micro-environment through which they move. It remains unclear how the motility machinery of confined cells responds and adapts to their micro-environment. Here, we propose a…
Geometry, stability, and thermal transport of graphene nanoquilts folded by hydrogenation are studied using molecular dynamics simulations. The hydrogenated graphene nanoquilts show increased thermodynamic stability and better transport…
The existence of net flux across the nanochannels under the asymmetrical static electric fields obtained at room temperature from molecular dynamics (MD) simulations [Nat. Nanotechnol. 2, 709 (2007); Phys. Rev. Lett. 101, 064502 (2008)] has…
Particles traveling at high velocities through microfluidic channels migrate from their starting streamlines due to inertial lift forces. Theories predict different scaling laws for these forces and there is little experimental evidence by…
We investigate how the dynamic polarization of the carbon atoms valence electrons affects the spatial distributions of protons channeled in the (11, 9) single-wall carbon nanotubes placed in vacuum and embedded in various dielectric media.…
We present an experimental study of the kinetics of orbitally-shaken macroscopic particles confined to a two-dimensional bounded domain. Discounting the forcing action of the external periodic actuation, the particles show translational…
Using molecular dynamics simulations, we show that an asymmetrically shaped nanoparticle in dilute solution possesses a spontaneously curved trajectory within finite time interval, instead of the generally expected random walk. This…
Transport of solid particles in blood flow exhibits qualitative differences in the transport mechanism when the particle varies from nanoscale to microscale size comparable to the red blood cell (RBC). The effect of microscale particle…