Related papers: Coarse-Grained Molecular Simulation of Extracellul…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
We study the effect of volumetric constraints on the structure and electronic transport properties of distilled water in a nanopore with embedded electrodes. Combining classical molecular dynamics simulations with quantum scattering theory,…
Fluids confined in nanopores are ubiquitous in nature and technology. In recent years, the interest in confined fluids has grown, driven by research on unconventional hydrocarbon resources -- shale gas and shale oil, much of which are…
Routinely navigating through an ever-changing and unsteady environment, and utilizing chemical energy, molecular motors transport the cell's crucial components, such as neurotransmitters and organelles. They generate force and pull cargo,…
The ability of virus shells to encapsulate a wide range of functional cargoes, especially multiple cargoes - siRNAs, enzymes, and chromophores - has made them an essential tool in biotechnology for advancing drug delivery applications and…
In this paper, we present a molecular theory analysis of ions and potential distribution, degree of ionization of polyelectrolyte (PE) brushes, velocity profile, volumetric flow rate, ionic selectivity, ionic conduction and advection by…
We use event-driven pore network modeling to study the transport of hydrogel particles through disordered porous media -- a process that underlies diverse applications. By simulating particle advection, deformation, and clogging at the pore…
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…
We report Molecular Dynamics (MD) simulations of a generic hydrophobic nanopore connecting two reservoirs which are initially at different Na+ concentrations, as in a biological cell. The nanopore is impermeable to water under equilibrium…
Numerical investigation of the interaction of electromagnetic fields with eukaryotic cells requires specifically adapted computer models. Virtual microdosimetry, used to investigate exposure, requires volumetric cell models, which are…
Event cameras have emerged as a promising sensing modality for autonomous navigation systems, owing to their high temporal resolution, high dynamic range and negligible motion blur. To process the asynchronous temporal event streams from…
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within…
Recent work has shown that the resistive force arising from viscous effects within the pore region could explain [Ghosal, S. Phys. Rev. E. vol. 71, 051904 (2006) and Phys. Rev. Lett. vol. 98, 238104 (2007)] observed translocation times in…
The presence of membrane tubules in living cells is essential to many biological processes. In cells, one mechanism to form nanosized lipid tubules is via molecular motor induced bilayer extraction. In this paper, we describe a simple…
Nanoparticles, such as viruses, can enter cells via endocytosis. During endocytosis, the cell surface wraps around the nanoparticle to effectively eat it. Prior focus has been on how nanoparticle size and shape impacts endocytosis. However,…
Impressive advances in nanoscience permit nowadays to manipulate single molecules and broadly control many of their properties. Still, tuning the molecular charge and vibrational properties of single molecules embedded in nanojunctions in…
A decade ago, two-dimensional microscopic flow visualization proved the theoretically predicted existence of electroconvection roles as well as their decisive role in destabilizing the concentration polarization layer at ion-selective…
Accurately resolving the coupled momentum transfer between the liquid and solid phases of complex fluids is a fundamental problem in multiphase transport processes, such as hydraulic fracture operations. Specifically we need to characterize…
We revisit the classical problem of flow of electrolyte solutions through charged capillary nanopores or nanotubes as described by the capillary pore model (also called "space charge" theory). This theory assumes very long and thin pores…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…