Molecular dynamics (MD) solves a system of ordinary differential equations governing the motion of the particles (atoms) in a system [2]. MD is very useful in many applications. In a biomolecular system such as solvated proteins, for example, one can use MD to study the coordinated motion of the side chains, the closing and opening of certain binding domains, the diffusion of small molecules in...

Nanopumps conducting fluids through nanochannels have attracted considerable interest for their potential applications in nanofiltration, water desalination and drug delivery. Here, we demonstrate by molecular dynamics (MD) simulations that a nano screw pump is designed with helical nanowires embedded in a nanochannel, which can be used to drive unidirectional water flow. Such helical nanowires...

Super-hydrophobic surfaces are bio-inspired interfaces with a superficial texture that, in its most common evolution, is formed by a periodic lattice of silicon micro-pillars. Similar surfaces reveal superior properties compared to conventional flat surfaces, including very low friction coefficients. In this work, we modified meso-porous silicon micro-pillars to incorporate networks of metal na...

We develop and demonstrate a new, hybrid simulation approach for charged fluids, which combines the accuracy of the nonlocal, classical density functional theory (cDFT) with the efficiency of the PoissonNernst-Planck (PNP) equations. The approach is motivated by the fact that the more accurate description of the physics in the cDFT model is required only near the charged surfaces, while away fr...

Colloidal dispersions of platinum nano-particles have been synthesized by the reduction of platinum ion(IV) in the hightemperature and high-pressure water, ethanol, and water–ethanol mixtures in the presence of the protective polymer of poly(Nvinyl-2-pyrrolidone) (PVP). The syntheses have been tested at various temperatures (from 100 to 300 ◦C) and pressures (from 5 to 25 MPa). The diameter and...

For increasing first law efficiency in terms of COP and Second law efficiency (Exergetic Efficiency) of VCR systems.the experiment is performed on VCR system to study the effect of silver oxide Nano particle(50nm) in base fluid of ethyl glycol (50:50 ratio with water) with concentration factor 0.02 to 0.06g by volume % on hot side of system (condenser side). For high efficiency out-put, the pla...

The hard corona, the protein shell that is strongly attached to the surface of nano-objects in biological fluids, is recognized as the first layer that interacts with biological objects (e.g., cells and tissues). The decoration of the hard corona (i.e., the type, amount, and conformation of the attached proteins) can define the biological fate of the nanomaterial. Recent developments have revea...