Wulff constructions are a powerful tool to predict the shape of nanoparticles, which strongly influences their performance in catalysis, sensing, and surface-enhanced spectroscopies. Previous Wulff models focused on energy minimization and included contributions from the surface energy, interface energy, twin boundaries, and segregation-induced bulk energy changes. However, a large number of sh...

The design of a robust superhydrophobic surface is a widely pursued topic. While many investigations are limited to applications with high impact velocities (for raindrops of the order of a few meters per second), the essence of robustness is yet to be analyzed for applications involving quasi-static liquid transfer. To achieve robustness with high impact velocities, the surface parameters (geo...

Confinement breaks the translational symmetry of materials, making all thermodynamic and kinetic quantities functions of position. Such symmetry breaking can be used to obtain configurations that are not otherwise accessible in the bulk. Here, we use computer simulations to explore the effect of substrate-liquid interactions on thermodynamic and kinetic anisotropies induced by a solid substrate...

This study investigated the feasibility of Date-palm) Phoenix dactylifera (Leaf Ash (DLA) (an inexpensive agricultural-byproduct) as an application to adsorb Pb(II) ions. An adsorption process was carried out to evaluate initial concentration Pb(II) ions, adsorbent dose, contact time, pH and temperature on the systematic removal of Pb(II). The effects were examined and results showed that remov...

Recently, a method based on non-equilibrium continuum thermodynamics which derives thermodynamically consistent reaction rate models together with thermodynamic constraints on their parameters was analyzed using a triangular reaction scheme. The scheme was kinetically of the first order. Here, the analysis is further developed for several first and second order schemes to gain a deeper insight ...

Heavy metals released into the surface and ground water has been a major preoccupation for many years because of their increased discharge, acute toxicity, non-biodegradable nature and tendency for bioaccumulation [1-3]. Iron a common contaminant enters the water bodies through effluents of industries such as electroplating, mining, steel processing etc. The presence of Fe (II) in water results...

By using serial mutations, i.e., a residue replaced by 19 kinds of naturally occurring residues, the stability of native conformation and folding behavior of mutated sequences are studied. The 3 x 3 x 3 lattice protein model with two kinds of interaction potentials between the residues, namely the original Miyazawa and Jernigan (MJ) potentials and the modified MJ potentials (MMJ), is used. Effe...

A hammerhead ribozyme (HH16) with eight potential base pairs in each of the substrate recognition helices stabilized product binding sufficiently to enable investigation of the ligation of oligonucleotides bound to the ribozyme. All individual rate constants for product association and dissociation were determined. The following conclusions were obtained for HH16 from the analysis performed at ...

Recent single-molecule pulling experiments have shown how it is possible to manipulate RNA molecules using laser tweezers. In this article we investigate a minimal model for the experimental setup which includes an RNA molecule connected to two polymers (handles) and a bead trapped in the optical potential and attached to one of the handles. We start by considering the case of small single-doma...