We study the effective interaction between differently charged polyelectrolyte-colloid complexes in electrolyte solutions via Monte Carlo simulations. These complexes are formed when short and flexible polyelectrolyte chains adsorb onto oppositely charged colloidal spheres, dispersed in an electrolyte solution. In our simulations the bending energy between adjacent monomers is small compared to...

Density functional theory (DFT) is widely applied in calculations of molecules and materials. Yet, it suffers from a well-known over-emphasis on charge delocalization arising from self-interaction error that destabilizes localized states. Here, using the symmetric diamine N,N'-dimethylpiperazine as a model, we have experimentally determined the relative energy of a state with positive charge lo...

A simple pyridinium-based tripodal chemosensor, 1, effectively recognizes AMP over ATP and ADP through indicator displacement assay (IDA) technique in water at pH 6.4. The good recognition of 1 is due to the better accommodation of AMP at the core of 1 as well as functional interaction involving hydrogen bonding and charge-charge interaction. The sensor 1 also recognizes intracellular AMP.

In this paper, the nonlinear dynamic buckling of double-walled boron-nitride nanotube (DWBNNT) conveying viscous fluid is investigated based on Eringen's theory. BNNT is modeled as an Euler-Bernoulli beam and is subjected to combine mechanical, electrical and thermal loading. The effect of viscosity on fluid-BNNT interaction is considered based on Navier-Stokes relation. The van der Waals (vdW)...

To investigate non-bonded interaction of Phenanthrene and BN nanostructure, geometric structure of Phenanthrene and B12N12 nano-ring with B3LYP method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. The main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences Nano ring field. Therefore reactivity and s...

Using the Computational methods, the interaction effect of Tyrosine Amino acid on Graphene wasinvestigated. For this purpose, the Density Functional Theory (DFT) in the ground state of 6-31Gwas used, and the interaction effects of Tyrosine on Graphene was investigated through attachmentto three different base positions. Different parameters such as energy levels, the amount ofChemical Shift in ...

In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific ...

R-parity-violating supersymmetry (with a conserved baryon number B) provides a framework for particle physics with lepton number (L) violating interactions. We examine in detail the structure of the most general R-parityviolating (B-conserving) model of low-energy supersymmetry. We analyze the mixing of Higgs bosons with sleptons and the mixing of charginos and neutralinos with charged leptons ...

An interpretation that the HERA excess events are due to intermediate production and decay of composite leptoquarks in the left-right symmetric preon model is given. Because of the preon-line rule, expected to be valid well, the event-ratio of neutral to charged current interactions is predicted to be one. [email protected]

When solid surfaces are immersed in aqueous solutions, some of their charges can dissociate and leave behind charged patches on the surface. Although the charges are distributed heterogeneously on the surface, most of the theoretical models treat them as homogeneous. For overall non-neutral surfaces, the assumption of surface charge homogeneity is rather reasonable since the leading terms of tw...