Hydrophobic hydration driven self-assembly of curcumin in water: Similarities to nucleation and growth under large metastability, and an analysis of water dynamics at heterogeneous surfaces

As the beneficial effects of curcumin have often been reported to be limited to its small concentrations, we have undertaken a study to find the aggregation properties of curcumin in water by varying the number of monomers. Our molecular dynamics simulation results show that the equilibrated structure is always an aggregated state with remarkable structural rearrangements as we vary the number of curcumin monomers from 4 to 16 monomers. We find that the curcumin monomers form clusters in a very definite pattern where they tend to aggregate both in parallel and anti-parallel orientation of the phenyl rings, often seen in the formation of beta-sheet in proteins. A considerable enhancement in the population of parallel alignments is observed with increasing the system size from 12 to 16 curcumin monomers. Due to the prevalence of such parallel alignment for large system size, a more closely packed cluster is formed with maximum number of hydrophobic contacts. We also follow the pathway of cluster growth, in particular the transition from the initial segregated to the final aggregated state. We find the existence of a metastable structural intermediate involving a number of intermediate-sized clusters dispersed in the solution. We have constructed a free energy landscape of aggregation where the metatsable state has been identified. The course of aggregation bears similarity to nucleation and growth in highly metastable state. The final aggregated form remains stable with the total exclusion of water from its sequestered hydrophobic core. We also investigate water structure near the cluster surface along with their orientation. We find that water molecules form a distorted tetrahedral geometry in the 1st solvation layer of the cluster, interacting rather strongly with the hydrophilic groups at the surface of the curcumin. The dynamics of such quasi-bound water molecules near the surface of curcumin cluster is considerably slower than the bulk signifying a restricted motion as often found in protein hydration layer. (C) 2014 AIP Publishing LLC.

A Linear Stability Analysis Of Large-Prandtl-Number Thermocapillary Liquid Bridges

A linear stability analysis is applied to determine the onset of oscillatory thermocapillary convection in cylindrical liquid bridges of large Prandtl numbers (4 <= Pr <= 50). We focus on the relationships between the critical Reynolds number Re-c, the azimuthal wave number m, the aspect ratio F and the Prandtl number Pr. A detailed Re-c-Pr stability diagram is given for liquid bridges with various Gamma. In the region of Pr > 1, which has been less studied previously and where Re, has been usually believed to decrease with the increase of Pr, we found Re-c exhibits an early increase for liquid bridges with Gamma around one. From the computed surface temperature gradient, it is concluded that the boundary layers developed at both solid ends of liquid bridges strengthen the stability of basic axisymmetric thermocapillary convection at large Prandtl number, and that the stability property of the basic flow is determined by the "effective" part of liquid bridge. (c) 2008 Published by Elsevier Ltd on behalf of COSPAR.

Design and analysis of a kind of large flattened mode optical fibre

In this paper, a refractive index pro. le design enabling us to obtain a. at modal field around the fibre centre is investigated. The theoretical approach for designing such multilayer large flattened mode (LFM) optical fibres is presented. A comparison is made between the properties of a three-layer LFM structure and a standard step-index pro. le with the same core size. The obtained results indicate that the effective area of the LFM fibre is about twice as large as that of the standard step-index fibre, but the LFM fibre has less effective ability to filter out the higher order modes than the standard step-index fibre with the same bending radius.

Mutation analysis of a large Chinese pedigree with congenital preaxial polydactyly

Mutations in the long-range limb-specific cis-regulator (ZRS) could cause ectopic shh gene expression and are responsible for preaxial polydactyly (PPD). In this study, we analyzed a large Chinese isolated autosomal dominant PPD pedigree. By fine mapping

Effects of turbulent reynolds number on the performance of algebraic flame surface density models for large eddy simulation in the thin reaction zones regime: A direct numerical simulation analysis

A direct numerical simulation (DNS) database of freely propagating statistically planar turbulent premixed flames with a range of different turbulent Reynolds numbers has been used to assess the performance of algebraic flame surface density (FSD) models based on a fractal representation of the flame wrinkling factor. The turbulent Reynolds number Ret has been varied by modifying the Karlovitz number Ka and the Damköhler number Da independently of each other in such a way that the flames remain within the thin reaction zones regime. It has been found that the turbulent Reynolds number and the Karlovitz number both have a significant influence on the fractal dimension, which is found to increase with increasing Ret and Ka before reaching an asymptotic value for large values of Ret and Ka. A parameterisation of the fractal dimension is presented in which the effects of the Reynolds and the Karlovitz numbers are explicitly taken into account. By contrast, the inner cut-off scale normalised by the Zel'dovich flame thickness ηi/δz does not exhibit any significant dependence on Ret for the cases considered here. The performance of several algebraic FSD models has been assessed based on various criteria. Most of the algebraic models show a deterioration in performance with increasing the LES filter width. © 2012 Mohit Katragadda et al.