Application of accelerated molecular dynamics schemes to the production of amorphous silicon

The evolving nature of a Stillinger-Weber modeled silicon glass is studied using two accelerated molecular dynamics scheme, specifically, hyperdynamics and self-guided algorithms due to Voter and due to Wu and Wang, respectively. We obtain an acceleration of the dynamics, a "boost," on the order of 20 without incurring any significant computational overhead. The validity of the results using accelerated methods is provided by comparison to a conventional molecular dynamics (MD) algorithm simulated under constant temperature conditions for more than 100 ns. We found that performing a sensitivity analysis of the effect of the parameters lambda and t1 before applying the self-guided MD scheme was important. Values of lambda greater than 0.1 and t1 equal to 1 ps were found to give improved structural evolution as compared to a conventional MD scheme. The hyperdynamics approximation scheme was found to be effective in obtaining boosts in the range of 4-12 for a small system without changing the dynamics of the evolution. However, for a large system size such an approach introduces significant perturbations to the pertinent equations of motion.     

Effect of Phosphorus Content on Thermal Behaviour of Diglycidyl Ether of Bisphenol-A/phosphorus Containing Amines

Curing of diglycidyl ether of bisphenol-A (DGEBA) with phosphorus containing amide amines i.e. bis[3(3’-aminobenzamido phenyl)]methyl phosphine oxide (MB),bis[3(4’-aminobenzamido phenyl)]methyl phosphine oxide (PB), tris[3(3’-aminobenzamidophenyl)] phosphine oxide (MT) and tris[3(4’-aminobenzamido phenyl)] phosphine oxide (PT)and conventionally used curing agent 4,4’-diaminodiphenyl sulfone (D) was studied by DSC. The amines MB, PB, MT and PT were synthesised in the laboratory and were characterized by determining elemental composition, melting point, and amine equivalent. Structural characterization was done by ¹H-NMR and FTIR. The onset temperature of curing depended on the nucleophilicity of the amines and was in the orderMT≈MB<PT<PB<D. The exothermic peak temperatures were in the orderD>PB>PT>MT≈MB. The char residue of cured epoxy resin was significantly higher when phosphorus was incorporated in the cured network. Using mixed amine formulations based on amine D and P-containing amines and the molar ratio of these amines could easily control the curing characteristics. A linear relationship between char yield and P-content was observed in such formulations. This revised version was published online in August 2006 with corrections to the Cover Date.     

Phosphodiesterase‐Inhibiting Glycosides from Symplocos racemosa

Phytochemical investigation of Symplocos racemosa resulted in the isolation of two new glycosides, symploracemoside ( 1 ) and symplomoside ( 2 ), which are structurally related to the reported benzoylsalireposide ( 3 ) and salireposide ( 4 ). The structure elucidation of the isolated compounds was based primarily on 1D‐ and 2D‐NMR analysis, including COSY, NOESY, HMQC, and HMBC correlations. These glycosides showed inhibitory activity against snake‐venom phosphodiesterase I.     

Synthesis and Characterization of Diphenyltin(IV) Dicarboxylates Containing Germanium

Twelve new germanium substituted diphenyltin dipropionates with the general formula (R¹GeCHR²‐CHR³COO)₂SnPh₂ where R¹ = N(CH₂CH₂O)₃, (C₆H₅)₃ and (CH₃C₆H₄)₃, R² = H, CH₃, C₆H₅, p‐CH₃C₆H₄, p‐CH₃OC₆H₄, p‐ClC₆H₄, and R³ = H, CH₃ have been synthesized by the reaction of diphenyltin oxide with a germanium substituted propionic acid. All the compounds were characterized by elemental analysis, IR, multi‐nuclear (¹H, ¹³C, ¹¹⁹Sn) NMR and Mössbauer spectroscopies as well as mass spectrometry. The in vitro antibacterial activity of selected compounds is also reported.     

Highly oxygenated triterpenes from the roots of Atropa acuminata

Two new oleanane triterpenes; 2alpha,3alpha,24-trihydroxyolean-12-ene-28,30-dioic acid ([structure: see text]) and 2alpha,3alpha,24,28-tetrahydroxyolean-12-ene ([structure: see text]) have been isolated from the roots of Atropa acuminata. Anti-oxidant p-hydroxyphenethyl trans-ferulate ([structure: see text]), beta-sitosterol-3-O-beta-D-glucopyranoside ([structure: see text]) and oleanolic acid ([structure: see text]) have also been reported for the first time from this species. The structures were determined by spectroscopic studies including 2D-NMR.     

An expedient esterification of aromatic carboxylic acids using sodium bromate and sodium hydrogen sulfite

Treatment of aromatic carboxylic acids and substituted toluenes with a mixture of sodium bromate and sodium hydrogen sulfite in a two-phase system gave the corresponding esters in good yield. The intermediate α-brominated toluene was formed by the in situ generated hypobromous acid. The α-bromotoluene underwent an intermolecular nucleophilic substitution reaction with aromatic carboxylic acids present in the reaction mixture to afford the corresponding esters.     

Two new isoflavanoids from the rhizomes of Iris soforana

Two new isoflavones 1 and 2 along with eleven known compounds 3-13, have been isolated for the first time from the rhizomes of Iris soforana. The structures of these compounds were determined on the basis of spectroscopic methods and found to be 5,3'-dihydroxy-4'-methoxy-6,7-methylenedioxyisoflavone (1) (Soforanarin A), and 5,7,5'-trimethoxy-6,3',4'-trihydroxyisoflavone (2) (Soforanarin B).     

Phosphorylated chitin as a chemically modified polymer for ecofriendly corrosion inhibition of copper in aqueous chloride environment

Research on Chemical Intermediates - Heterocyclic organic molecules containing oxygen, nitrogen or sulfur are generally used as inhibitors for corrosion protection of copper. These compounds form...