The objectives of this study were (i) to develop a computational model based on molecular dynamics technique predict the miscibility indomethacin in carriers (polyethylene oxide, glucose, and sucrose) (ii) experimentally verify silico predictions by characterizing drug-carrier mixtures using thermoanalytical techniques. Molecular (MD) simulations performed COMPASS force field, cohesive energy density solubility parameters determined for compounds. magnitude difference drug carrier is...

Two members of the tetradentate N-donor ligand families 6,6'-bis(1,2,4-triazin-3-yl)-2,2'-bipyridine (BTBP) and 2,9-bis(1,2,4-triazin-3-yl)-1,10-phenanthroline (BTPhen) currently being developed for separating actinides from lanthanides have been studied. It has confirmed that CyMe4-BTPhen 2 faster complexation kinetics than CyMe4-BTBP 1. The values HOMO-LUMO gap are comparable with those 1 which was previously calculated to be 2.13 eV. displacement BTBP its bis-lanthanum(III) complex by...

The atomistic structure of an extensive set ceria surfaces are predicted using four different inter-atomic potential models. dependence the results on parameters is discussed in detail. For example, we find that while absolute surface energies vary considerably, relative do not. As such, octahedral crystallite morphology can be with confidence. However, for one model ion relaxations large and very compared to those other three This due, part, difficulties applying shell derived from bulk...

Hollow silica particles with mesoporous walls (see Figure) are synthesized from solution by co-assembly of cationic fluorinated surfactants. The resemble vesicles, but retain wall patterns, indicating that they do not form silica-coated bilayers the micelles. Stronger shearing during synthesis causes to aggregate into elongated multiple hollow chambers. Supporting information for this article is available on WWW under http://www.wiley-vch.de/contents/jc_2089/2005/c0344_s.pdf or author....

The structural chemistry of six thiazole amides has been explored using experimental crystallographic data, and a combination calculated hydrogen-bond propensities (HBPs) energies. Both methods correctly identify the main hydrogen-bonded synthon, pairwise N–H···N dimer, which appears in all available structures. strength stability homosynthon these compounds were tested by attempting to co-crystallize with 20 different carboxylic acids. A total 120 attempted reactions carried out via...

Proton NMR and simulations were combined to study the origin of chiral selectivity by a polysaccharide used in commercial chromatographic stationary phase: amylose tris(3,5-dimethylphenylcarbamate). This material has unusually high enantioselectivity for p-O-tert-butyltyrosine allyl ester, which is activated presence an acid. spectra agreed with HPLC showing that l-enantiomer interacts much more strongly acidity switches on selectivity. 2D NOESY revealed protons each enantiomer proximity,...

A series of sterically hindered (methoxylated) polychlorinated biphenyl derivatives were synthesized using the Suzuki and Ullmann coupling reactions. The with Pd(dba)2/2-dicyclohexylphosphino-2′,6′-dimethoxybiphenyl (DPDB) gave better yields (65-98%) compared to classic reaction (20-38%). Despite reactive catalyst system, no significant aromatic chlorine substituents was observed. Crystal structure analysis four PCB revealed solid state dihedral angles ranging from 69.7˚ 81.0˚, which...

Abstract A new partially fluorinated cationic surfactant, 1‐(10‐perfluorooctyldecyl)pyridinium bromide monohydrate, is synthesized and used as the template for mesoporous ceramic inorganic–organic hybrid particles. Several hydrolyzed alkoxide precursors are shown to co‐assemble with this surfactant form hollow vesicle‐like particles, effect of changing chemical structure on formation these particles examined. Tetramethoxysilane produces cubic or columnar without cavities, but all other...

Atomistic simulation calculations have been used to investigate the energetics of defect clustering and migration in ceria. The defects considered are ${\mathrm{In}}^{3+}$, ${\mathrm{Cd}}^{2+}$, their associated oxygen vacancies, small polarons modeled as ${\mathrm{Ce}}^{3+}$ ions. Thus a range complex clusters is considered. overall aim study generate better understanding these they relate recent experimental results obtained using perturbed-angular-correlation spectroscopy. successful this...

Abstract In this work we study the energies and structures of (hk0) surfaces in NiO by computer simulation. The short-range interactions are described Buckingham potentials. O ion is treated as polarizable employing shell model. coefficients potentials parameters fitted empirically to properties perfect lattice assuming full ionicity. It shown that discrete atomic can be monatomic steps distributed uniformly or non-uniformly on {100} terraces. energy a surface determined density steps. step...

Abstract A nano-crystal of CaF2, consisting 3645 ions, was simulated at 300 K for 110 ps using molecular dynamics. After this time, the structures non-dipolar {111} and dipolar {200} surfaces showed features which were comparable to simulations carried out with a 2D energy minimisation code. Of particular interest similarity between defects that appeared on surface in MD simulation lowest configurations determined static simulation. Key Words: CaF2 Molecular dynamicsDALECMarvin

The present work attempts to develop a better understanding of the glass substrates upon which silane molecules are deposited. Experimentally, when sodium silicate substrate is used, layer does not bind as well compared an alkaline earth borosilicate (AEBS). Molecular dynamics simulated annealing procedures were used create atomistic models these glasses and their surfaces. In glass, we see segregation ions surface formation sodium-rich regions. For AEBS more homogenous distribution ions....

The paper discusses the synthesis, characterisation, and performance evaluation of diarylfuroxans namely, bis-phenyl-3,4-furoxan (5) bis-(4’-nitrophenyl)-3,4-furoxan (6). Themolecules have been synthesised on lines reported method by cyclodimerisation thenitrile oxides generated from benzaldoxime p-nitro benzaldoxime, respectively. synthesisedfuroxans (5 ) (6) were characterised elemental analysis, UV, IR, 1H NMRspectroscopy. hazard characteristics (impact friction sensitivity) confirm that...