Two procedures were developed to fit interatomic potentials of the embeddedatom method (EAM) form and applied to determine a potential which describes crystalline and liquid iron. While both procedures use perfect crystal and crystal defect data, the first procedure also employs the first-principles forces in a model liquid and the second procedure uses experimental liquid structure factor data...

Nematic liquid crystals make promising chemoresponsive systems, but their development is currently limited by extensive experimental screening. Here we report a computational model to understand and predict orientational changes of surface-anchored nematic liquid crystals in response to chemical stimuli. In particular, we use first-principles calculations to evaluate the binding energies of ben...

dispersive liquid-liquid microextraction method (dllme) combined with high-performance liquid chromatography-ultraviolet detection (hplc-uv) was used to determine thiamine (b1), nicotinamide (b3) and pyridoxine (b6) in sour cherry juice. this method was rapid, simple and sensitive. separation was accomplished using a c18 column. the optimum chromatographic conditions were found to be: mobile ph...

in this study, we combined ionic liquid-based dispersive liquid liquid micro extraction (il-dllme) with faas for determining the palladium in different real samples at the trace level. 1-hexyl-3-methylimidazolium hexafluorophosphate [hmim][pf6] ionic liquid and 1-(2-pyridylazo) 2-naphthol (pan), were chosen as the extraction solvent and the chelating agent, respectively. the hydrophobic pd–pan ...

objective(s): first principles calculations were performed to study four multiple sclerosis drugs namely, ampyra, fingolimod, mitoxantrone and eliprodil in gas and liquid phases using density functional theory (dft). computational chemistry simulations were carried out to compare calculated quantum chemical parameters for ampyra, fingolimod, mitoxantrone and eliprodil. materials and methods: al...

The newest achievements in the application of miscellaneous liquid chromatographic techniques such as size-exclusion, ion-exchange and reversed-phase high-performance liquid chromatography, and thin-layer chromatography for the elucidation of the various aspects of the binding of ligands to proteins are compiled and briefly discussed. Examples of employment in pharmaceutical and clinical chemis...

Traditionally, the difference in binding energy from the experimental value with respect to the theoretical liquid-drop model value, has been seen as indication of independent-particle character along with magicity for particular number of protons and neutrons. We study this carefully to demonstrate that it actually indicates that the liquid-drop and the independent-particle phases of the nucle...

background and objectives: furfural (f) and hydroxymethyl furfural (hmf) are cyclic aldehydes, which are formed during the heat processing of foods. these chemical contaminants have received much attention due to their suspected health hazards and heat damage indicators. the aim of the present study was extraction and determination of f and hmf in baby-foods using dispersive liquid-liquid micro...

Using amphiphilic molecular brushes to stabilize emulsions usually requires the synthesis of specific side chains, which can be a time-consuming and difficult challenge meet. By taking advantage electrostatic interactions between water-soluble oil-soluble oligomeric ligands, in situ formation, assembly jamming brush surfactants (MBSs) at oil-water interface is described. With MBSs, stable inclu...

We propose that some dichotomic Fermi liquid versus non-Fermi behaviours of physical quantities in hole-doped cuprates can be explained terms the FL* fractionalized concept, introduced years ago, even beyond region underdoping. The particle excitations this system are holon carrying charge, spinon spin 1/2, gauge fluctuations coupling them and hole as a spinon–holon bound state or resonance due...