Solvent modeling became a standard part of first principles computations of molecular properties. However, a universal solvent approach is particularly difficult for the nuclear magnetic resonance (NMR) shielding and spin-spin coupling constants that in part result from collective delocalized properties of the solute and the environment. In this work, bulk and specific solvent effects are discu...

nanosized metal oxides dispersed polymer composites constitute a fascinating class of polymer composite materials. synthesis of such composite materials through solvent casting enhances the polymer synthetic technology. solvent casting method was used to prepare cobalt oxide (co3o4) dispersed poly (methyl methacrylate) (pmma) nano composite. x-ray diffraction tool is used to know the structural...

a gel composite (based on polyacrylamide and crosslinker cr(iii) acetate) was prepared by solvent method (distillate and water formation) and nanoclay particle (kaolinite). using xrd tests, d001 was evaluated for kaolinite nanoparticles in gel composite. kaolinite modification using dimethyl-sulfoxide led to increase interlamellar spacing from 7.21 to 10.82 o a. based on the results obtained fo...

a capillary electrophoresis method was used for assay of some degradation products of carvedilol. the optimized parameters were as; running buffer 80 mm acetate dissolved in methanol/ethanol mixture (65:35 v/v), applied voltage of 19 kv, temperature is 20 ºc and the wavelength range of 200-350 nm. the results indicate that the proposed ce method could effectively separate carvedilol from its de...

the interaction of fe2+ ion with pyrazole was theoretically studied by gussian 03, software at hf/(lanl2dz+6-31g) and hf/ (lanl2dz+6-31g (d)) levels in gas phase and solution. in this study acompartion between optimized structures of pyrazole molecule in aspect of thermodynamicparameters such as enthalpy (h°), gibbs free energy (g°) and entropy (s°) in presence of metallic ion(fe2+), was perfor...

BACKGROUND Solvent abuse is a particularly serious issue affecting Aboriginal people. Here we examine the association between solvent use and socio-demographic variables, drug-related risk factors, and pathogen prevalence in Aboriginal injection drug users (IDU) in Manitoba, Canada. METHODS Data originated from a cross-sectional survey of IDU from December 2003 to September 2004. Associations...

We analyze the problem of the helix-coil transition in explicit solvents analytically by using spin-based models incorporating two different mechanisms of solvent action: explicit solvent action through the formation of solvent-polymer hydrogen bonds that can compete with the intrinsic intra-polymer hydrogen bonded configurations (competing interactions) and implicit solvent action, where the s...

In ‘‘outer sphere’’ electron transfer reactions, motions of the solvent molecules surrounding the donor and acceptor govern the dynamics of charge flow. Are the relevant solvent motions determined simply by bulk solvent properties such as dielectric constant or viscosity? Or are molecular details, such as the local solvent structure around the donor and acceptor, necessary to understand how sol...

The solvent evaporation method on the structural changes and surface chemistry of the cathode and the effect of electrochemical performance of Li1.0Ni0.8Co0.15Mn0.05O2 (NCM) has been investigated. After dissolving of Li residuals using minimum content of solvent in order to minimize the damage of pristine material and the evaporation time, the solvent was evaporated without filtering and remain...

Solvent effects play a crucial role in mediating the interactions between proteins and their ligands. Implicit solvent models offer some advantages for modeling these interactions, but they have not been parameterized on such complex problems, and therefore, it is not clear how reliable they are. We have studied the binding of an octapeptide ligand to the murine MHC class I protein using both e...