Experimental and computational study of binary mixture ethanolamine and 2-amino-2-methyl-1-propanol.

The present work involves experimental and computational investigations into the density of pure and mixed states of ethanolamine (ET) and 2-amino-2-methyl-1-propanol (AMP) under a pressure of 1 atm and temperatures ranging from 293.15 K to 333.15 K The density data were used to derive the excess molar volume, thermal expansion coefficient, and isothermal coefficient of pressure excess molar enthalpy.

Investigating the structure of the product of graphene oxide reaction with folic acid and chitosan: density functional theory calculations.

Chitosan biopolymer was used to modify the level of graphene oxide. And the composite prepared from graphene oxide/chitosan, due to its favorable physical and chemical properties, have been used as a drug delivery system. In this study, the adsorption of Folic acid on the carrier was investigated using density functional theory (DFT).

Investigation of the Pristine and Functionalized Carbon Nanotubes as a Delivery System for the Anticancer Drug Dacarbazine: Drug Encapsulation.

Carbon Nanotubes (CNTs) have been used as the systems in drug delivery due to their exceptional physical and chemical properties. In this study, the adsorption of an anticancer drug Dacarbazine (DAC) into the inner and outer surface of pristine and Functionalized Carbon Nanotubes (FCNTs) with four carboxylic acid groups was investigated in aqueous solution using the Molecular Dynamics (MD) simulations. Our simulation results showed that in spite of the adsorption of drug molecules on the outer sidewall of pristine and functionalized nanotubes, the spontaneous encapsulation of DAC molecule into the cavity of CNTs and FCNTs is observed.

Gas-phase electronic properties of tri-cationic imidazolium-based ionic liquids in comparison with mono- and di-cationic ionic liquids.

The optimized geometries, electronic structures, and gas-phase properties of widely applicable non-linear trigeminal tri-cationic ILs (TT-X) were investigated using density functional theory (DFT) calculations and compared with mono- (M-X) and di-cationic (D-X) ionic liquids. The studied ILs are based on the imidazolium cation containing halide (X) anions, where X = Cl, Br and I. Inter-molecular hydrogen bonds were studied by atoms in molecules (AIM) and natural bond orbital (NBO) analyses.

Separation based adsorption of ethanol-water mixture in azeotropic solution by single-walled carbon, boron-nitride and silicon-carbide nanotubes.

The separation of the azeotropic ethanol-water mixture (95.57wt% ethanol) over a wide range of pressures (100-100000kPa) was studied on armchair SWCNTs, SWSiCNTs and SWBNNTs with different diameters at 351.30K using GCMC simulations.

Molecular dynamic simulation of dicationic ionic liquids: effects of anions and alkyl chain length on liquid structure and diffusion.

Structures and dynamics of nine geminal dicationic ionic liquids (DILs) Cn(mim)2X2, where n = 3, 6, and 9 and X = PF6(-), BF4(-), and Br(-), were studied by molecular dynamic simulations (J. Phys. Chem.

[Acute encephalopathy and recurrent hepatic steatosis with normal long and medium chain fatty acyl-CoA-dehydrogenase activity].

A boy suffering from recurrent episodes of acute encephalopathy and hepatic steatosis died at 40 months of age. The symptoms started when he was 13 months old and he appeared completely normal in the intervals. Pertinent biologic findings were as follows: slight labile hypoglycemia and hyperammonemia having no direct correlation with neurologic derangement, no elevation of ammonia levels in loading tests, complete failure to generate ketones and the absence of organic aciduria during a fast, normal plasma carnitine levels and normal activity of long and medium chain acyl-CoA-dehydrogenase in skin fibroblasts.

[Diffuse cutaneous vasculitis disclosing acute lymphoblastic leukemia].

Biopsy of skin for etiologic evaluation of generalized erythematous eruptions in a 4 1/2 years old child, starting four months ago, led to diagnosis of acute lymphoblastic leukemia. Leukocyte counts five and eight weeks and four months after appearance of eruptions were normal and no blasts were found. A leukocyte count performed simultaneously with biopsy of skin also showed few (less than 10%) blasts.