We investigated the kinetics of enthalpy recovery of several glass-forming polymers at temperatures significantly below the glass transition temperature (Tg) and for aging times up to one year. We find a double-step recovery at relatively low aging temperatures for the longest investigated aging times. The enthalpy recovered after the two-step decay approximately equals that expected by extrapo...

Mg2NiH4 is a promising hydrogen storage material with fast de hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this paper we study the effects of transition metal doping by first-principles density functional theory calculations. We show that the hydrogen desorption enthalpy can be reduced by 0.1 eV/H2 if one in eight Ni atoms is rep...

The reaction mechanisms by which antioxidants can exert their activity are: hydrogen atom transfer (HAT), proton coupled electron transfer (PCET), sequential proton loss electron transfer (SPLET), single electron transfer proton transfer (SET-PT), radical adduct formation, and sequential proton loss hydrogen atom transfer. The antioxidative activity of different compounds (flavones, flavonols, ...

The thermodynamics of long aliphatic chain alkylamine aggregation in aqueous solution was studied by isothermal titration calorimetry (ITC). Protonated alkylammonium cations with linear aliphatic chains of 10-14 carbon atoms were fully soluble in aqueous solution at the beginning of titration, but practically insoluble after deprotonation by titrating with sodium hydroxide. The alkylamines aggr...

A new method for the estimation of properties of pure organic compounds is presented. Estimation is performed at three levels. The primary level uses contributions from simple groups that allow describing a wide variety of organic compounds while the higher levels involves polyfunctional and structural groups that provide more information about molecular fragments whose description through firs...

The aerodynamics of future hypersonic air-breathing vehicles will be greatly affected by high-enthalpy or “real gas” effects. It is the purpose of a recent NATO Research and Technology Organization study to assess the readiness of computational fluid dynamics to simulate high-enthalpy flows. This paper summarizes the results of this effort through the discussion of four test cases: a transverse...

Many food materials exist in a disordered amorphous solid state due to processing. Therefore, understanding the concept of amorphous state, its important phase transition (i.e., glass transition), and the related phenomena (e.g., enthalpy relaxation) is important to food scientists. Food saccharides, including mono-, di-, oligo-, and polysaccharides, are among the most important major component...

A dynamic reaction cell (DRC) is one of the most effective tools for eliminating spectral interferences caused by polyatomic molecules in inductively coupled plasma mass spectrometry (ICP-MS). Oxygen gas (O2), by producing oxygenated ions, is very effective in reducing some specific spectral interferences. In this study, the oxygenation of elemental ions (M(+)) in the DRC was investigated exper...

Experimental studies of the "extended toxicity" of substituted phenols are mainly of two types: the toxicity due to phenoxyl radical formation and the toxicity caused by metabolites, for example, the formation of quinones. Quantitative structure-activity relationship (QSAR) studies of phenol toxicity have dealt with the formation of phenoxyl radicals using bond dissociation enthalpy (BDE) of pa...

An analysis of the recently reconstructed gridded May–September total precipitation in the Indian monsoon region for the past half millennium discloses significant variations at multidecadal timescales. Meanwhile, paleo-climate modeling outputs from the National Center for Atmospheric Research Community Climate System Model 4.0 show similar multidecadal variations in the monsoon precipitation. ...