Article history: Received 15 August 2013 Accepted 25 November 2013 Available online 28 November 2013 In this work, we focus on understanding hydrogen isotope retention in plasma-facing materials in fusion devices. Three common simulation methods are usually used to study this problem that includes Monte Carlo, molecular dynamics, and numerical/analytical methods. A system of partial differentia...

The electrochemical cell and a technique for precision calorimetric measurements has been developed. Experiments with molten salts containing lithium deuteride were carried out. Calorimetric measurements made on the titanium anode during experiments. Measurements were made in an inert atmosphere of helium and in an atmosphere of deuterium at various density of an electrolysis current. Excess he...

Derivatization of peptides as quaternary ammonium salts (QAS) is a known method for sensitive detection by electrospray ionization tandem mass spectrometry. Hydrogens at α-carbon atom in N,N,N-trialkylglycine residue can be easily exchanged by deuterons. The exchange reaction is base-catalyzed and is dramatically slow at lower pH. Introduced deuterons are stable in acidic aqueous solution and a...

The first systematic study of the CrðH2OÞ n ðnZ1K4Þ series of clusters is herein presented at the level of the unrestricted DFT B3LYP level in conjunction with electron core potential basis sets. The present structures are relevant for laser-induced and laser-ablation syntheses of chromium compounds, and also for fundamental spectroscopy studies of metal-bearing species in the gas phase. Calcul...

The bis(imino)pyridine iron dinitrogen complex (((i)Pr)PDI)Fe(N(2))(2) catalyzes the hydrogen-mediated reductive cyclization of enynes and diynes with turnover frequencies comparable to those of established precious metal catalysts. Amino, oxygenated, and carbon-based substrates are readily cyclized to the corresponding hetero- and carbocycles with 5 mol % iron and 4 atm H(2) at 23 degrees C. S...

Hydrogen/deuterium exchange (HDX) mass spectrometry (MS) has become a potent technique to probe higher-order structures, dynamics, and interactions of proteins. While the range of proteins amenable to interrogation by HDX MS continues to expand at an accelerating pace, there are still a few classes of proteins whose analysis with this technique remains challenging. Disulfide-rich proteins const...

The reactions of gallium trichloride with phenyl and deuterio-phenyl azides, as well as with 4-methoxyphenyl azide and deuterium isotopomers, were examined by product analysis, CW EPR spectroscopy and pulsed ENDOR spectroscopy. The products included the corresponding anilines together with 4-aminodiphenylamine type dimers, and polyanilines. Complex CW EPR spectra of the radical cations of the d...

We report a new method to measure the fraction of glucose derived from gluconeogenesis using gas chromatography-mass spectrometry and positive chemical ionization. After ingestion of deuterium oxide by subjects, glucose derived from gluconeogenesis is labeled with deuterium. Our calculations of gluconeogenesis are based on measurements of the average enrichment of deuterium on carbon 1, 3, 4, 5...

Context. High levels of deuterium fractionation in gas-phase molecules are usually associated with cold regions, such as prestellar cores. Significant fractionation ratios are also observed in hot environments such as hot cores or hot corinos, where they are believed to be produced by the evaporation of the icy mantles surrounding dust grains, and are thus remnants of a previous cold (either ga...