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In this work, the intermolecular interactions of diacetyl and water molecules were studied using the vibration spectrum. The Raman scattering spectra obtained in the range of 500– 2000 cm−1 were analyzed and compared with the results of calculations. For the first time аlso, the charge density distribution and 3D potential energy graphs are examined using simulations for diacetyl molecules. With the increase in the number of molecules at the formation of molecular clusters with the water molecule, the saturation of the intermolecular interaction energy corresponding to a single Н-bond is observed. This corresponds to DA+(Н2O)3 molecular clusters and allows one to conclude that this cluster is stable relative to the others.

The high temperature gas-cooled reactor pebble-bed module (HTR-PM) in China received much attention for its inherent safety performance and high thermal efficiency. The generation mechanism, distribution, reduction route, and release type of tritium (H-3) in HTR-PM are presented with a complete theoretical model. The calculation results indicate the majority of H-3 in the core is generated by the activation reaction of B-10. The activity concentration of H-3 in the primary loop and the specific activity of H-3 in the secondary loop at the operating equilibrium are computed as 3.69 × 106 Bq/m3STPof helium and 4.22 × 104 Bq/kg of water, respectively. The H-3 sampling measurement in HTR-PM has been designed to collect data from the primary coolant, from the liquid waste storage tank, from the secondary coolant, and from the liquid and gaseous effluents, separately. In this paper, the design of H-3 sampling positions in the helium purification system is discussed. The H-3 sampling measurement from the primary helium in HTR-PM has been improved, which can provide reliable activity concentration data of H-3 in the primary loop and supply accurate evaluation for the efficiency of the helium purification system.