Theoretical insights into volatile iodine adsorption onto COF-DL229.

COF-DL229 is one of the promising sorbents for the capture of volatile radioiodine due to its large adsorption capacity. However, the interaction mechanism between them remains unclear. In the present work, the adsorption of volatile iodine onto COF-DL229 was systematically investigated using periodic density functional theory and crystal orbital Hamilton population calculations. The "soft" characters of COF-DL229 have been theoretically demonstrated. Furthermore, the adsorption energies are extremely large (-8.38 to -9.26 eV), which mainly originate from the framework deformation energies, accounting for 90% at least. The I2 interacts with the skeleton mainly through the N atoms of the imine linkers or the C atoms of the phenyl rings. And, the I-N bond is the strongest bond among all the potential secondary bonds formed between the skeleton and I2. The electrons could be transferred from the skeletons to the iodine atoms and from the near iodine atom to the far one. It is also found that the energy gap becomes narrow after iodine adsorption and the skeletons mainly interact with the bonding orbital σp of I2. The present work could provide reasonable theoretical explanations to the corresponding experimental investigations and contribute to the design and screening of better sorbents for the capture of volatile radioiodine.

Adsorption and dissociation of H2O on the (001) surface of uranium mononitride: energetics and mechanism from first-principles investigation.

The interfacial interaction of uranium mononitride (UN) with water from the environment unavoidably leads to corrosion of nuclear fuels, which affects a lot of processes in the nuclear fuel cycle. In this work, the microscopic adsorption behaviors of water on the UN(001) surface as well as water dissociation and accompanying H2 formation mechanisms have been investigated on the basis of DFT+U calculations and ab initio atomistic thermodynamics. For adsorption of one H2O monomer, the predicted adsorption energies are -0.88, -2.07, and -2.07 eV for the most stable molecular, partially dissociative, and completely dissociative adsorption, respectively. According to our calculations, a water molecule dissociates into OH and H species via three pathways with small energy barriers of 0.78, 0.72, and 0.85 eV, respectively. With the aid of the neighboring H atom, H2 formation through the reaction of H* + OH* can easily occur via two pathways with energy barriers of 0.61 and 0.36 eV, respectively. The molecular adsorption of water shows a slight coverage dependence on the surface while this dependence becomes obvious for partially dissociative adsorption as the water coverage increases from 1/4 to 1 ML. In addition, based on the "ab initio atomistic thermodynamic" simulations, increasing H2O partial pressure will enhance the stability of the adsorbed system and water coverage, while increasing temperature will decrease the H2O coverage. We found that the UN(001) surface reacts easily with H2O at room temperature, leading to dissolution and corrosion of the UN fuel materials.

Comparison of dosimetric effects of MLC positional errors on VMAT and IMRT plans for SBRT radiotherapy in non-small cell lung cancer.

The positional accuracy of multi-leaf collimators (MLC) is important in stereotactic body radiotherapy (SBRT). The aim of this study was to investigate the impact between MLC positional error and dosimetry of volume intensity modulated (VMAT) and general intensity modulated (IMRT) plans for non-small cell lung cancer (NSCLC). Fifteen patients with NSCLC were selected to design the 360 SBRT-VMAT plans and the 360 SBRT-IMRT error plans. The DICOM files for these treatment plans were imported into a proprietary computer program that introduced delivery errors. Random and systematic MLC position (0.1, 0.2, 0.5, 1.0, 1.5, and 2.0 mm) errors were introduced. The systematic errors were shift errors (caused by gravity), opening errors, and closing errors. The CI, GI, d2cm and generalized equivalent uniform dose (gEUD) were calculated for the original plan and all treatment plans, accounting for the errors. Dose sensitivity was calculated using linear regression for MLC position errors. The random MLC errors were relatively insignificant. MLC shift, opening, and closing errors had a significant effect on the dose distribution of the SBRT plan. VMAT was more significant than IMRT. To ensure that the gEUD variation of PTV is controlled within 2%, the shift error, opening error, and closing error of IMRT should be less than 2.4 mm, 1.15 mm, and 0.97 mm, respectively. For VMAT, the shift error, opening error, and closing error should be less than 0.95 mm, 0.32 mm, and 0.38 mm, respectively. The dose sensitivity results obtained in this study can be used as a guide for patient-based quality assurance efforts. The position error of the MLC system had a significant impact on the gEUD of the SBRT technology. The MLC systematic error has a greater dosimetric impact on the VMAT plan than on the IMRT plan for SBRT, which should be carefully monitored.

Simulation of (16)O (n, p) (16)N reaction rate and nitrogen-16 inventory in a high performance light water reactor with one pass core.

The rate of activation of the isotope (16)O to (16)N in a typical HPLWR one pass concept was calculated using MCNP code. A mathematical model was used to track the inventory of the radioisotope (16)N in a unit mass of coolant traversing the system. The water leaving the moderator channels has the highest activity in the circuit, but due to interaction with fresh coolant at the lower plenum, the activity is downscaled. The calculated core exit activity is higher than values reported in literature for commercial boiling water reactors.