1,2,3-Tri(9-anthryl)benzene. Photophysical Properties and Solid State Intermolecular Interactions of Radially Arranged, Congested Aromatic π-Planes

We report the Negishi coupling based synthesis of 1,2,3-tri(9-anthryl)benzene derivatives, containing three radially arranged anthracenes in a π-cluster. In the crystalline state of the unsubstituted derivative, intermolecular π-π and CH-π interactions between the anthracene units drive the formation of a two-dimensional packing structure. Owing to though-space π-conjugation between anthracene units, the substances have unique electronic properties. The excited state dynamic behavior occurring between the three radially arranged anthracene moieties, such as exciton localization/delocalization, was elucidated by means of transient absorption measurements and quantum chemical calculations. Interestingly, even though the three anthracenes are closely oriented with a ca. 3.0 Å distances between their C-9 positions, exciton localization on two anthracene units is energetically favorable because of the flexible nature of the radially arranged aromatic rings.

Molecular and Crystal Structure of a Chitosan−Zinc Chloride Complex

We determined the molecular and packing structure of a chitosan–ZnCl2 complex by X-ray diffraction and linked-atom least-squares. Eight D-glucosamine residues—composed of four chitosan chains with two-fold helical symmetry, and four ZnCl2 molecules—were packed in a rectangular unit cell with dimensions a = 1.1677 nm, b = 1.7991 nm, and c = 1.0307 nm (where c is the fiber axis). We performed exhaustive structure searches by examining all of the possible chain packing modes. We also comprehensively searched the positions and spatial orientations of the ZnCl2 molecules. Chitosan chains of antiparallel polarity formed zigzag-shaped chain sheets, where N2···O6, N2···N2, and O6···O6 intermolecular hydrogen bonds connected the neighboring chains. We further refined the packing positions of the ZnCl2 molecules by theoretical calculations of the crystal models, which suggested a possible coordination scheme of Zn(II) with an O6 atom.

Inhibition of temperature runaway phenomenon in the Sabatier process using bed dilution structure: LBM-DEM simulation

The Sabatier process is promising for carbon dioxide utilization and energy storage. However, the serious problem that limits more comprehensive industrial applications is catalyst deactivation due to the temperature runaway phenomenon. The inert particle dilution approach, including the mixing dilution method and layered dilution method is applied to solve this problem. Based on the lattice kinetic scheme-lattice Boltzmann method (LKS-LBM), the effects of three parameters in bed dilution structure reconstructed by the discrete element method (DEM) on temperature distribution and carbon conversion rate were discussed, so as to investigate the relationship between packing structure and temperature distribution. Furthermore, numerical results indicated that an optimal bed dilution structure, which not only can control the peak temperature below the critical temperature to avoid coking and sintering of catalyst, but also can improve the carbon conversion rate by almost 18% compared with the structure without dilution under the same circumstance.

Effect of Pebble Size Distribution and Wall Effect on Inner Packing Structure and Contact Force Distribution in Tritium Breeder Pebble Bed

In the tritium breeding blanket of nuclear fusion reactors, the heat transfer behavior and thermal-mechanical response of the tritium breeder pebble bed are affected by the inner packing structure, which is crucial for the design and optimization of a reliable pebble bed in tritium breeding blanket. Thus, the effect of pebble size distribution and fixed wall effect on packing structure and contact force in the poly-disperse pebble bed were investigated by numerical simulation. The results show that pebble size distribution has a significant influence on the inner packing structure of pebble bed. With the increase of the dispersion of pebble size, the average porosity and the average coordination number of the poly-disperse pebble bed gradually decrease. Due to the influence of the fixed wall, the porosity distribution of the pebble bed shows an obvious wall effect. For poly-disperse pebble bed, the influenced region of the wall effect gradually decreases with the increase of the dispersion of pebble size. In addition, the gravity effect and the pebble size distribution have an obvious influence on the contact force distribution inside the poly-disperse pebble bed. The majority of the contact force are weak contact force that is less than the average contact force. Only a few of pebbles have strong contact force that is greater than average contact force. This investigation can help in analyzing the pebble crushing characteristics and the thermal hydraulic analysis in the poly-disperse tritium breeder pebble bed.