双功能催化剂上四氢萘加氢裂化生成单环芳烃的反应网络研究

Conversion of LCO (light cycle oil) to BTX (benzene, toluene, and xylene) is an economically valuable method for refineries. However, this approach still faces difficulties as the main reactions are not clearly understood. Here we study the detailed hydrocracking pathway of typical reactants, 1-methylnaphthalene and tetralin, through molecular simulations and experiments to improve our understanding of the conversion process of LCO to BTX. Molecular simulations demonstrate that the rate-determining step is the isomerization pathway of six-membered ring to five-membered ring in tetralin as its activation energy (ΔEa) is the highest among all the reactions and the order of ΔEa of reactions is isomerization > ring-opening ≈ side-chain cleavage. The results of experiments show that with the increase in reaction depth, i.e., through a high temperature (350 – 370 °C) and low LHSV (4.5 – 6.0 h−1), isomerization, ring-opening, and side-chain  cleavage reactions occurred, thus improving the selectivity and yield of alkyl aromatics.     

Influence of thermal runaway in styrene–acrylonitrile bulk copolymerization revealed by computational fluid dynamics modeling

The computational fluid dynamics (CFD) and kinetic-based moment methods coupled approach is adopted to simulate the bulk copolymerization of styrene–acrylonitrile (SAN) in a stirred tank reactor. Numerical simulations are carried out to investigate the impacts of impeller speed, monomer ratio, initiator ratio, and initial reaction temperature on the copolymerization process and product properties. Particularly, the Chaos theory is selected as a criterion for evaluating the occurrence of the thermal runaway. The Flory's and Stockmayer's distributions are employed to calculate chain length distribution and copolymer composition distribution of copolymer. The simulation results highlight that the appearance of thermal runaway can be postponed by properly increasing the rotation speed, decreasing the initiator loadings, initial acrylonitrile contents and initial reactor temperature. Furthermore, significant differences exist in the product properties that predicted by the ideal and non-ideal models, which demonstrates that the temperature heterogeneity plays a crucial role in SAN copolymerization. This study could offer references for the safe operation and design of polymerization processes.     

Comparative analysis of the determinants of fees charged by fee-based homes for the elderly in urban and suburban areas

This study contributes to establishing the payment function of fee-based homes for the elderly. Disclosure statements from such homes for the elderly in selected urban and suburban cities in Fukuoka Prefecture, Japan—considered a typical prefecture with adjoining urban and suburban areas—were examined. The study compared the determinants of the amounts charged by the homes based on the distinct geographic features of urban and suburban areas. The hedonic price model was combined with a two-stage least squares regression to determine the determinants of lump-sum and monthly payments. We found that the factors that influence monthly payments in urban areas include distance to a park, distance to the coast, meals offered, number of care staff, and initial lump-sum payment. In contrast, factors such as room size, distance to a bus stop, distance to a park, and the number of night staff influence monthly payments in suburban areas. We conclude that the surrounding landscape has a greater influence on monthly payments in urban areas than in suburban areas. Moreover, in suburban areas, the number of night staff has a substantial impact on monthly payments. The results can help provide investment suggestions in certain cases depending on the amount of investment capital.

     

Simulations of NBI fast ion loss in the presence of toroidal field ripple on EAST

NBI fast ion losses in the presence of the toroidal field ripple on EAST have been investigated by using the orbit code GYCAVA and the NBI code TGCO. The ripple effect was included in the upgraded version of the GYCAVA code. It is found that loss regions of NBI fast ions are mainly on the low field side near the edge in the presence of ripple. For co-current NBIs, the synergy effect of ripple and Coulomb collision on fast ion losses is dominant, and fast trapped ions located on the low field side are easily lost. The ripple well loss and the ripple stochastic loss of fast ions have been identified from the heat loads of co-current NBI fast ions. The ripple stochastic loss and the collisioninduced loss are much larger than the ripple well loss. Heat loads of lost fast ions are mainly localized on the right side of the radio frequency wave antennas from the inside view toward the first wall. For counter-current NBIs, the first orbit loss due to the magnetic drift is the dominant loss channel. In addition, fast ion loss fraction with ripple and collision for each NBI linearly increases with the effective charge number, which is related to the pitch angle scattering effect.     

Optimized Biocatalytic Synthesis of 2-Selenopyrimidine Nucleosides by Transglycosylation**

Selenium-modified nucleosides are powerful tools to study the structure and function of nucleic acids and their protein interactions. The widespread application of 2-selenopyrimidine nucleosides is currently limited by low yields in established synthetic routes. Herein, we describe the optimization of the synthesis of 2-Se-uridine and 2-Se-thymidine derivatives by thermostable nucleoside phosphorylases in transglycosylation reactions using natural uridine or thymidine as sugar donors. Reactions were performed at 60 or 80 °C and at pH 9 under hypoxic conditions to improve the solubility and stability of the 2-Se-nucleobases in aqueous media. To optimize the conversion, the reaction equilibria in analytical transglycosylation reactions were studied. The equilibrium constants of phosphorolysis of the 2-Se-pyrimidines were between 5 and 10, and therefore differ by an order of magnitude from the equilibrium constants of any other known case. Hence, the thermodynamic properties of the target nucleosides are inherently unfavorable, and this complicates their synthesis significantly. A tenfold excess of sugar donor was needed to achieve 40−48 % conversion to the target nucleoside. Scale-up of the optimized conditions provided four Se-containing nucleosides in 6–40 % isolated yield, which compares favorably to established chemical routes.     

高压气淬设备与工艺

简要介绍了气体淬火介质及ECM气体淬火设备的特性,同时介绍了ECM气体分级淬火工艺的原理,并结合实际生产案例,论述了分级气淬工艺较普通气淬工艺的优越性。