Atomistic molecular dynamics simulations were performed to investigate the dependence of the self-diffusivity of liquid carbon tetrachloride (CCl4) confined in pillared pore materials on the pore width, porosityand the surface heterogeneityof the solid walls. The simulated results show that the self-diffusivityof liquid CCl4 does not increase monotonicallywith the pore width, but in an cillatorymanner to approach the bulk diffusivity. Moreover, the presence of activated sites characterizing the surface heterogeneity and the pillars reduces the self-diffusivityof liquid CCl4 confined in pillared pores. The effects of these factors on the self-diffusivityof fluids should be taken into account when a porous nanomaterial is designed or chosen for a certain process, in addition to their effects on other properties such as the adsorption capability.

The BeHeþn clusters with n=1-12 were investigated by ab initio calculations at the level of MP2 (full)/6-311+G (2d, 2p). All the most stable geometric structures were obtained. It is found that the first solvation shell around the beryllium ion core is completed at n=12, and the mechanism of cluster forming can be explained in terms of the solvated ion core model. The effects of basis set superposition error (BSSE) correction and zero-point vibrational energy (ZPE) correction to the energies were considered in the calculations.

Aqueous liquefaction of Cunninghamia lanceolata, Fraxinus mandshurica, Pinus massoniana Lamb. and Populus tomentosa Carr. was carried out in an autoclave in the reaction temperature range of 553. 15-633. 15 K, where both non-catalytic and catalytic liquefaction were performed. The experimental results show that the lignin content has a large effect on the yield of liquefaction products in the noncatalytic liquefaction. The addition of K2CO3 as a catalyst can significantly reduce the residue yield for all the woods tested, while its effect on the heavy oil yield becomes weaker with decreasing amounts of lignin. The present study shows that a heavy oil yield of 30% coupled with a residue yield of less than 10% can be obtained for all the wood samples tested in the catalytic liquefaction.

A modified adjacency matrix was developed to delineate the chemical graph of a compound, in which the element aii along the diagonal of the matrix reflects the numbers of the lone-pair electrons and

The SAFT equation of state (EOS) combined with a one-parameter mixing rule was used to evaluate the capability of the SAFT approach for modeling the solubility of solid aromatic compounds in supercritical fluids (SCFs) with cosolvents. Binary interaction parameters were obtained by fitting the phase equilibrium data of the constituent binary systems. The SAFT EOS was used to predict the solubility of solids in carbon dioxide with cosolvents for five systems, and the overall average absolute relative deviation (AARD) was 20.43%. For the other 11 systems, the binary interaction parameters between the solids and the cosolvents were obtained by fitting the ternary solubility data, and the overall AARD was 16.45%. Comparison with the PRSV EOS showed that the SAFT EOS was superior in terms of both prediction and correlation. The present work demonstrates that the SAFT approach is useful for modeling the solubility of solids in SCFs with cosolvents with reasonable accuracy.