J. Appl. Cryst.の発刊に際して

Recycling and recovery routes of plastic solid waste (PSW): A review

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Pyrolysis is one of the thermochemical technologies for converting biomass into energy and chemical products consisting of liquid bio-oil, solid biochar, and pyrolytic gas. Depending on the heating rate and residence time, biomass pyrolysis can be divided into three main categories slow (conventional), fast and flash pyrolysis mainly aiming at maximising either the bio-oil or biochar yields. Synthesis gas or hydrogen-rich gas can also be the target of biomass pyrolysis. Maximised gas rates can be achieved through the catalytic pyrolysis process, which is now increasingly being developed. Biomass pyrolysis generally follows a three-step mechanism comprising of dehydration, primary and secondary reactions. Dehydrogenation, depolymerisation, and fragmentation are the main competitive reactions during the primary decomposition of biomass. A number of parameters affect the biomass pyrolysis process, yields and properties of products. These include the biomass type, biomass pretreatment (physical, chemical, and biological), reaction atmosphere, temperature, heating rate and vapour residence time. This manuscript gives a general summary of the properties of the pyrolytic products and their analysis methods. Also provided are a review of the parameters that affect biomass pyrolysis and a summary of the state of industrial pyrolysis technologies.

Lignocellulosic biomass pyrolysis: A review of product properties and effects of pyrolysis parameters

https://eprints.ncl.ac.uk/file_store/production/162122/B5324BA5-F503-4BE9-947E-6F7ED01AAD04.pdf

Synthesis of cyclic carbonates from epoxides and CO2

Glycolysis of poly(ethylene terephthalate) catalyzed by ionic liquids

Fe-containing magnetic ionic liquid as an effective catalyst for the glycolysis of poly(ethylene terephthalate)

Degradation of poly(ethylene terephthalate) using ionic liquids

An efficient Lewis acid/base catalyst composed of ZnCl2 and phosphonium halide ([PR1R2R3R4]X-+(-); X = Cl, Br, I) was developed and showed high activity and selectivity for the coupling reaction of CO2 and epoxide under the mild conditions. The effects of reaction temperature, CO2 pressure, various compositions of the catalysts have been investigated systematically. It was found that a 96.0% conversion of propylene oxide (PO) and high turnover frequency (TOF) value (4718.4h(-1)) could be achieved in the presence of ZnCl2/PPh3C6H13Br (molar ratio = 1:6) at a low constant pressure of CO2 (1.5 MPa) and mild temperature (120 degrees C) without any organic solvents, the catalyst was also proved to be applicable to other terminal epoxides. Additionally, the catalyst could be reused with little loss of catalytic activity after five times. (c) 2006 Elsevier B.V. All rights reserved.

Zengxi Li

Papers

Glycolysis of poly(ethylene terephthalate) catalyzed by ionic liquids

Fe-containing magnetic ionic liquid as an effective catalyst for the glycolysis of poly(ethylene terephthalate)

Degradation of poly(ethylene terephthalate) using ionic liquids

ZnCl2/phosphonium halide: An efficient Lewis acid/base catalyst for the synthesis of cyclic carbonate

Characterization of the regenerated cellulose films in ionic liquids and rheological properties of the solutions