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81.
Sai Venkatesh Pingali Hugh M. O’Neill Yoshiharu Nishiyama Lilin He Yuri B. Melnichenko Volker Urban Loukas Petridis Brian Davison Paul Langan 《Cellulose (London, England)》2014,21(2):873-878
Morphological changes to the different components of lignocellulosic biomass were observed as they occurred during steam pretreatment by placing a pressure reaction cell in a neutron beam and collecting time-resolved neutron scattering data. Changes to cellulose morphology occurred mainly in the heating phase, whereas changes in lignin morphology occurred mainly in the holding and cooling phases. During the heating stage, water is irreversibly expelled from cellulose microfibrils as the elementary fibrils coalesce. During the holding phase lignin aggregates begin to appear and they increase in size most noticeably during the cooling phase. This experiment demonstrates the unique information that in situ small angle neutron scattering studies of pretreatment can provide. This approach could be useful in optimizing the heating, holding and cooling stages of pretreatments to allow the exact size and nature of lignin aggregates to be controlled in order to enhance enzyme accessibility to cellulose and therefore the efficiency of biomass conversion. 相似文献
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Ryky Nelson Christina Ertural Janine George Volker L. Deringer Geoffroy Hautier Richard Dronskowski 《Journal of computational chemistry》2020,41(21):1931-1940
We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic-Structure Reconstruction (LOBSTER) for chemical-bonding analysis in periodic systems. LOBSTER is based on an analytic projection from projector-augmented wave (PAW) density-functional theory (DFT) computations (Maintz et al., J. Comput. Chem. 2013 , 34, 2557), reconstructing chemical information in terms of local, auxiliary atomic orbitals and thereby opening the output of PAW-based DFT codes to chemical interpretation. We demonstrate how LOBSTER has been improved by taking into account time-reversal symmetry, thereby speeding up the DFT and LOBSTER calculations by a factor of 2. Over the recent years, the functionalities have also been continually expanded, including accurate projected densities of states (DOSs), crystal orbital Hamilton population (COHP) analysis, atomic and orbital charges, gross populations, and the recently introduced k -dependent COHP. The software is offered free-of-charge for non-commercial research. 相似文献
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Cem B. Yildiz Kinga I. Leszczyska Sandra Gonzlez‐Gallardo Michael Zimmer Akin Azizoglu Till Biskup Christopher W. M. Kay Volker Huch Henry S. Rzepa David Scheschkewitz 《Angewandte Chemie (International ed. in English)》2020,59(35):15087-15092
Main group analogues of cyclobutane‐1,3‐diyls are fascinating due to their unique reactivity and electronic properties. So far only heteronuclear examples have been isolated. Here we report the isolation and characterization of all‐silicon 1,3‐cyclobutanediyls as stable closed‐shell singlet species from the reversible reactions of cyclotrisilene c‐Si3Tip4 (Tip=2,4,6‐triisopropylphenyl) with the N‐heterocyclic silylenes c‐[(CR2CH2)(NtBu)2]Si: (R=H or methyl) with saturated backbones. At elevated temperatures, tetrasilacyclobutenes are obtained from these equilibrium mixtures. The corresponding reaction with the unsaturated N‐heterocyclic silylene c‐(CH)2(NtBu)2Si: proceeds directly to the corresponding tetrasilacyclobutene without detection of the assumed 1,3‐cyclobutanediyl intermediate. 相似文献
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In the first part of this paper an experimental setup using Fourier-transform infrared spectroscopy (FTIR) in combination with a photoelastic modulator (PEM) for linear dichroism measurements is described. The second part shows the influence of PEM-amplitude and scan-velocity on the sensitivity of the instrument. The third part deals with the fringe-problem in the baselines of absorbance spectra and its influence on the determination of the linear dichroic ratio. 相似文献
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