COSMO-RS-Based Methods for Improved Modelling of Complex Chemical Systems (Paperback)

Lingua: inglese

Editore: Verlag G. Mainz, 2019

3958862888 / 9783958862883

Da: Grand Eagle Retail, Bensenville, IL, U.S.A.Grand Eagle Retail

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Paperback. The conductor-like screening model for realistic solvation (COSMO-RS) is applied to study three case studies of complex chemical systems. In the first chapter, cellulose solubility in ionic liquid (IL) solvents is considered and a molecular model for cellulose is presented for the calculation of its solubility in ILs and their mixtures with organic molecular solvents. The model is based on cellobiose units which were themselves obtained by a conformation search for a cellotetraose unit. The conformations that make up the model hence can take into account interactions of a dissolved cellulose repeating unit while making sure that the conformations are so that the repeating unit resembles a unit in the middle of a cellulose chain. It is shown that the model contains representations of all of intra-molecular hydrogen bonds as well as open hydrogen bonding sites for accepting inter-molecular ones witnessed experimentally. Relative cellulose solubilities in IL systems with cations [Amim], [Apyr], [C2OHmim], [C2OHpyr], [C2OC1mim], and [C4mim] and anions [Cl], [Br], [N(CN)2], [CH3CHOHCOO], [CH3COO], [HOCH2COO], [(C6H5)COO], [H2NCH2COO], [C2N3], [(C2H5)2PO3OH] and [HCOO] have been studied. In addition, cellulose solubility in mixtures of [C2mim][CH3COO] and 14 molecular solvents could be reproduced. Finally, a solvent screening over a large database of cation/anion pairs was carried out, providing for a design and discovery guide pertaining to novel IL systems for cellulose dissolution. Shipping may be from multiple locations in the US or from the UK, depending on stock availability.…

Codice articolo 9783958862883

Titolo
COSMO-RS-Based Methods for Improved Modelling of Complex Chemical Systems (Paperback)
Autore
Dr Peyman Yamin
Editore
Verlag G. Mainz
Anno di pubblicazione
2019
Condizione
new
Rilegatura
Paperback
Lingua
inglese
ISBN 10
3958862888
ISBN 13
9783958862883

Grand Eagle Retail

Bensenville, IL, U.S.A.

Venditore con 5 stelle

Venditore AbeBooks dal 12 ottobre 2005

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