I am looking for help to calculate how many water molecules are incorporated into the structure of fructan. We want to apply polymer density functional theory (DFT) for prediction and description of the molecular conformations of polymer – fructan with consideration of the effects of chain stiffness. We conducted experiments and have information about the quantity of water incorporated. We want to compare our result from the experiment with available method DFT. Finally, we want to establish a connection between polymer microstructure and function.
Prior calculations, please read the several chapters (e.g. water and fructan structure) of this book.
Science and Technology of Fructans - Michio Suzuki, N. Jerry Chatterton - Google Books.html
Good luck
JRG
Thank you very much for this suggestion. Did you mean any particular section of the book?
I have recently published paper about fructans structure characterization and its properties
Article Fermentation parameters and conditions affecting levan produ...
which is the starting point for the question I have asked.
Dear Marcin,
thank you for your fast answer. I consulted the book via google. I gave "water in fructan structure" and earned a lot of hits (among them this book) the last days.
Perhaps there are Infos about quantum chemical calculations in it.
Good luck
JRG
- Badges
- Science topic