Theoretical Methods of Modeling of Conformational Properties of Cellulose and its Derivatives

One of the basic trends of modern studies of the physical chemistry of polymers is the wider application of modeling because the choice of corresponding models, their analysis, and optimization is performed on the basis of extensive use of computers [5, 126, 127]. This is specially important since cellulose does not form true solutions and all experimental data dealing with its conformation in solution have been obtained for solutions of cellulose derivatives, esters in particular (see Chap. 5). It is of great interest in this connection to develop the computing for reliable determination of corresponding parameters. Although the practical realization of such methods is difficult due to the very complex nature of the object of investigation, only these methods enable us to produce information about the conformation of cellulose itself, since there are no other ways of obtaining these data. The validity of this conclusion is confirmed so far by a few data related to some linear and cyclic macromolecules [128–134]. This also follows from the results related to the problem of conformation of the isolated cellulose coil (see Chap. 4).