PREDICTION OF POLYMERS WITH SEVERAL OPTIMAL PHYSICAL-PROPERTIES

First a brief review is given of the ab initio Hartree-Fock and correl ation corrected band structure calculation methods of periodic 1D and 2D polymers. In the 1D case, the extension of the theory to disordered chains leading to the calculation of variable range hopping conductiv ity of some native proteins is also outlined. In the cases of the grou nd state properties of (SN)(x), for the vibrational and excitonic spec tra of organic - and biopolymers good agreement could be obtained with experiment. The same has been achieved for the fundamental gap of dif ferent organic polymers, for the bulk modulus of polyethylene and for the hopping conductivity along their main chains of insulin and lysozy me. These examples demonstrate that if one applies sophisticated enoug h theoretical metohods, any kind of physical property of any kind of p eriodic or non-periodic quasi-1D polymer can be computed in good agree ment with experiment. This opens up the possibility to predict polymer s with optimal 3-5 non-related properties from a family of polymers wi th a huge number of members. The prediction of such ''tailor-made'' po lymers is of course of large practical importance. It is discussed tha t such a theoretical approach to find polymers with 4-5 optimal proper ties is much less expensive (and it will be still less expensive in th e future) than the classical procedure to synthetize and measure the p roperties of a larger number of polymers.