The prediction of technical polymer structures can be based on the group contribution method p.e. with the approach of van Krevelen or of Askadski. Is there anybody who has experience in using or developing software tools to predict structures which might be suitable to realize extraordinary properties?
"CHEOPS" manufactured by Million Zillion Software Inc. can automatically generate plenty of polymer structures (from different classed by your choice) with predefined set of properties (with up to 200 properites). It is not just another Material Studio. Prof. Askadskii showed me how it works, but unfortunately, it is allmost impossbile to find this soft in Internet. Try to contact Prof. Askadskii directly - this can help.
If you are looking to approach the problem from an atomistic scale you could use DO software, such as SIESTA, QUANTUM EXPRESS, and others.
The MedeA software might be helpful. You may want to check www.materialsdesign.com
Materials Studio is also a powerful software with several modules , take a look :
http://accelrys.com/products/materials-studio/
If you want properties outside of the normal range, you should not use group contributions since these are based on properties of known polymers and are not valid outside that range. If you use an atomistic model, this will give you an idea of molecular properties but the route from that to macroscopic physical properties is very long and difficult. You would need a supercomputer to get reasonably trustworthy results. Even these will not consider factors such as molecular weight or processing conditions which can affect such properties strongly..
Materials Studio from Accelrys offers force field methods (Forcite) or QSAR (Synthia) for predicting polymer properties
The approach/tool of choice will depend very much on the property you are after, so you should indicate which is your target property.
COSMO-RS theory in combination with modern density functionals can be used for example to compute polymerization rate constants:
http://dx.doi.org/10.1002/mren.200900034
COSMO-RS may also be used for the prediction of sorption and partitioning of solutes in a variety of polymers:
http://pubs.acs.org/doi/abs/10.1021/ac200733v
The approach and the quality of the prediction will of course also depend on the polymer itself, i.e. linear versus branched or being cross-linked, its MW distribution etc., depending on the kind of polymer there are still a lot of properties which are just not properly predictable.
"CHEOPS" manufactured by Million Zillion Software Inc. can automatically generate plenty of polymer structures (from different classed by your choice) with predefined set of properties (with up to 200 properites). It is not just another Material Studio. Prof. Askadskii showed me how it works, but unfortunately, it is allmost impossbile to find this soft in Internet. Try to contact Prof. Askadskii directly - this can help.
Dear Research,
The Schrodinger Inc. (schrodinger.com) has many products for material area. However, for instance, if you need to do a research using spectroscopy IV or Raman, you can "extract a fragment" of your polymer so it can represent the polymer as a whole. To know if it represents the full polymer, the theoretical spectra IV and Raman have to be according to the experimental spectra. Thus, you can use the fragment in your research trying to find answers for the polymer as a whole.
I suggest the Gaussian program for theoretical calculations IR and Raman
Thanks very much.... all answers are very helpful and I will check the given information. It might be, that I come back with further questions in the same context.
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