Molecular recognition during crystallization of helical polymers -Toward new computational schemes-

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In this project, we have explored the molecular mechanism of crystallization in helical polymers having large pendant groups, such as iPP, where remarkable feat of chirality selections is known to be operative. Our goal is extremely difficult to reach, just like that of prediction of protein folding. We here adopted a stepwise approach, starting from assuming the molecules to be rigid. We found that the rigid molecules show clear crystallization with definite chirality selection. Then we extended our molecular model into a fully flexible one, where we studied detailed interchain and intrachain cooperative ordering during crystallization from the melt, in which we have taken advantage of very fast crystallization in the molecular systems of both isochiral chains and oriented amorphous state.