Dynamic Molecular Shape Analysis of Configurational Transitions Associated with Melting and Premelting of n-Alkane Chains

摘要: We present and discuss an improved approach to modeling some aspects of the melting transitions in alkanes, based on use single-chain shape descriptors. These descriptors characterize interplay between molecular chain flexibility as a function temperature. In particular, we provide detailed analysis mean (dynamic) single alkane chains at point By using known points, our aim is test whether one can estimate length exhibiting first premelting transition. To this end, have determined number carbon atoms required produce liquidlike conformations whose average same that typical conformer phase. Our results agree closely with experiments, indicating transition takes place nonane (n = 9). believe may avenue extend descript...