Abstract
Molecular conformations significantly influence the properties of materials. Both internal interactions as well as external impacts can trigger conformational revamping of molecules. By employing molecular dynamics simulations, here we have investigated shift in conformational motifs of n-alkanes confined within a minuscule hydrophobic cavity of self-sustaining capsular assembly of two capped carbon nanotubes. Depending upon relative host-guest dimensions, encapsulated n-alkanes depict either coiling or uncoiling with further adoption of gauche-rich helical structure or trans-dominated extended configuration. Mutual alkane-CNT and CNT-CNT vdw interactions along with the favorable dehydration of their hydrophobic surfaces drive the formation and sustenance of self-assembly. Further segregation of atomistic-level energetic interactions between host-guest molecules revealed that twisting in longer n-alkanes induces a dihedral strain giving an entropic penalty to the strength of formation of self-assembly, which however gets compensated by enhanced vdw interactions between n-alkanes and aromatic surfaces of capped nanotubes.
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