A computational mechanics model for producing molecular assembly using molecularly woven pantographs

The weave-based interlocking design has received considerable attention for preparing the patterned linkage of molecules via formation and dissociation of highly non-covalent bonds among molecules. Here, we design the mechanical behavior of a nanoscale pantograph structure in which tetraphenylethene derivatives are interlocked in the form of warp and weft strands in silico. The kinetics related to the width strain of the entire film are evaluated by quantifying the molecular-scale tilting deformation between the warp and weft strands following the inflow and outflow of methanol. The mechanical stiffness, structural durability, and deformation repeatability of the system caused by tightly interlocked molecular strands are investigated together. The cucurbituril hybrids present on the interface are successfully self-assembled into molecular bearings using the in-plane working stroke of the pantograph film.