Molecular gels are formed by supramolecular assembly of low molecular-mass organic gelators (LMOG) in organic solvents. These molecular gels find numerous application including drug delivery, scaffold for tissue engineering, environmental remediation, etc. Despite significant advances made in the field, our understanding of how gelator molecules lead to complex self-assembled fibrillar network (SAFIN) is rather poor. Here, we present molecular dynamics simulation results that provide insights in the early stage assembly of self-assembled fibrillar network (SAFIN) of selected LMOGs in organic solvents. This molecular dynamics study employs atomistic force fields and uses steered molecular dynamics (SMD) to investigate different stages of evolution of SAFIN.  To validate our approach in molecular gel system, sol/gel transition temperature has been calculated by measuring specific volume of gel at different temperatures. The calculated gelation temperatures are in excellent agreement with the experiments.

Molecular dynamics study of self-assembly of low molecular mass organic gelators

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.