Title: Application of a Bottom-Up Approach to Study Bio-Adhesives’ Molecular Conformation

Presenter: Elham Fini

Affiliation: North Carolina A&T State University

Abstract: Funding for this EAGER project is sought. The study is to evaluate the feasibility of using molecular dynamics simulation to understand how molecular conformation affects bio-adhesive’s basic mechanical behavior, including its modulus, viscosity, and adhesion. To provide most realistic molecular structural information for modeling, bio-adhesive with specified mechanical properties has been produced using thermochemical liquefaction and fractionation. Then chemical compounds and the molecular structure of bio-adhesive will be characterized using XRD, NMR and AFM. This information has been use to develop the molecular model for MD simulation. The molecular structure of bio-adhesive was constructed using the geometric parameters and the graphic resources of the Materials Studio (version 5) program. The structures were initially minimized by Reax-FF reactive force field in LAMMPS. After constructing the atomistic models, I conducted computation experiments under NVT ensemble at 300 K. It was found that presence of bio-binder molecules changes asphalt molecules’ chain conformation, hindering the pi-pi stacking of asphalt molecules by developing intermolecular forces with asphalt molecules’ side chains.