EAGER: Application of a Bottom-up Approach to Study Bio-adhesives Molecular Conformation

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1308728 (Fini). This project will 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 the most realistic molecular structural information for modeling, a bio-adhesive with specified mechanical properties will be produced using thermochemical liquefaction and fractionation, a method recently developed by the PI. Then, the chemical compounds in and the molecular structure of bio-adhesive will be characterized using XRD, NMR and AFM. This information will be used to develop the molecular model for MD simulation. The molecular structures of bio-adhesive will be constructed using the major molecular compounds identified in the bio-adhesive. Based on the results of the laboratory experiments and the molecular models, the relation between the chemical make-up of bio-adhesive and its rheology will be established. Such knowledge will help identify the fundamental mechanisms which control the mechanical behavior of bio-adhesives including adhesion, fracture energy and toughness. The results will be further used to determine the chemical compounds in bio-adhesives which positively or negatively affect mechanical behavior. This, in turn, can provide in-depth knowledge on how distillation parameters should be controlled in order to produce bio-adhesives with specified rheology and mechanical characteristics. The outcome of this project could support the use of the 40.2 million tons of swine manure produced annually in the U.S. to supply about 28 million tons of bio-adhesive. This bio-adhesive can be used for industrial carpeting, packaging, soil stabilization, crack sealing, roofing and pavement construction as well as fertilizer coating applications. This, in turn, can improve manure management practices by sequestering carbon from manure into bio-adhesive while using its nitrogen, phosphorus and potassium as a pathogen-free liquid fertilizer.Therefore, the project can lead to major, positive environmental and economic impacts in both the agricultural and construction sectors.