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

1308728(菲尼)。本项目将评估使用分子动力学模拟来了解分子构象如何影响生物粘合剂的可行性。S的基本力学性能，包括它的模量、粘度和附着力。为了为建模提供最真实的分子结构信息，将使用PI最近开发的热化学液化和分馏方法生产具有特定机械性能的生物粘合剂。然后，利用XRD、NMR和AFM对生物胶粘剂中的化合物和分子结构进行表征。这些信息将用于发展分子模型的MD模拟。利用生物胶粘剂中鉴定的主要分子化合物来构建生物胶粘剂的分子结构。在实验室实验和分子模型的基础上，建立了生物胶粘剂的化学组成与其流变性的关系。这些知识将有助于确定控制生物胶粘剂力学行为的基本机制，包括附着力、断裂能和韧性。研究结果将进一步用于确定生物粘合剂中对机械行为有积极或消极影响的化合物。反过来，这可以提供关于如何控制蒸馏参数以生产具有特定流变学和机械特性的生物粘合剂的深入知识。该项目的成果可以支持使用美国每年生产的4020万吨猪粪来提供约2800万吨生物粘合剂。这种生物粘合剂可用于工业地毯、包装、土壤稳定、裂缝密封、屋顶和路面施工以及肥料涂层应用。这反过来又可以通过将粪便中的碳隔离到生物粘合剂中，同时将其氮、磷和钾用作无病原体的液体肥料，从而改善粪便管理实践。因此，该项目可以对农业和建筑部门产生重大的、积极的环境和经济影响。

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.