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

EAGER：应用自下而上的方法研究生物粘合剂分子构象

• 批准号: 1308728
• 负责人: Elham Fini
• 金额: $ 14.36万
• 依托单位: North Carolina Agricultural & Technical State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1308728&HistoricalAwards=false
• 关键词: EAGER; Application; Bottom; up; Approach

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.

1308728（菲尼）。该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基本机械行为（包括其模量、粘度和粘附力）的可行性。为了为建模提供最真实的分子结构信息，将使用热化学液化和分馏（PI 最近开发的一种方法）生产具有特定机械性能的生物粘合剂。然后，利用 XRD、NMR 和 AFM 对生物粘合剂中的化学成分和分子结构进行表征。该信息将用于开发 MD 模拟的分子模型。生物粘合剂的分子结构将使用生物粘合剂中确定的主要分子化合物来构建。根据实验室实验和分子模型的结果，将建立生物粘合剂的化学组成与其流变学之间的关系。这些知识将有助于确定控制生物粘合剂机械行为的基本机制，包括粘合力、断裂能和韧性。结果将进一步用于确定生物粘合剂中对机械行为产生积极或消极影响的化合物。反过来，这可以提供有关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利用美国每年产生的4020万吨猪粪来供应约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。反过来，这可以通过将粪便中的碳封存到生物粘合剂中来改善粪便管理实践，同时使用其中的氮、磷和钾作为无病原体液体肥料。因此，该项目可以在以下方面产生重大、积极的环境和经济影响：农业和建筑业。