树脂掺杂丁腈橡胶基杂化阻尼材料构效关系的分子模拟研究

Rubber damping materials play a great role in the development of novel materials because they are ideal for reducing unwanted noise and prevent vibration fatigue failure. Compared with the rubber damping materials used the traditional methods for design and preparation, molecular dynamics (MD) simulation are used to investigate microscopic damping mechanism and establish the quantitative structure-performance relationships at the molecular level, making the preparation process economical and efficient. Through MD simulation and experimental methods, we expect to establish correlations between the microstructure and the damping properties of hindered phenol (amine)/rubber/resin ternary hybrid materials. Specific include: by constructing the proper models for multi-component complex system, MD simulation can be used to quantitatively calculate the number of hydrogen bonds, investigate glass transition range, study the fractional free volume, characterize the energy, as well as establish correlations with macroscopic performance. We quantitative study the effects of temperature and pressure on the macro properties. Then, a series of experiments were used to validate the simulation results, summarizing the optimum design rules and methods of the rubber damping materials. The project chooses ternary hybrid polymer materials as the research object, making the topic selection frontier and pertinence. We study the basic research of the hot topics in the environment and functional material areas by combining the MD simulation and experimental method, showing multidisciplinary cross and the permeability. This project reveals the fundamental mechanism of rubber damping materials, and provides a theoretical guidance for the optimization design of high damping rubber materials.

用橡胶阻尼材料进行减振降噪处理是缓解噪声和振动污染的有效途径。与橡胶阻尼材料传统的研发方法相比，分子模拟技术的应用可以从分子层面探索微观机理、量化研究结构-性能关系，使研发过程经济、高效。本项目采用分子模拟与实验相结合的方法，研究受阻酚（胺）/橡胶/树脂三元杂化橡胶阻尼材料的结构-性能关系及其规律。具体包括：开发多组分复杂体系的模型构建方法；量化研究氢键数量、玻璃化转变区间、自由体积、能量等微观性质与材料宏观性能的关系；定量研究温度、压力对材料宏观性能的影响；利用实验进行分析验证，总结优化橡胶阻尼材料设计的规律及方法。本项目选择三元杂化高分子材料为研究对象，在选题上具有前沿性和针对性，采用分子模拟与实验相结合的方法来考虑环境和功能化材料领域热门问题的基础研究，在研究内容上具有多学科交叉与渗透性。本项目揭示橡胶阻尼材料阻尼性能增加的微观机理，为优化高性能橡胶阻尼材料的制备奠定理论基础。

采用分子模拟和实验结合的手段对受阻酚（胺）/橡胶/树脂三元杂化橡胶阻尼材料的微观结构进行分析，并建立了与宏观阻尼性能的量化关系。研究主要包括以下三个方面：1、复杂三元杂化阻尼材料体系分子模型构建。从微观层面，采用分子模拟构建了不同体系、不同配比的受阻酚（胺）/橡胶/树脂三元杂化橡胶阻尼材料模型，并计算了体系的氢键种类和数量、结合能与自由体积分数，从宏观分析，采用红外、扫描电子显微镜、动态力学性能分析了体系的相容性、氢键和阻尼性能；2、量化分析了三元杂化橡胶阻尼材料微观结构参数对宏观阻尼参数的影响，建立了二者之间的内在关联。采用线性回归分析了氢键数量、结合能和自由体积分数与阻尼参数之间的量化关系，建立了以氢键数量、结合能和自由体积分数为自变量，以阻尼参数为因变量的多元线性拟合方程，可通过计算微观结构参数预测三元杂化阻尼材料的阻尼性能；3、对不同受阻胺添加下橡胶/树脂基体的阻尼性能进行分析。受阻胺的添加可以提高基体在高温下的阻尼性能，扩宽高温阻尼温域范围。研究了不同温度不同压力下的三元杂化阻尼材料的动态力学性能。这项工作可以帮助我们更好地理解受阻酚（胺）/橡胶/树脂三元杂化阻尼材料的微观结构-阻尼性能关系，对制备高性能阻尼橡胶复合材料提供理论指导。