Bio-inspired Coatings with Advanced Properties from Natural Resources

项目目标：目标是开发具有先进性能（如附着力、气密性、超疏水性或拒油性）的生物基和仿生功能涂层，应用范围从活性物质的包装或微胶囊到自清洁表面。广泛使用的生物质材料，例如（纳米）纤维素，（纳米）木质素，（纳米）几丁质，结合其他天然成分，如树胶，蛋白质，肽，无机（纳米）颗粒，脂肪酸或蜡，将被利用，并按照自然的分层设计，我将修改和组合这些单独的构建块成超分子组件，以实现目标应用所需的性能。分子和超分子设计将由多尺度计算建模辅助，从密度泛函理论（DFT）计算到全原子和粗粒度分子动力学模拟。使用这些计算方法生成的数据可用于训练机器学习模型，从而加速材料发现和性能预测。在循环经济的概念中，新配方将基于天然成分，或可从农业食品工业获得的化合物（AINIA在该领域拥有广泛的专业知识），并且我将针对可以本质上设计为降解的材料，即设计的循环性。为了达到目标应用的适当性能，同时符合圆形和性能的自然原则，我们将首先考虑木质纤维素衍生物（例如，纤维素的微纤维，纳米木质素）作为涂层的核心成分。这些木质纤维素衍生物可以作为接收物或经过额外功能化后使用，遵循计算设计或理性直觉。此外，其他添加剂将包括在配方中以赋予额外的性能（例如，柔韧性，抗性）。这些添加剂的例子有树胶、蛋白质、多肽、无机颗粒、脂肪酸或蜡。提出了两条平行的研究路线：1。用于包装应用的生物基涂料，活性物质的微胶囊化和功能性食品级涂料-开发用于包装应用的涂料（基材：纸张），性能如氧气阻隔，水和/或拒油，或密封性能是必需的。此外，活性包装也是有意义的，抗菌物质必须加入到最终涂层中。这种后期涂层也可以作为功能性涂料应用于其他表面（例如，金属）。因此，对木质纤维素材料和涂层配方进行适当的改性将为其在成分、活性物质或香料等微胶囊化中的应用打开新的大门。为此，应该对天然聚合物进行改性以响应外部刺激（例如，温度、湿度、pH值）。这种刺激会触发微囊化物质的释放。2. 用于包装应用的生物粘合剂-工业寻求可用于例如层压应用（例如，纸基材料）的氧屏障生物粘合剂。这条研究路线将涉及木质纤维素衍生物的化学改性及其配方，以开发适合食品包装应用的生物粘合剂。生物系统，如贻贝线，富含儿茶酚官能团，或金属协调的生物聚合物可以提供灵感来指导设计过程。此外，利用计算模型，我们可以探索聚合物长度、聚合物链缠结或交联程度对粘合性能的影响，评估化学特征如何控制工作条件下材料的粘合或粘合失效。期望结果：可持续性和社会影响以及增强的功能。

Project Aims:The objective is the development of bio-based & bio-inspired functional coatings with advanced properties (e.g., adhesion, gas barrier, superhydrophobicity or oil repellency) for applications ranging from packaging or microencapsulation of active substances to self-cleaning surfaces. Widely available biomass materials, e.g., (nano)cellulose, (nano)lignin, (nano)chitin, in combination with other natural ingredients such as gums, proteins, peptides, inorganic (nano)particles, fatty acids, or waxes will be utilised and following Nature's hierarchical designs, I will modify & combine these individual building blocks into supramolecular assemblies that achieve the desired properties for the target applications. The molecular & supramolecular designs will be assisted by multiscale computational modeling, ranging from density functional theory (DFT) calculations to full-atomistic & coarse-grained molecular dynamics simulations. The data generated with these computational methods can be used to train machine learning models that will accelerate materials discovery and property predictions. Within the concept of circular economy, the new formulations will be based on natural ingredients, or compounds that could be obtained from the agrifood industry (an area in which AINIA has extensive expertise), & I will aim at materials that can be intrinsically designed for degradation, i.e., circularity by design. To achieve adequate properties for the target applications, while complying with natural principles of circularity and performance, we will initially consider lignocellulosic derivatives (e.g., microfibers of cellulose, nanolignin) as the core components of the coatings. These lignocellulosic derivatives can be used as received or after undergoing additional functionalization, following computational designs, or rational intuition. Furthermore, other additives will be included into the formulation to impart additional properties (e.g., flexibility, resistance). Examples of these additives are gums, proteins, peptides, inorganic particles, fatty acids, or waxes. Two parallel research lines are proposed: 1. Biobased coatings for packaging applications, microencapsulation of active substances & functional food-grade paints - to develop coatings useful for packaging applications (substrate: paper), properties such as oxygen barrier, water and/or oil repellency, or sealing properties are required. Moreover, active packaging is also of interest, & antimicrobial substances must be incorporated into the final coating. This later coating could also be adapted to be applied over other surfaces (e.g., metal) as a functional paint. Thus, adequate modification of lignocellulosic materials & coating formulations will open new doors for its use in the microencapsulation of ingredients, actives, or fragrances, amongst others. To this end, the natural polymers should be modified to respond to an external stimulus (e.g., temperature, humidity, pH). This stimulus will then act as a trigger for the release of the microencapsulated substance. 2. Bio-adhesives for packaging application - industry seeks for oxygen-barrier bio-adhesives that could be employed, for example, in lamination applications (e.g., paper-based materials). This line of research will deal with the chemical modification of lignocellulosic derivatives and its formulation to develop a bio-adhesive adequate for food packaging applications. Biological systems like mussel threads, rich in catechol functional groups, or metal coordinated biopolymers can provide inspiration to guide the design process. Furthermore, using computational modeling we can explore the effect of polymer length, polymer chains entanglement, or degree of crosslinking in the adhesive properties, evaluating how chemical features control the adhesive or cohesive failure of the material under working conditions.Desired outcomes: Sustainability & societal impacts & enhanced functionality.