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、气体阻隔性、超疏水性或排油性)的生物基和受生物启发的功能涂料，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)甲壳素，以及其他天然成分，如树胶、蛋白质、多肽、无机(纳米)颗粒、脂肪酸或蜡，将被利用，并遵循自然的分层设计，我将修改和组合这些单独的构建块，使其成为超分子组件，从而实现目标应用所需的特性。分子和超分子的设计将得到多尺度计算建模的辅助，包括从密度泛函理论(DFT)计算到全原子和粗粒度分子动力学模拟。用这些计算方法产生的数据可以用来训练机器学习模型，从而加速材料发现和性能预测。在循环经济的概念下，新的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在这一领域拥有广泛的专业知识)，我将瞄准能够内在设计用于降解的材料，即通过设计实现循环。为了获得目标应用的足够性能，同时符合圆整性和性能的自然原则，我们将首先考虑将木质纤维素衍生物(例如，纤维素微纤维、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在收到时使用，也可以在经过额外的官能化、计算设计或理性直觉后使用。此外，配方中还将加入其他添加剂，以赋予更多的性能(例如，柔韧性、耐受性)。这些添加剂的例子有口香糖、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.包装应用的生物基涂料、活性物质的微胶囊化和功能食品级涂料--以开发用于包装应用的涂料(基材：纸)、阻氧性、憎水性和/或防油性或密封性。此外，活性包装也很重要，必须在最终涂层中加入抗菌物质。这种后一种涂层也可以适用于其他表面(例如，金属)上，作为功能性涂料。因此，对木质纤维材料和涂料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中的使用打开新的大门。为此，应对天然聚合物进行修饰，使其对外界刺激(如温度、湿度、pH)作出反应。然后，这种刺激将作为微囊化物质释放的触发器。2.用于包装应用的生物粘合剂--工业寻找可用于例如层压应用(例如纸基材料)的阻氧生物粘合剂。这一研究方向将涉及木质纤维素衍生物及其配方的化学修饰，以开发一种适合食品包装应用的生物粘合剂。生物系统，如贻贝线，富含邻苯二酚官能团，或金属配位的生物聚合物，可以提供灵感来指导设计过程。此外，使用计算模型，我们可以探索聚合物长度、聚合物链缠绕或交联度对粘接性能的影响，评估化学特性如何控制材料在工作条件下的粘结或粘结破坏。预期成果：可持续性、社会影响和增强的功能性。

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.