Computational Design of Antimicrobial Active Surfaces via Automated Bayesian Optimization
Computational Design of Antimicrobial Active Surfaces via Automated Bayesian Optimization
复制标题
通过自动贝叶斯优化进行抗菌活性表面的计算设计
DOI：
10.1021/acsbiomaterials.2c01079
复制
发表时间：
2023
影响因子：
5.8
通讯作者：
Yeo, Jingjie
中科院分区：
文献类型：
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作者：
Zhai, Hanfeng;Yeo, Jingjie
生物膜对海洋科学、生物能源和生物医学等不同领域的工程师提出了重大问题，在这些领域，有效的生物膜控制是一个长期目标。生物膜的粘附和表面力学在生物膜的生成和去除过程中起着至关重要的作用。设计具有不同表面拓扑结构的定制纳米表面可以改变粘附性能，更容易去除生物膜，并大大改善生物膜的长期控制。为了快速设计这种拓扑结构，我们采用基于个体的建模和贝叶斯优化来自动化设计过程，并生成不同的活性表面以有效去除生物膜。我们的框架成功地产生了优化的功能纳米表面，通过施加剪切和振动来改善生物膜的去除。密集分布的短柱地形是防止生物膜形成的最佳几何形状。在流体剪切作用下，最佳地形是稀疏分布的高、细、柱状结构。当受到垂直或横向振动时，发现厚梯形锥体是最佳的。优化振动载荷表明，频率相对较低的振动幅度对生物膜的去除效果更好。我们的研究结果为需要表面介导的生物膜控制的各种工程领域提供了见解。我们的框架也可以应用于更一般的材料设计和优化。
Biofilms pose significant problems for engineers in diverse fields, such as marine science, bioenergy, and biomedicine, where effective biofilm control is a long-term goal. The adhesion and surface mechanics of biofilms play crucial roles in generating and removing biofilm. Designing customized nanosurfaces with different surface topologies can alter the adhesive properties to remove biofilms more easily and greatly improve long-term biofilm control. To rapidly design such topologies, we employ individual-based modeling and Bayesian optimization to automate the design process and generate different active surfaces for effective biofilm removal. Our framework successfully generated optimized functional nanosurfaces for improved biofilm removal through applied shear and vibration. Densely distributed short pillar topography is the optimal geometry to prevent biofilm formation. Under fluidic shearing, the optimal topography is to sparsely distribute tall, slim, pillar-like structures. When subjected to either vertical or lateral vibrations, thick trapezoidal cones are found to be optimal. Optimizing the vibrational loading indicates a small vibration magnitude with relatively low frequencies is more efficient in removing biofilm. Our results provide insights into various engineering fields that require surface-mediated biofilm control. Our framework can also be applied to more general materials design and optimization.