Molecular Dynamics Investigation of pH-Responsive Nanoencapsulation Systems for Self-Healing Concrete
Confirmation seminar presented by Yiping Qiao
pH-responsive materials have emerged as promising candidates for smart self-healing systems in concrete, where local pH changes can trigger targeted release of healing agents. This study employs molecular dynamics (MD) simulations to investigate the structure–performance relationships of nanoencapsulation systems under varying pH conditions. A modular simulation framework aims to be developed to model different encapsulation strategies, with a focus on graphene oxide–chitosan (GO–CS) systems. Key factors such as polymer chain length, GO ratio/size, morphology, and chemical functionalization are examined for their impact on packing density, mechanical stability, and pH sensitivity. The outcomes of this study are to provide molecular-level insights to guide the design of effective micro/nano capsules for reliable self-healing in diverse cementitious environments.
Self-healing concrete with capsule system
About Confirmation Seminars
The purpose of the confirmation milestone is to ensure that the candidate receives appropriate feedback in relation to the viability and progress of the thesis project and that the resources required to complete the program of research within the recommended timeframe are available. It is also an opportunity to ensure that the candidate has demonstrated the capacity and capability to successfully complete the thesis in a timely manner.