Date of Award


Document Type


Degree Name

Doctor of Philosophy (PhD)


Physics and Astronomy

Committee Member

Dr. Feng Ding, Committee Chair

Committee Member

Dr. Emil Alexov

Committee Member

Dr. David A. Lander

Committee Member

Dr. Jian He


We are living an era wherein nanoparticles (NPs) have been widely applied in our lives. Dendrimers are special polymeric NPs with unique physiochemical properties, which have been intensely explored for a variety of applications. Current studies on dendrimers are bottlenecked by insufficient understandings of their structure and dynamic behaviors from a molecular level. With primarily computational approaches supplemented by many other experimental technics, this dissertation aims to establish structure-function relationships of dendrimers in environmental and biomedical applications. More specifically, it thoroughly investigates the interactions between dendrimers and different biomolecules including carbon-based NPs, metal-based NPs, and proteins/peptides. Those results not only provide profound knowledge for evaluating the impacts of dendrimers on environmental and biological systems but also facilitate designing next-generation functional polymeric nanomaterials. The dissertation is organized as following. Chapter 1 provides an overview of current progresses on dendrimer studies, where methodology of Discrete Molecular Dynamics (DMD), my major research tool, is also introduced. Two directions of utilizing dendrimers will be discussed in following chapters. Chapter 2 will focus on environmental applications of dendrimers, where two back-to-back studies are presented. I will start from describing some interesting observations from experiments i.e. dendrimers dispersed model oil molecules. Then, I will reveal why surface chemistries of dendrimers lead to different remediation efficiencies by computational modelings. Finally, I will demonstrate different scenarios of dendrimer-small molecules association. Chapter 3 is centered on dendrimers in the biomedical applications including two subtopics. In the first topic, we will discuss dendrimers as surfactants that modulating the interactions between proteins and NPs. Some fundamental concepts regarding to NPs-Protein interactions such as NP-protein corona are also explained. In the following topic, I will look into amyloid protein aggregation mediated by dendrimers, which is of high expectations for combating amyloidogenic-related diseases. Chapter 4 concludes the whole dissertation. It also briefly introduces my ongoing projects and future research directions about dendrimers. This dissertation has presented a systematic study of dendrimers in environmental and biomedical applications which might provide valuable information for future dendrimer design thus benefit the nanobiotechnology.