Liquid structures characterized by a combination of the persistent homology analysis and molecular dynamics simulation
Kohei Sasaki, Ryo Okajima, Takefumi Yamashita · AIP conference proceedings · 2018
We demonstrate that persistent homology (PH) analysis, a new technique of the computational topology, combined with molecular dynamics simulations, can successfully characterize the complex liquid structure. First, we applied PH analysis to an antigen-antibody complex solution, showing that the interfacial water can be automatically detected. Second, we used PH analysis to characterize the structure of a mixture consisting of epoxy resin and amine curing agent, finding that amine nitrogen rings become larger due to the presence of the large epoxy domain.