Molecular Dynamics Study of Laser Interaction with Nanoparticles in Liquids and Its Potential Application

Laser interaction with nanoparticles in liquid is the fundamental theoretical basis for many applications but it is still challenging to observe this nanoscale phenomenon within a few nanoseconds in liquid by experiment. The successful implementation of the two-temperature method integrated with molecular dynamics (TTM-MD) in laser interaction with bulk material has shown great potential in providing a panoramic view of the laser interaction with the nanoparticles. However, the current TTM-MD model has to divide the system into cubic cells, which leads to mistakes near the nanoparticle's surface. We introduce the latest model, which performs the TTM-MD on each individual cluster instead of the cubic cells, and its high-performance parallel cluster analysis algorithm to update the cluster size. The cluster-based TTM-MD revealed the nanoparticle formation mechanism of laser fragmentation in liquid (LFL) and facilitated the study of laser fluence's effect on the size distribution. In addition to LFL, this model is promising to be implemented in the laser thermal therapy of tumors, laser melting in liquid (LML), etc. Although cluster-based TTM-MD has proven to be a powerful tool for studying laser interaction with nanoparticles, a few challenges and future developments for the cluster-based TTM-MD, especially the ionization induced by femtosecond, are also discussed.