Heat transfer through functionalized carbon nanotubes for photothermal therapy of cancer

Carbon nanotubes (CNTs) functionalized with the protein annexin V (AV) bind specifically to anionic phospholipids expressed externally on the surface of tumor cells. Such CNTs can be used to kill metastatic cancer cells by subsequently heating them with near-infrared radiation or a radiofrequency field. We use Dissipative Particle Dynamics with energy conservation (DPDe) package from Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) in order to study heat transfer from CNTs to the cell and surrounding medium. The CNT is simulated as a cylinder consisting of “beads” representing a coarse-grained CNT. We develop the model parameters needed to represent the CNT, and its interaction with the protein and cell wall.  To prepare the cell environment in our simulation we are using water or water/oil molecules as our medium. We study heat transfer from the CNT’s to the protein, medium and membrane using DPDe in the same. We examine how the CNT might be optimized for this application.