Heat Transfer in Functionalized Carbon Nanotubes in Cancer Photothermal Therapy

Carbon nanotubes (CNTs) modified with annexin V (AV) protein exhibit the potential to effectively eliminate cancer cells through photothermal therapy. These CNTs possess an affinity for anionic phospholipids found on the surface of cancer cells. Subsequent exposure to near-infrared radiation or radiofrequency fields can induce thermal damage to metastatic cancer cells.

In this research, we investigate the heat transfer mechanisms from CNTs to cells using energy-conserving Dissipative Particle Dynamics (DPDe) implemented within the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). Coarse-grained CNT models (comprising bead-like structures) are immersed in a water bead medium to replicate heat transfer from CNTs to the surrounding environment. We also analyze heat transfer from CNTs to the AV protein, the surrounding medium, and the cell membrane using a similar approach. The ultimate objective of this study is to enhance the optimization of functionalized CNTs for this specific therapeutic application.