Khoa Bui

Mesoscopic modeling of cancer photothermal therapy using single-walled carbon nanotubes and near infrared radiation: insights through an off-lattice Monte Carlo approach

Single-walled carbon nanotubes (SWNTs) are promising heating agents in cancer photothermal therapy when under near infrared radiation, yet few efforts have been focused on the quantitative understanding of the photothermal energy conversion in biological systems. In this article, a mesoscopic study that takes into account SWNT morphologies (diameter and aspect ratio) and dispersions (orientation and concentration), as well as thermal boundary resistance, is performed by means of an off-lattice Monte Carlo simulation. Results indicate that SWNTs with orientation perpendicular to the laser, smaller diameter and better dispersion have higher heating efficiency in cancer photothermal therapy. Thermal boundary resistances greatly inhibit thermal energy transfer away from SWNTs, thereby affecting their heating efficiency. Through appropriate interfacial modification around SWNTs, compared to the surrounding healthy tissue, a higher temperature of the cancer cell can be achieved, resulting in more effective cancer photothermal therapy. These findings promise to bridge the gap between macroscopic and microscopic computational studies of cancer photothermal therapy.

Nanopore wall effect on surface tension of methane

Local pressure is known to be anisotropic across the interfaces separating fluids in equilibrium. Tangential pressure profiles show characteristic negative peaks as a result of surface tension forces parallel to the interface. Nearby attractive forces parallel to the interface are larger than the repulsive forces and, hence, constitute the surface tension. In this work, using molecular dynamics simulations of methane inside nano-scale pores, we show this surface tension behaviour could be significantly influenced by confinement effects. The layering structure, characterised by damped oscillations in local liquid density and tangential pressures, extends deep into the pore and can be a few nanometers thick. The surface tension is measured numerically using local pressures across the interface. Results show that the tension is smaller under confinement and becomes a variable in small pores, mainly controlled by the thickness of the liquid density layering (or liquid saturation) and the pore width. If the liquid saturation inside the pore is high enough, the vapour–liquid interface is not interfered by the pore wall and the surface tension remains the same as the bulk values. The results are important for understanding phase change and multi-phase transport phenomena in nanoporous materials.

Effect of carbon nanotube persistence length on heat transfer in nanocomposites: A simulation approach

Monte Carlo simulations were employed to investigate the effective thermal conductivity (Keff) of multi-walled carbon nanotube-epoxy (MWNT-epoxy) nanocomposites with and without coating the MWNTs with silica. The numerical approach was validated with experimental data and values of the Kapitza resistance for the silica-coated MWNT-epoxy composite were calculated for realistic configurations of the MWNTs. While the Kapitza resistance was found to be 40% smaller than for the case of pristine MWNTs, it was also observed that the effect of persistence length of the MWNT on Keff is as important as the effect of the Kapitza resistance.