Programme

O.9 -- Oral, NCTP-43

Date: Monday, 30 July 2018

Time: 16:00 - 16:20

Quantum Simulation Study on the adsorption of volatile organic compounds on 2D materials: Toward the Early Lung Cancer Detection

Dinh Van An (1,2)

(1) Vietnam Japan University (2) Osaka University

Screening tests to detect lung cancer at an early stage is very important for localizing the cancer cells and significantly improving the possibility of the curability of the disease. Breath contains clinically useful markers (violate organic compounds (VOCs)), which can be detected by electronic sensors. The monolayer materials such as MS2 (M=Mo,W, etc) and the two-dimensional (2D) materials such as graphene, silicone, germanene, etc. are strongly expected to be promising materials for the electronic sensors in detecting the VOCs because these materials exhibit a very high sensitivity in adsorption of gases. In this talk, I present simulation results of my group on the adsorption of various VOCs on the surfaces of the substrate MoS2 and 2D materials such as silicene, graphene, borophene, germanene by using the quantum simulation method based on Density Functional Theory (DFT). Scanning images of the adsorption possibility are shown for the six types of VOCs in breath of lung cancer patients on these materials by using Computational DFT-base Nanoscope (developed by author) to determine the potential adsorption areas and the diffusion path of VOCs on the substrate’s surfaces. The adsorption energy is calculated by five functionals of van der Waals correction: revPBE, optPBE, optB88, optB86b and DFT-D2. Charge transfer between the substrates and VOCs is explored by calculating the Bader charge. In addition, the effect of electric field on the adsorption mechanism is also addressed.

Presenter: Dinh Van An