Activities
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Seminars
| Seminar on Theoretical and Computational Physics:
| | Title | Ab Initio MATERIAL DESIGN FOR ENERGY STORAGE AND GAS SENSORS TOWARDS DETECTION OF CANCER AT EARLY STAGE
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| Speaker | Prof. Dinh Van An
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| Affiliation | Vietnam Japan University
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| Date | Wednesday, 13-01-2021
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| Time | 10: 00 AM
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| Location | Room 62, 6th floor, 2H building, 18 Hoang Quoc Viet, Cau Giay, Ha Noi
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| Abstract | In this talk I will introduce two research directions of my group:
1. Material design for rechargeable ion batteries: Using the density functional calculations, we investigated the crystal and electronic structures, electrochemical properties and ion diffusion mechanism of materials used as cathode and anode of Alkali ion batteries (LIBs, SIBs, KIBs, v.v..). Diffusion of Alkali ions is explored through the simultaneous migration of ion/vacancy and accompanying quasi-particle complexes. Alkali ion diffusion is described by three elementary diffusion processes including single, crossing and parallel diffusions [1]. Diffusion barrier and pathway are explored by NEB method.
2. Material design towards the early detection of cancer: Every year, the large number of death due to lung cancer is reported. 5 years after diagnosis, there are only 14% of the lung cancer patients are alive. 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 such as the volatile organic compounds (VOCs), which can be detected by electronic sensors. In this seminar, I will introduce briefly the quantum simulation methods in searching two-dimensional materials for a new type of sensitive devices based on the physisorption mechanism that can be used in detecting the cancer at early stage.
References:
1. V. A. Dinh et al., A new insight into the polaron-Li complex diffusion in cathode material LiFe1-yMnyPO4 for Li ion batteries, Appl. Phys. Express 5(2012) 045801.
2. K. M. Bui et al., APEX 12 (2012) 125802; D. M. Duong et al., APEX 6 (2013) 115801; K. M. Bui et al., PCCP 17 (2015) 30433; PCCP 18 (2016) 27226; M. Debbichi et al., J. Phys. D: Appl. Phys. 50 (2017) 045502; H. D. Luong et al., PCCP 20 (2018) 23625; T. D. Pham et al. PCCP. 21 (2019) 24326; T. L. Tran et al., ACS Omega 5 (2020) 5429; H. D. Luong et al., PCCP. 22 (2020) 18219.
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| Host person | Trần Minh Tiến
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