Seminar của GS. Yoshitada Morikawa của ĐH Osaka, Nhật Bản
Kính gửi quý thầy cô và quý đồng nghiệp,
Khoa Vật lý trân trọng kính mời các thầy cô và quý đồng nghiệp tham dự buổi seminar của của GS. Yoshitada Morikawa của ĐH Osaka, Nhật Bản.
Thông tin cụ thể như sau:
+ Thời gian: 15h30 ngày 23/5/2023
+ Địa điểm: P408F nhà T1
+ Nội dung:
Title: Introduction to Education and Research at Osaka University and Computational Materials Design on Surface Reactions
Abstract: In this talk, I will introduce Education and Research programs conducted at Osaka University. First, I will introduce International Priority Graduate Program on Applied and Engineering Physics. The program offers international graduate students a 5-year master’s-doctoral program in which they can obtain a Ph.D in engineering physics or applied physics area [1]. This program accepts excellent international students from various countries every year, conducts world-leading research, and trains them to become capable researchers. I will introduce the research projects and research subjects that are being implemented in this program. We also plan to introduce financial support such as scholarships provided by the Ministry of Education, Culture, Sports, Science and Technology.
In the second part of my talk, I will introduce computational materials design [2]. In recent years, computers and computational algorithms have made remarkable progress. The speed of computers has increased ten times in every four years, and humans are no longer able to compete with computers in intellectual games such as Western chess, Japanese Shogi and Go. Computer simulations, can be used to predict various phenomena such as galaxy collisions, weather forecasts, earthquake waves, tsunami propagation, air resistance of airplanes and trains, automobile collision experiments, new material design, and even economic trends. In Computational Materials Design concept, you can learn basic theories of computer simulations based on quantum mechanics, namely, quantum simulations and its application to materials science. From quantum simulations of materials, you can clarify important factors which govern properties of materials. Based on the knowledge extracted from quantum simulations, you can predict properties of new materials and even design new materials with desired properties. This is the strategy of Computational Materials Design.
As examples of application of Computational Materials Design, I will present theoretical investigation and prediction of hydrogenation of CO2 over Cu catalyst [3,4]. Adsorption and reaction of CO2 on solid surfaces are attracting growing interest because of their importance in industrial, energy and environmental management. To clarify reaction mechanisms and to identify important factors governing the reactivity of CO2 on solid surfaces are very important to develop more efficient catalysts or catalytic processes for utilization of CO2. To this end, we investigated CO2 adsorption and hydrogenation[3,4] on Cu surfaces using van der Waals density functionals as implemented in our home made STATE (Simulation tool for Atom TEchnology) program code [5]. We theoretically proposed a new reaction scheme to enhance the hydrogenation of CO2 on Cu. I also introduce recent works on molecular dynamics (MD) simulations driven by machine-learning (ML) force-field to elucidate the dynamical processes at solid surfaces [6].
[1] http://www.pstap.eng.osaka-u.ac.jp/index_e.html[2] https://cmdworkshop.sakura.ne.jp/index_eng.html
[3] F. Muttaqien, H. Oshima, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa, “Desorption Dynamics of CO2 from Formate Decomposition on Cu(111)”, Chem. Comm., 53, 9222-9225 (2017).
[4] J. Quan, F. Muttaqien, T. Kondo, T. Kozarashi, T. Mogi, T. Imabayashi, Y. Hamamoto, K. Inagaki, I. Hamada, Y. Morikawa, and J. Nakamura, “Vibration-driven reaction of CO2 on Cu surfaces via Eley–Rideal-type mechanism”, Nature Chemistry, 11, 722-729 (2019).
[5] Y. Hamamoto, I. Hamada, K. Inagaki, and Y. Morikawa, Phys. Rev. B, 93, 245440 (2016).
[6] Harry Handoko Halim and Yoshitada Morikawa, “The Elucidation of Cu-Zn Surface Alloying on Cu(997) by Machine-Learning Molecular Dynamics”, ACS Physical Chemistry Au, 2, 430-447 (2022).
Thông tin về GS. Yoshitada Morikawa: http://www-cp.prec.eng.osaka-u.ac.jp/index_e.html
Rất mong các thầy cô và quý đồng nghiệp đến tham dự.
Trân trọng!
