Surface Control Engineering
| Numbering Code | G-ENG17 5H020 LJ76 | Year/Term | 2022 ・ Second semester | |
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| Number of Credits | 1.5 | Course Type | Lecture | |
| Target Year | Target Student | |||
| Language | Japanese | Day/Period | Wed.2 | |
| Instructor name | MIYAHARA MINORU (Graduate School of Engineering Professor) | |||
| Outline and Purpose of the Course | Molecules in contact with solids often behave differently from the bulk state as a result of physicochemical interactions from the solid wall. In this lecture, we will give an overview of the historical development of molecules' behavior, especially in the interface region where solids are involved, followed by lectures on molecular simulation methods and their statistical thermodynamic basics based on the importance of molecular approaches. While doing so, students will experience molecular simulation in a simple system. | |||
| Course Goals | The goal is to learn about the behavior of molecules in the interface region experimentally while comparing classical thermodynamic understanding with microscopic aspects by molecular simulation. | |||
| Schedule and Contents |
Surface / interface features (1 session) Surface / interface instability implied by surface tension, overview of lecture Development of the theory of air-solid interface molecular phase (2 sessions) We will discuss the historical development and current understanding of the theory of adsorption phenomena on solid surfaces and the behavior of molecules in confined spaces. Outline of molecular dynamics method and simulation exercise in simple systems (3 sessions) After outlining the basics and applications of molecular dynamics methods, we will practice molecular dynamics simulation in the interface region using a simple system. Statistical thermodynamics as the basis of molecular simulation (2 sessions) As the basis of the Monte Carlo (MC) method, we will lecture on classical statistical thermodynamics and placement integrals. Outline of MC method and simulation exercise in simple system (3 sessions) We will lecture on the state transition probability in the Markov process and work on practice of the MC method, which is a stochastic molecular simulation, in order to obtain the molecular arrangement according to the state appearance probability in various ensembles. In the final round, proficiency will be evaluated. |
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| Evaluation Methods and Policy |
[Evaluation method] Report grade (80%) Normal score evaluation (20%) The normal score evaluation includes participation status in the class and the degree of understanding of quizzes given during lectures. It is difficult to reach a passing score without submitting all reports. [Evaluation policy] Achievement targets are evaluated according to the grade evaluation policy of the Faculty of Engineering. Report assignments are flexible with a high degree of freedom, and those with unique ideas are given high marks. |
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| Course Requirements | Thermodynamics, rudimentary statistical thermodynamics, rudimentary programming and data processing | |||
| Study outside of Class (preparation and review) | Review each lecture thoroughly. In addition, since the code of molecular simulation requires only a brief explanation, it is necessary to decipher it by yourself and perform execution, data analysis, and report creation appropriately. | |||
| Textbooks | Textbooks/References | Not used | ||
| References, etc. | Akira Ueda "Molecular Simulation-From Classical Systems to Quantum Systems Techniques" (Shokabo), Yosuke Nagaoka "Iwanami Basic Physics Series 7" Statistical Mechanics "" (Iwanami Shoten), Morikazu Toda "Physics 30 Lecture Series" Thermal Phenomena "30 Lectures" (Asakura Shoten), Ryogo Kubo "New Edition: Statistical Mechanics" (Kyoritsu Publishing), B. Widom, Translated by Kenichiro Koga "Introduction to Statistical Mechanics in Chemical Systems" (Chemicals) | |||
