2021 Systematic Material Design Methodology

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Academic unit or major
Graduate major in Chemical Science and Engineering
Yamaguchi Takeo  Tamaki Takanori 
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Course description and aims

[Summary of the lecture]This course focuses on systematic material design from fundamental to application, and covers the reaction-diffusion equations as the basis of the systematic material design.
[Aim of the lecture]The concept of systematic material design is essential to develop materials and devices useful in practice. Each element materials should be integrated systematically by considering the target performance of the final device/system, and the specific optimization of each element materials does not necessarily lead to the improvement of the performance of the final device/system. This course introduces reaction-diffusion equations as the basis of systematic material design, and then shows applications of systematic material design.

Student learning outcomes

At the end of this course, students will be able to
1) Understand how systematic material design based on chemical engineering approach is applied for the development of materials and devices in the fields of energy and environment.
2) Understand and derivate the reaction-diffusion equation and numerically solve the equation.
3) Understand how to apply the systematic material design to develop materials and devices useful in practice.


Chemical engineering, Material design, Environment, Energy, Device, Reaction-diffusion equation

Competencies that will be developed

Specialist skills Intercultural skills Communication skills Critical thinking skills Practical and/or problem-solving skills

Class flow

In every classes, students are given exercise problems related to what is taught on that day.

Course schedule/Required learning

  Course schedule Required learning
Class 1 The concept of systematic material design and systematic material design of separation membranes 1: Solubility and Permeability Explain the concept of systematic material design. Explain the relationship between solubility and permeability in polymeric membrane.
Class 2 Systematic material design of separation membranes 2: Diffusivity and Permeability Explain the relationship between molecular diffusivity and permeability in polymeric membrane.
Class 3 Systematic material design of separation membranes 3: Prediction of permeability Predict permeability through polymeric membrane without experiment.
Class 4 Fundamental of reaction-diffusion equation Understand and derivate reaction-diffusion equation.
Class 5 Fundamental of finite-difference methods Understand and explain finite-difference methods.
Class 6 Exercise of reaction-diffusion equation 1: Unsteady diffusion Numerically solve unsteady diffusion equation.
Class 7 Exercise of reaction-diffusion equation 2: Unsteady diffusion and reaction Numerically solve unsteady diffusion and reaction equation.

Out-of-Class Study Time (Preparation and Review)

To enhance effective learning, students are encouraged to spend approximately 100 minutes preparing for class and another 100 minutes reviewing class content afterwards (including assignments) for each class.
They should do so by referring to textbooks and other course material.


Course materials are provided during class.

Reference books, course materials, etc.

Saito, Kyoichi. "Introductory Chemical Engineering for Engineers". Kodan-sha. ISBN-13: 978-4061543744. (Japanese)
Yamazaki, Kakuji. "Introductory Numerical Solution for Partial Difference Equation". Morikita Publishing. ISBN-13: 978-4627074200 (Japanese)

Assessment criteria and methods

Students will be assessed on their understanding of systematic material design and reaction-diffusion equation based on exercise problems in each class (50%) and the report (50%).

Related courses

  • CAP.I407 : Introduction to Chemical Engineering (Basics)
  • CAP.I417 : Introduction to Chemical Engineering (Unit Operation)
  • CAP.C421 : Advanced Energy Transfer Operation
  • CAP.C442 : Advanced Separation Operation
  • CAP.C441 : Transport Phenomena and Operation

Prerequisites (i.e., required knowledge, skills, courses, etc.)

No prerequisites.

Contact information (e-mail and phone)    Notice : Please replace from "[at]" to "@"(half-width character).

Takeo Yamaguchi: yamag[at]res.titech.ac.jp
Takanori Tamaki: tamaki.t.aa[at]m.titech.ac.jp

Office hours

Contact by e-mail in advance to schedule an appointment.

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