This course explores the principles and methodologies of molecular systems engineering as applied to chemical engineering. Students will learn to design and optimize molecular systems for various applications, including catalysis, materials science, and/or biochemical processes. Students will also learn to model molecular separation using membrane technology. The course emphasizes the integration of molecular-level understanding with macroscopic engineering principles.

• Design molecular systems for various applications, including catalysis, materials science, and biochemical processes.
• Employ molecular modeling techniques to simulate separation processes.

• Introduction to Molecular Systems Engineering

  • Overview of molecular systems engineering and its role in chemical engineering
  • Key concepts: molecular structure, molecular interactions, and material properties
  • Integration of molecular-scale and process-scale considerations for system optimization

• Introduction to Linux

  • Fundamentals of Linux operating system
  • Using terminals and command-line tools for computational tasks
  • Introduction to shell scripting for process automation

• Molecular Modeling Techniques

  • Overview of molecular modeling methods:
    • Quantum mechanics: computational methods for understanding molecular behavior
    • Molecular dynamics: simulation of molecular motion and interactions
  • Software tools for molecular modeling: ORCA, LAMMPS, and GROMACS

• Thermodynamics of Molecular Systems

  • Molecular thermodynamics principles and their applications
  • Phase equilibria and molecular interactions
  • Application of statistical mechanics to chemical systems and materials

• Kinetics and Mechanisms at the Molecular Level

  • Reaction kinetics and mechanisms: understanding the molecular processes behind chemical reactions
  • The role of molecular structure in reaction pathways and transition states
  • Computational approaches to studying reaction kinetics

• Design of Molecular Catalysts

  • Principles of catalyst design and optimization at the molecular level
  • Understanding molecular-level catalytic processes and improving efficiency
  • Case studies in industrial catalysis: real-world examples of catalyst design and application

• Materials Design and Characterization

  • Molecular design of materials: polymers, nanomaterials, and composites
  • Techniques for material characterization: spectroscopy, microscopy, and diffraction methods
  • Understanding structure-property relationships in materials design

• Biochemical Systems Engineering

  • Molecular interactions in biological systems
  • Enzyme kinetics, design, and optimization in biochemical engineering
  • Application of molecular systems engineering principles to bioprocessing

• Future Trends and Challenges in Molecular Systems Engineering

  • Emerging trends in molecular systems engineering and its role in chemical engineering
  • Future challenges: sustainability, energy efficiency, and advanced materials
  • The evolving role of computational chemistry and modeling in industrial applications

1. Adjiman, C., et al. (2011). Process System Engineering, Molecular Systems Engineering, Volume 6, Wiley-VCH.
2. De Pablo, J. J., & Schieber, J. D. (2014). Molecular Engineering Thermodynamics, Cambridge University Press.
3. Pogliani, L., Torrens, F., & Haghi, A. K. (Eds.). (2019). Molecular Chemistry and Biomolecular Engineering: Integrating Theory and Research with Practice, CRC Press.