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Glossary
Semester (Sem)
1First Semester
2Second Semester
AAnnual course
Educational activities
BIdentifying activities
Language
Course completely offered in italian
Course completely offered in english
--Not available
Innovative teaching
The credits shown next to this symbol indicate the part of the course CFUs provided with Innovative teaching.
These CFUs include:
  • Subject taught jointly with companies or organizations
  • Blended Learning & Flipped Classroom
  • Massive Open Online Courses (MOOC)
  • Soft Skills
Course Details
Context
Academic Year 2020/2021
School School of Industrial and Information Engineering
Name (Bachelor of Science degree)(ord. 270) - MI (347) Chemical Engineering
Track N1L - Ingegneria Chimica
Programme Year 3

Course Details
ID Code 055583
Course Title COMPUTATIONAL TECHNIQUES FOR MOLECULAR MODELING
Course Type Integrated Course
Credits (CFU / ECTS) 10.0
Semester Second Semester
Course Description MOLECULAR MODELING IN PROCESS ENGINEERING Thermodynamics: advanced methods for the solution of the Schrodinger equation; determination of the molecular structure of molecules; estimation of thermodynamic parameters in the gas phase and in solution. Kinetics: determination of transition state structures; estimation of rate constants for reactions in the gas phase, in solution and on surfaces; master equation and pressure dependence of rate constants. Transport: molecular dynamics simulations; estimation of transport parameters of molecules in solution. NUMERICAL METHODS FOR MOLECULAR SIMULATION Boundary value problems for partial differential equations: discretization, linearization and algebraic resolution: Eigenvalue problems for differential operators. Coupled systems of differential equations. Optimization and parameter estimation. Integration of systems of ordinary differential equations. Poisson-Boltzmann, Poisson-Fermi and Schroedinger-Poisson systems. Charged particle transport in fluids, Langevin equation, Poisson-Nernst-Plank System.
Scientific-Disciplinary Sector (SSD)
Educational activities SSD Code SSD Description CFU
B
ING-IND/24
FUNDAMENTALS OF CHEMICAL ENGINEERING
5.0
--
MAT/08
NUMERICAL ANALYSIS
5.0
Innovative teaching The course includes  5.0  credits in Innovative Teaching as follows:
  • Blended Learning & Flipped Classroom

Schedule, add and removeAlphabetical groupCodeModule DescriptionLecturer(s)CFUSem.LanguageTeaching Assignment Details
From (included)To (excluded)
---AZZZZ055582NUMERICAL METHODS FOR MOLECULAR SIMULATIONDe Falco Carlo5.0
[2.0Innovative teaching]
2---
055581MOLECULAR MODELING IN PROCESS ENGINEERINGCavallotti Carlo Alessandro5.0
[3.0Innovative teaching]
2
manifesti v. 3.9.3 / 3.9.3
Area Servizi ICT
21/04/2025