logo-polimi
Loading...
Degree programme
Programme Structure
Show/Search Programme
Course Details
Save Document
Degree Programme
Read Degree Programme
Faculty
Infrastructures
Quantitative data
International context
Customized Schedule
Your customized time schedule has been disabled
Enable
Search
Search a Professor
Search a Course
Search a Course (system prior D.M. n. 509)
Search Lessons taught in English

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 DescriptionProfessorCFUSem.LanguageCourse 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. 3.4.18 / 3.4.18
Area Servizi ICT
27/11/2021