Software for visualization and simulation of porous materials and fluids
Date: Friday September 12, 2025
This workshop/school focused on a practical understanding of visualization and molecular simulation of nanoporous materials and fluids, using iRASPA and RASPA. RASPA is well known for force field-based molecular simulation of adsorption and diffusion in nanoporous materials (such as MOFs and zeolites), as well as studying thermodynamic and transport properties of complex fluids. The combination with the visualization software iRASPA enables obtaining direct molecular insight. In this 1-day workshop, besides lectures on the basics of MD/MC, we were also considering the practical side of simulations using iRASPA/RASPA: setting up the system, constructing input files for molecules and frameworks, setting up a force field, understanding input settings, and analyzing the output. The workshop will be online. Due to privacy reasons, there will be no video recordings. Registration is free, but compulsory, for regular attendance. Registration for attendance with a Certificates of attendance will require a 25 euro handeling fee.
Organizers and lectures:
- Dr. David Dubbeldam
- Prof. Sofía Calero
- Prof. Randall Q. Snurr
- Dr. Juan José Gutierrez Sevillano
- Shrinjay Sharma
- Prof. Thijs J.H. Vlugt
Preliminary Schedule Friday 12 September 2025 (Online, all times are CET, Central European Time)
| Time | Lecturer | Content |
|---|---|---|
| 9.00-9.10 | Prof. Sofia Calero | Welcome and introduction. |
| 9.10-10.30 | Dr. David Dubbeldam | Visualization of porous structures using iRASPA. |
| 10.30-10.45 | Short break | |
| 10.45-11.45 | Prof. Sofia Calero | Molecular simulations and force fields |
| 11.45-12.45 | Prof. Thijs J.H. Vlugt | Monte Carlo simulation in different ensembles. |
| 12.45-13.30 | Lunch break | |
| 13.30-14.30 | Dr. Juan José Gutierrez Sevillano | Adsorption in MOFs with RASPA |
| 14.30-15.30 | Prof. Randy Q. Snurr | Molecular Dynamics simulation |
| 15.30-15.45 | Short break | |
| 15.45-15.50 | Dr. David Dubbeldam | RASPA-3 (plans, timeline) |
| 15.50-16.30 | Shrinjay Sharma | Computation of Breakthrough curves with RUPTURA 1.0 |
| 16.30-17.15 | Q&A | Questions & answers session |
| 17.15-17.30 | Closure |
good morning
i want to be a member of interpore chapter and i want to participate in events organised by interpore
Object : join Interpore chapter and participate in future conferences as invited speaker
good morning
i am associate professor in physics – energy engineering i had my HDR and i am preparing for professorial grade in LBM for porous media
i am woman
i am tunisian researcher
and i want to cooperate and visit your university in order to create new research common papers and possible thesis cooperation for new engineering students
thanks
0021697257008
ra*******@***il.com
Chaabane Raoudha – Google Scholar
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Dr. RAOUDHA CHAABANE
(HDR : Accreditation to Supervise Research)
(LESTE), National Engineering School (ENIM), Monastir University, Ibn Eljazzar Street, 5019, Monastir, Tunisia.
Phone : (+216) 97 257 008
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Good morning Prof
i want to be a member and participate and review papers for your congress
thanks
HDR :
(computer science for physics -energy engineering- energetics, on heat and mass transfer with lattice boltzmann : numerical simulation coupled conduction/convection /and RADIATION with obstacles in presence of MHD effects- in fluid (non newtonien-newtonien) and nanofluid….), a second area of interest is using LBM for micro and nano fluid using D3Q19 models), liquid metah, MHD, hydrogen and fuel cell numerical simulation and optimisation.), LBM, molecular simulation .
Teaching experience : (20 years)
International publication : 32 papers with peer review and 45 international conferences
I would like to offer my services and express my interest in pursuing a new experience in your university
Thank you for your time, and I look forward to hearing from you soon.
Sincerely,
Best regards and sunny greeting from my lovely Tunisia
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Dr. Raoudha CHAABANE. (HDR)
******
https://scholar.google.com/citations?user=tvNIDsIAAAAJ&hl=en
*****
https://www.researchgate.net/profile/Raoudha_Chaabane
Skills and expertises
-Science computing
-Applied mathematics and computational Engineering and science
-Applied physics
·Fluid Mechanics
-software computing
-Numerical calculation and programming languages: Fortran, Python, matlab.
-Parallel computing
-Lattice Boltzmann Method, FV, CVFEM, FD
-molecular simulation
-Numerical CFD modelling and calculation
– diffusion modelling
– Energy engineering
·Heat and Mass Transfer Modelling
·Physical sciences and engineering
· Heat and Mass Transfer Modelling
– Phase change
-Acoustic streaming (jet acoustique)
·Numerical modelling
.Renewable Energy
··IOT-AI-Energy
-Computational Fluid Dynamics
-Optics- Electromagnetics-signal-electro-cinetics
-Multiphysics
-High Performance Computing
-Graphics Process Unit(GPU) computing for Lattice Boltzmann Simulation
-Computational Fluid Dynamics (CFD)
-Laminar and turbulent flows
-Newtonian and non-Newtonian flows using the Navier-Stokes Equations
-Natural and Mixed Convection flows
-Finite difference and finite volume methods for the Navier-Stokes Equations
-SRT and MRT Lattice Boltzmann Method (LBM) for Newtonian and Non-Newtonian fluids
– aeronautics, propulsion
-liquid metal and MHD simulation
-Hydrogen and electrolysis simulation
-green environment
– green energy production
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PHYSICS (ENERGY ENGINEERING)
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Diplomat
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(HDR accreditation) | PhD Researcher Physics-Energy Engineering with skills in Data Science & Software Development | Scientific Computing
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ASSOCIATE PROFESSOR
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IPEIM-MONASTIR UNIVERSITY– TUNISIA
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PERMANENT RESEARCHER
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AT LESTE-ENIM-MONASTIR UNIVERSITY – TUNISIA
Laboratory of Thermal and Energetic Systems Studies (LESTE)- at the National School of Engineering of Monastir (ENIM), University of Monastir,
Ministry of Higher Education and Scientific Research (MHESR), Tunisian Republic.
http://www.leste.enim.rnu.tn/
http://www.enim.rnu.tn
http://www.um.rnu.tn/
http://www.mes.tn/
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Phone : (+216) 97 257 008
Email: ra*******@***il.com
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Associate Professor at
Preparatory Institute of Engineering Studies of Monastir, Monastir
University, Ibn Eljazzar Street, 5019, Monastir (IPEIM)
University of Monastir,
Ministry of Higher Education and Scientific Research (MHESR), Tunisian Republic. TUNISIA
http://www.ipeim.rnu.tn
http://www.um.rnu.tn/
http://www.mes.tn/
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Research Gate:
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https://www.researchgate.net/profile/Raoudha_Chaabane
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Google Scholar Website:
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https://scholar.google.com/citations?user=tvNIDsIAAAAJ&hl=en