Simulation of Physical and Chemical processes

Simulations of physical and chemical processes as well as prediction of atomic and molecular properties is the foundation of creating new materials, enhancing properties of existing materials, investigating chemical and physical pathways and understanding and explaining nature in general.

 

 

Simulations of physical and chemical process is a demanding task. It requires expertise, computational tools, computational chemistry understanding and a significant background in the simulated field. For each calculation, 3D models of all chemical structures are created and optimized using Ab Initio, DFT or semi empirical methods. The two first options provide experimental accuracy, while the third provides quick results of reasonable accuracy. In a second step, the physical or chemical process is simulated using the real 3D models from the previous step and the 'experimental' conditions of interest [pressure, environment, temperature, etc]. 

Using simulations and theoretical predictions offers unique advantages to scientists, organizations, academic institutions, and research companies:

  • No need for experimental work
  • Possibility to identify optimum manufacturing pathways
  • Explanation of reaction and transformation mechanisms
  • Predictions of efficiencies of physical and chemical processes
  • No need for great investments in experimental infrastructure
  • Speed in obtaining results
  • Constant creation of predictions and databases of results
  • Real time monitoring of pathways
  • experimental accuracy
  • Suggestion and discovery of compounds before experimental discovery
  • Quick modification of structures and QSAR work

By the end of the course, participants should have:

ü  An overview of all types of modeling and simulation approaches

ü  Understanding of modeling and simulating physical and chemical processes

ü  Understanding of theories of modeling and simulation

ü  Understanding the mathematical background of each approach

ü  Understanding the physical background of each approach

ü  Understanding of the potential of application of modeling and simulation in chemical engineering and chemistry

ü  Knowledge on setting up simulations and using computational tools

ü  Knowledge on using information from modeling and simulation

ü  Overview of popular computational chemistry and mathematical tools

ü  Understanding of evaluating time savings from modeling and simulation usage

ü  Knowledge of case studies

Contents:

ü  Modeling and simulation stages

ü  Classification of models

ü  Steady state process

ü  Unsteady state process

ü  Molecular modeling

ü  Computational Chemistry

ü  Computational fluid dynamics

ü  Optimization

ü  Artificial Intelligence

ü  Neural Networks

ü  Process control

ü  Estimation of parameters

ü  Process integration and synthesis

ü  Chemometrics

ü  Transport phenomena modeling

ü  Reactor modeling

ü  Chemical Reaction modeling

ü  Complex models

ü  Stochastic mathematical modeling

ü  Stochastic differential equations system for mass and heat transport

ü  Methods for solving stochastic models

ü  Numerical methods for solving stochastic models

ü  Stochastic modeling case studies [Axial mixing of liquid in a MWPB, molecular motion in porous media, physisorption, etc]

ü  Stochastic models for processes involving discrete displacement

ü  Statistical models

ü  Distributions of random variables

ü  Statistical hypotheses

ü  Correlation, regression and linear regression

ü  Experimental design methods

ü  Analysis of variances and interactions of factors

ü  Dimensional Analysis and Modeling

ü  Vaschy – Buckingham Pi theorem

ü  Physical models and Similitude

ü  Similitude theory

ü  HyperChem computational chemistry tool presentation

ü  Spartan computational chemistry tool presentation

ü  CFD computational tool presentation

ü  MatLab computational package presentation

ü  Recent breakthroughs and advances

ü  Summary, Conclusions and analysis of near future achievements

Who should attend?

ü  Engineers, workers, research scientists

ü  Executives, managers and directors of chemical, manufacturing and power plants

ü  Investors in chemical, manufacturing and power plants

ü  University professors, students, scientists and teaching personnel

                                                                    

This seminar is delivered in-house and in different venues around the world. This seminar can be a CPD certified seminar [20 hours] or not, depending on clients' requirements.