Aim of the course is to provide the fundamental knowledge on thermodynamics and kinetics of chemical reactions which is required for the rational design of chemical processes relevant to the energy industry. The course will also provide the fundamentals of multiphase-multicomponent equilibria involving ideal and real mixtures.

As expected learning targets the students must:

demonstrate fundamental knowledge and understanding of thermodynamic and kinetic principles for the rational design of  chemical processes and unit operations as well as the kowledge and understanding of thermodynamics principles of multiphase-multicomponent equilibria;

be able to apply their knowledge and understanding to perform the quantitative analysis of chemical processes by solving problems which involve mass and energy balances combined with stoichiometry (e.g. combustion), chemical equilibrium (e.g. syngas production) and multiphase equilibrium equations;

show to have the learning skills which will allow them to autonomously develop and apply the basic concepts they assimilated in the course. 

1. Mass and energy balances in reacting systems under stoichiometric control (combustion). Stoichiometry of chemical reactions. Mass balances in chemical processes under stoichiometric control. Reaction Stoichiometry of chemical reactions. Mass balances in chemical processes under stoichiometric control. Reaction coordinate and extent of reaction, conversion, selectivity and yield. Thermochemistry of combustion reactions. Calorific value of fuels and reaction enthalpy. Hess law. Energy balances in combustion processes. Adiabatic flame temperature. Combustion efficiency.

2. Chemical equilibrium. Equilibrium condition for reacting systems. Gibbs free energy and chemical potential. Fugacity, activity and reference states for pure species and mixtures of gases, liquids and solids. Standard Gibbs free energy and equilibrium constants. Temperature and pressure effects on equilibrium composition: Kirchhoff law and Van’t Hoff equation. Mass and energy balances in simple and complex reacting systems under equilibrium conditions. Thermodynamic analysis of chemical processes for the production of hydrogen.

3. Phase equilibria in multicomponent systems. Introduction to phase equilibria: Phase equilibrium equation, phase rule and Duhem’s theorem; qualitative behavior of Vapor Liquid Equilibrium (VLE). Bubble point and dew point curves. Azeotropes. VLE for ideal systems. Raoult law and Henry law. Isothermal and adiabatic flash. Ideal and real mixtures. Residual properties and excess properties: relation with fugacity (φ) and activity (γ) coefficients. γ/φ methods and φ/φ methods for VLE calculations. Equations of state: virial equations, cubic equations (VdW, RKS, PR), corresponding state law. Calculation of fugacity coefficients from cubic equations of state. Empirical model for calculation of activity coefficients in binary liquid mixtures: Margules and Van Laar equations. Introduction to multicomponent liquid mixtures: Wilson equation. Introduction to liquid-liquid equilibrium. Stability criteria. Heterogeneous azeotropes.

4. Chemical kinetics. Reaction rate and rate equation: Arrhenius law and reaction orders. Overall stoichiometry and elementary reactions. Examples of reaction mechanisms as sequence of elementary reactions: radical chain reactions and Pseudo steady state approximation. Kinetics of catalytic reactions: adsorption/desorption model, rate determining step. Langmuir-Hinshelwood-Hougen-Watson model. Ideal reactors: Continuously Stirred Tank Reactor; Perfectly Mixed Batch Reactor; Plug Flow Reactor.

5. Fuel cells. Thermodynamic and kinetic principles of fuel cell operations. Anodic and cathodic reactions in different fuel cells. Nernst Law, Tafel Law and polarization curve. Voltage and current efficiency.

No prerequisites.

The final exam will consist of a written test and an oral examination.

In the written test the students must demonstrate to be able to apply their knowledge and understanding to perform the quantitative analysis of chemical processes by solving problems which involve mass and energy balances combined with stoichiometry (e.g. combustion), chemical equilibrium and multiphase equilibrium equations.

Admission to the following oral examination will require a positive evaluation of the written test (>= 18).

In the oral test the students must demonstrate fundamental knowledge and understanding of thermodynamic and kinetic principles for the rational design of  chemical processes and unit operations as well as the kowledge and understanding of thermodynamics principles of multiphase-multicomponent equilibria.  

In case of positive evaluation of the oral exam (>=18), the final grade wil be obtained as a weighted average of the evaluations of the written test and the oral exam. 

Available on-line through the BeeP Website