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Programa de Pós-Graduação em Engenharia Química

CAMPUS SEROPÉDICA - UFRRJ

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OPTIONAL SUBJECTS

CODE: IT 1304

CREDITS: 03

PROCESS MODELING AND SIMULATION

Each credit corresponds to 15h/class

OBJECTIVES:
1)      Studying the theoretical and computational foundations required to conduct mathematical modeling and computational simulation of chemical processes.

2)      Applying numerical techniques for solving systems of algebraic equations and ordinary and partial differential equations used in the modeling of chemical processes.

3)      Performing computer simulations of chemical processes in order to study their behavior in permanent and transient regimes, under isothermal and non-isothermal conditions.

MODULE CONTENT:
Principles of mathematical modeling for chemical processes. Review of mass and energy balances of chemical processes in permanent and transient regimes. Computational study of different modes of operation and different types of reactors, including homogeneous and heterogeneous kinetics. Simulation studies of mixing and separation processes with heat and mass transfer. Simulation studies of processes with concentrated and distributed parameters, modeled by ordinary differential equations and partial differential equations. Computer simulation of chemical processes.
MODULE CONTENT:
Part I: Modeling

1.       Principles of Mathematical Modeling: application and importance of mathematical models; classification of mathematical models; principles of mathematical formulation.

2.       Development and Classification of Mathematical Models: According to the molecular description: Microscopic, macroscopic. According to the nature of the described processes: Deterministic and stochastic; to concentrated and distributed parameters, linear and nonlinear, in the permanent regime and in the transient regime. According to the nature of the resulting equations: Algebraic equations; ordinary differential equations (PVI and PVC); partial differential equations; difference equations.

3.       Development of mathematical models of chemical processes.

 

Part II: Simulation

1.       Introduction to scientific computer programming.

2.       Development of computational codes.

3.       Systematization of the implementation of computational code for chemical process simulation.

4.       Study of numerical techniques for solving problems described by systems of algebraic equations; ODE, ODE Systems and DPEs.

5.      Analysis of the stationary and dynamic behavior of chemical processes through computer simulation.

6.      Design and sizing reactors and separation equipment.

CODE: IT1311                     HETEROGENEOUS CATALYSIS

CREDITS: 04

MODULE CONTENT:

Basic concepts, physical and chemical adsorption, mechanisms of catalyst action, methods of catalyst preparation, acid catalysis, basic catalysis, metal catalysts, oxidation catalysts, techniques of physical-chemical of catalyst characterization, catalyst evaluation.

 

CODE: IT-1318                                PROCESS ANALYSIS AND CONTROL

Credits: 03

(T-03)                      Each Credit corresponds to 15h/class

MODULE OBJECTIVE:

Providing students with a solid understanding of the chemical and physical phenomena that occur in a process, introducing them to a series of analytical tools and methodologies for controller design, as well as their computational implementation.

MODULE CONTENT:

Fundamental concepts; modeling; dynamics and control in the Laplace and frequency domains; introduction to advanced control.

 

CODE: IT-1320                     POLYMER SCIENCE AND TECHNOLOGY

CREDITS 3

(45 T)                      Each Credit corresponds to 15h/class

MODULE OBJECTIVE:

Consolidating and deepening knowledge in the area of Science and Technology of Polymers.

MODULE CONTENT:

Fundamental Concepts; Nomenclatures, synthesis processes, plastics and rubber processing, mechanical and thermal tests and concepts focused on the thermodynamics of polymeric solutions.

Introduction;

– Nomenclature: Based on the structure (IUPAC) and trade name of the main polymers;

– Classification: Types of polymers and polymerization, definitions and Classifications of polymers by addition and condensation; morphological concepts of amorphous, semi-crystalline and crystalline polymers, amorphous, viscosity and thermal transitions;

– Distribution and molecular weight: Experimental and theoretical verification of the molecular weight and distribution of the average, ponderal and viscosimetric molecular weight;

– Polymerization techniques and kinetics: Mass polymerization, solution, suspension, emulsion and interfacial, step polymerization, chain, cationic, anionic, chain transfer and using metallocene and Ziegler-Natta catalysts, kinetic theory of polymerization, considerations on kinetics and thermodynamics;

– Structure-property relationship: Solubility tests, diffusion, permeability, thermal and optical properties, electrical properties, chemical resistance to solvents, refractive index, absorbance and reflectance;

– Mechanical and thermal analysis: Tensile strength, deformation, hardness, impact and tear strength tests, differential scanning calorimetry (DSC), thermogravimetric analysis (TG), mechanical thermodynamic analysis (DMTA), optical, (OP), scanning (SEM) and transmission microscopy (TEM);

– Rubber elasticity theory: Thermodynamic relationships, ideal model, stress-temperature-deformation effect, statistical theory, Flory theory;

– Static thermodynamics of polymers in solution: Flory-Huggins theory, regular solutions, notion of excluded volume and determination of configurational states, interaction parameter and phases separation.

CODE:                      IT-1322 FLUID FLOW IN DUCTS AND POROUS MEDIA

CREDITS: 02

(T-02) Each Credit corresponds to 15h/class

MODULE OBJECTIVE:

Integrating the concepts of fluid mechanics applied to the flow of Newtonian and non-Newtonian fluids in ducts and porous media.

MODULE CONTENT:

Fundamental Concepts; Newtonian and non-Newtonian fluids, Equation of motion and mechanical energy, head loss in ducts and porous media. Single- and two-phase flow in porous media.

MODULE CONTENT:

  • Introduction;
  • Motion equation;
  • Mechanical energy equation;
  • Constitutive equations;
  • Evaluation and application of the equation of motion for the flow of fluids in ducts and porous media;
  • Global approach to head loss: Equation for calculating friction factor, head loss evaluation in ducts and porous media;
  • Single-phase, two-phase flow and determination of the permeability of porous media.
  • Evaluation of cases in the chemical, petrochemical and other industries.
Introduction;

●     Deformation, elasticity and flow concepts, ideal elastic body, ideal viscous fluid and viscoelastic behavior;

●     Viscoelasticity Theory;

●     Newtonian fluids;

●     Non-Newtonian fluids, Bigham Models, Oswald de Waale, Herschell-Buckley, Casson, Roberton-Stiff;

●     Oscillatory tests: Tension ramp, shear ramp, creep-recovery test, thixotropy and rheopexy;

●     Viscous and elastic module concepts;

●     Dynamic tests;

●     Rheometer models and result analysis;

●     Viscosimetry: Models of viscometers, Factors affecting viscosity

●     – Capillary viscometer: Conditioning and boundary conditions; analysis and interpretation.

●     – Concepts of Electrorheology and applications.

CODE: IT-1324                     FLUID RHEOLOGY

CREDITS: 02

(T-02) Each Credit corresponds to 15h/class

MODULE OBJECTIVE:

Offering scientific and technological knowledge focused on fluid rheology.

MODULE CONTENT:

Fundamental Concepts; Fundamentals of viscoelasticity, classification of viscous fluids, viscosimetry and rheometry.

Code: IT – 1331 Name: Data treatment and experimental design.
Credits *: 3 (see Note) Hourly Course Load: 3 CR, 3T: 0P, total hourly course load of 45 class hours.
OBJECTIVES:

Providing mathematical and statistical tools to use within experimental data, experimental design and parameter estimation.

MODULE CONTENT:

Fundamental concepts in statistics for data analysis, statistical basis for the evaluation of experimental errors, statistical tests, discrimination of mathematical models; experimental design and parameter estimation.

MODULE CONTENT:

●        Introduction to statistics: Confidence intervals, tests of means and variance, detection and elimination of discrepancies;

●        Determination of experimental errors and error propagation;

●        Parameter estimation methods;

●        Experiment Planning

●        ANOVA technique

●        Experimental design.

1. Introduction: Statistical evaluations of experimental data, confidence intervals, statistical tests of means and variability, detection and elimination of discrepancies, chi-square tests, determination of experimental errors, error propagation and the importance of experimental design;

2. Definitions and introduction to experimental design and parameter estimation;

3. One-way and multiple-factor ANOVA;

4. Parameter estimation: Introduction to parameter estimation, association of experimental design and parameter estimation.

5. Factorial experiments: Factorial experiments with 2 factors with and without repetition, multiple comparisons of means, determination of sample size;

6. Fractional and saturated factorial experiments;

7. Response surface analysis;

8. Mix planning;

Code: IT-1332 Name: Biofuels: Theoretical and practical aspects
Credits*: 2 (see Note) Hourly Course Load: 2 cr, #T: #P, total hourly course load
OBJECTIVES:

Consolidating the concepts of biofuel production, choice of raw materials, and adapting production processes to the limits established for exhaustion by the ANP.

MODULE CONTENT:

Fundamental Concepts; Production Processes, Legislation, Quality Indexes.

MODULE CONTENT:

1)      Introduction;

2)      Basic concepts;

3)      The Biodiesel Industry in Brazil and in the World;

4) Biodiesel Production;

– Conventional Production Methods;

– Production using Supercritical Fluid Technology;

5) Analytical Methods for Biodiesel Characterization;

6) Fuel Properties;

7) Glycerol problem;

8) Alcohol Production Process;

9) Production processes for other biofuels: Biokerosene, biobutanol etc.

10) Technological innovations and in the use of raw materials for the production of biofuels;

11) Biorefinery concept.

METHODOLOGY:

Theoretical and experimental classes, with seminars and studies directed at scientific articles.

CODE: NAME: SPECIAL TOPICS III: INNOVATION AND INDUSTRIAL PROPERTY

CREDITS: 2

(T-02 P-00)                      Each Credit corresponds to 15h/class

MODULE OBJECTIVE: Introducing a global and up-to-date view of the protection mechanisms of intellectual creations, in the area of chemical and pharmaceutical engineering according to the current legislation.

MODULE CONTENT: Study of areas pertinent to patent protection encompassing from the conception of technological innovation to the writing and submission of potential products and processes developed within the scope of the graduate course in chemical engineering.

MODULE CONTENT:

  1. Introduction and conceptualization of intellectual property applied to chemical engineering
  2. Basic Legislation
  3. Pursuit of Technological Information in Patent Databases
  4. International Patent Classification
  5. Structure of the Patent Document
  6. Priority and Prospecting
  7. Practical examples
  8. Order and deposit writing
  9. Evaluation

CODE: IT-1317                  SPECIAL TOPICS IN CHEMICAL ENGINEERING: APPLIED BIOCATALYSIS

CREDITS: 02 (T-02)

MODULE OBJECTIVE: Providing an integrated training in the area of biocatalysis, based on the fundamental contents of biochemistry and biochemical processes, emphasizing the various applications of enzymes in industrial processes.

CONTENT: Basic principles of biocatalysis; Enzyme stability; Immobilized enzymes; Enzymatic reactors; Industrial processes using biocatalysts

MODULE CONTENT:

– Introduction to biocatalysis: Sources, applications, forms of production, activity and principles of enzymatic kinetics.

– Stability of enzymes: Factors that influence denaturation, models of inactivation of enzyme activity, and stabilization methods.

– Immobilized enzymes: Immobilization methods and types of support.

– Enzymatic reactors: Batch reactor, continuous stirred tank reactor, continuous fixed bed reactor and membrane reactors.

– Industrial processes using biocatalysts

CODE: IT-1317                  SPECIAL TOPICS IN CHEMICAL ENGINEERING: BIOMATERIALS

CREDITS: 2 Theoretical

MODULE OBJECTIVE:

Providing students with a broad view of Biomaterials applicable to the biomedical area, especially tissue bioengineering.

MODULE CONTENT:

Polymer-based biomaterials, Tissue Bioengineering, Film production, Production of three-dimensional devices, Surface modification and Material characterization techniques.

MODULE CONTENT:

Part I: Biomaterials

Basic concepts of biomaterials

Categories of materials used in the biomedical field

Classification of biomaterials according to biological response.

Part II: Tissue Bioengineering

Techniques used in Tissue Engineering

Part III: Film production, Production of three-dimensional devices,

Film production techniques

Techniques for the production of three-dimensional porous frameworks

Part IV: Surface modification of biomaterials

Surface modification techniques for biomaterials: Biological, coatings and chemical functionalization.

Part V: Characterization techniques applied to the development of biomaterials

Scanning electron microscopy, atomic force microscopy, infrared spectroscopy.

CODE: IT-1317                  SPECIAL TOPICS IN CHEMICAL ENGINEERING: MOLECULAR SIMULATION APPLIED TO                                                   CHEMICAL ENGINEERING

CREDITS: 2

MODULE OBJECTIVE: Introducing basic concepts involving statistical thermodynamics and its relationship with molecular simulation. Providing an understanding of how macroscopic properties of a system in equilibrium are connected to the microscopic behavior of that system. Promoting the possibility of students using molecular simulation as a tool in their research projects.

MODULE CONTENT: Potentials of interaction between molecules and atoms, basic concepts of thermodynamics and statistical mechanics, molecular dynamics in equilibrium, molecular dynamics in non-equilibrium, phase equilibrium using molecular simulation.

MODULE CONTENT:

1) Potentials for “inter-” and intramolecular interaction;

2) Basic concepts of thermodynamics and statistical mechanics:

  1. a) Review: Classical Newtonian mechanics, thermodynamics and mathematical concepts;
  2. b) Canonical, microcanonical and grand canonical ensembles;
  3. c) Ergodicity and fluctuations in a system;
  4. d) Radial distribution function;
  5. e) Time correlation functions and transport properties;

3) Molecular dynamics in equilibrium:

  1. a) Motion equation for atomic systems;
  2. b) The velocity-Verlet integration algorithm;
  3. c) Molecular dynamics of non-spherical bodies: Linear and nonlinear molecules;
  4. d) Thermostats and barostats;
  5. e) Determination of properties of interest using molecular dynamics: Enthalpy

of vaporization, specific mass, heat capacity, thermal conductivity,

diffusion coefficient, viscosity;

  1. f) Analysis of errors in properties using molecular simulation;

4) Molecular dynamics in non-equilibrium: Simulation algorithms for non-equilibrium systems;

5) Calculation of free energy and phase balance.