{"id":2128,"date":"2021-04-20T14:13:27","date_gmt":"2021-04-20T17:13:27","guid":{"rendered":"http:\/\/cursos.ufrrj.br\/posgraduacao\/ppgcemat\/?page_id=2128"},"modified":"2023-11-22T13:53:57","modified_gmt":"2023-11-22T16:53:57","slug":"optional-subjects","status":"publish","type":"page","link":"https:\/\/cursos.ufrrj.br\/posgraduacao\/ppgcemat\/en\/optional-subjects\/","title":{"rendered":"Optional subjects"},"content":{"rendered":"\n\n\n\n\n
CODE<\/strong>: IT 1304<\/p>\n

CREDITS: 03<\/strong><\/td>\n

PROCESS MODELING AND SIMULATION<\/strong><\/p>\n

Each credit corresponds to 15h\/class<\/td>\n<\/tr>\n

OBJECTIVES<\/strong>:<\/td>\n<\/tr>\n
1)\u00a0\u00a0\u00a0\u00a0\u00a0 Studying the theoretical and computational foundations required to conduct mathematical modeling and computational simulation of chemical processes.<\/p>\n

2)\u00a0\u00a0\u00a0\u00a0\u00a0 Applying numerical techniques for solving systems of algebraic equations and ordinary and partial differential equations used in the modeling of chemical processes.<\/p>\n

3)\u00a0\u00a0\u00a0\u00a0\u00a0 Performing computer simulations of chemical processes in order to study their behavior in permanent and transient regimes, under isothermal and non-isothermal conditions.<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n\n\n
MODULE CONTENT<\/strong>:<\/td>\n<\/tr>\n
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.<\/td>\n<\/tr>\n
MODULE CONTENT<\/strong>:<\/td>\n<\/tr>\n
Part I: Modeling<\/p>\n

1.\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Principles of Mathematical Modeling: application and importance of mathematical models; classification of mathematical models; principles of mathematical formulation.<\/p>\n

2.\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 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.<\/p>\n

3.\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Development of mathematical models of chemical processes.<\/p>\n

\u00a0<\/strong><\/p>\n

Part II: Simulation<\/p>\n

1.\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Introduction to scientific computer programming.<\/p>\n

2.\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Development of computational codes.<\/p>\n

3.\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Systematization of the implementation of computational code for chemical process simulation.<\/p>\n

4.\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Study of numerical techniques for solving problems described by systems of algebraic equations; ODE, ODE Systems and DPEs.<\/p>\n

5.\u00a0\u00a0\u00a0\u00a0\u00a0 Analysis of the stationary and dynamic behavior of chemical processes through computer simulation.<\/p>\n

6.\u00a0\u00a0\u00a0\u00a0\u00a0 Design and sizing reactors and separation equipment.<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

CODE: IT1311<\/strong>\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 HETEROGENEOUS CATALYSIS<\/strong><\/p>\n

CREDITS: 04<\/strong><\/p>\n

MODULE CONTENT:<\/strong><\/p>\n

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.<\/p>\n

\u00a0<\/strong><\/p>\n

CODE: IT-1318\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 \u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 \u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0PROCESS ANALYSIS AND CONTROL<\/strong><\/p>\n

Credits: 03<\/p>\n

(T-03)\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 \u00a0Each Credit corresponds to 15h\/class<\/p>\n

MODULE OBJECTIVE:<\/p>\n

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.<\/p>\n

MODULE CONTENT:<\/p>\n

Fundamental concepts; modeling; dynamics and control in the Laplace and frequency domains; introduction to advanced control.<\/p>\n

\u00a0<\/strong><\/p>\n

CODE: IT-1320<\/strong>\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 POLYMER SCIENCE AND TECHNOLOGY<\/strong><\/p>\n

CREDITS 3<\/strong><\/p>\n

(45 T)\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 \u00a0Each Credit corresponds to 15h\/class<\/p>\n

MODULE OBJECTIVE:<\/p>\n

Consolidating and deepening knowledge in the area of Science and Technology of Polymers.<\/p>\n

MODULE CONTENT:<\/p>\n

Fundamental Concepts; Nomenclatures, synthesis processes, plastics and rubber processing, mechanical and thermal tests and concepts focused on the thermodynamics of polymeric solutions.<\/p>\n

Introduction;<\/p>\n

– Nomenclature: Based on the structure (IUPAC) and trade name of the main polymers;<\/p>\n

– 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;<\/p>\n

– Distribution and molecular weight: Experimental and theoretical verification of the molecular weight and distribution of the average, ponderal and viscosimetric molecular weight;<\/p>\n

– 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;<\/p>\n

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

– 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);<\/p>\n

– Rubber elasticity theory: Thermodynamic relationships, ideal model, stress-temperature-deformation effect, statistical theory, Flory theory;<\/p>\n

– 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.<\/p>\n

CODE:<\/strong>\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 \u00a0IT-1322 FLUID FLOW IN DUCTS AND POROUS MEDIA<\/strong><\/p>\n

CREDITS: 02<\/p>\n

(T-02) Each Credit corresponds to 15h\/class<\/p>\n

MODULE OBJECTIVE:<\/p>\n

Integrating the concepts of fluid mechanics applied to the flow of Newtonian and non-Newtonian fluids in ducts and porous media.<\/p>\n

MODULE CONTENT:<\/p>\n

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.<\/p>\n

MODULE CONTENT:<\/p>\n

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

    \u25cf\u00a0\u00a0\u00a0\u00a0 Deformation, elasticity and flow concepts, ideal elastic body, ideal viscous fluid and viscoelastic behavior;<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0 Viscoelasticity Theory;<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0 Newtonian fluids;<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0 Non-Newtonian fluids, Bigham Models, Oswald de Waale, Herschell-Buckley, Casson, Roberton-Stiff;<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0 Oscillatory tests: Tension ramp, shear ramp, creep-recovery test, thixotropy and rheopexy;<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0 Viscous and elastic module concepts;<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0 Dynamic tests;<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0 Rheometer models and result analysis;<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0 Viscosimetry: Models of viscometers, Factors affecting viscosity<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0 – Capillary viscometer: Conditioning and boundary conditions; analysis and interpretation.<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0 – Concepts of Electrorheology and applications.<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

    CODE: IT-1324\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 FLUID RHEOLOGY<\/strong><\/p>\n

    CREDITS: 02<\/p>\n

    (T-02) Each Credit corresponds to 15h\/class<\/p>\n

    MODULE OBJECTIVE:<\/p>\n

    Offering scientific and technological knowledge focused on fluid rheology.<\/p>\n

    MODULE CONTENT:<\/p>\n

    Fundamental Concepts; Fundamentals of viscoelasticity, classification of viscous fluids, viscosimetry and rheometry.<\/p>\n\n\n\n\n
    Code: IT \u2013 1331<\/strong><\/td>\nName: Data treatment and experimental design.<\/strong><\/td>\n<\/tr>\n
    Credits *: 3 (see Note)<\/strong><\/td>\nHourly Course Load: 3<\/strong> CR, 3T: 0P, total hourly course load of 45 class hours.<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n\n
    OBJECTIVES: <\/strong><\/p>\n

    Providing mathematical and statistical tools to use within experimental data, experimental design and parameter estimation.<\/td>\n<\/tr>\n

    MODULE CONTENT:<\/strong><\/p>\n

    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.<\/td>\n<\/tr>\n

    MODULE CONTENT:<\/strong><\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Introduction to statistics: Confidence intervals, tests of means and variance, detection and elimination of discrepancies;<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Determination of experimental errors and error propagation;<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Parameter estimation methods;<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Experiment Planning<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 ANOVA technique<\/p>\n

    \u25cf\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Experimental design.<\/p>\n

    \u25cf<\/p>\n

    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;<\/p>\n

    2. Definitions and introduction to experimental design and parameter estimation;<\/p>\n

    3. One-way<\/em> and multiple-factor ANOVA;<\/p>\n

    4. Parameter estimation: Introduction to parameter estimation, association of experimental design and parameter estimation.<\/p>\n

    5. Factorial experiments: Factorial experiments with 2 factors with and without repetition, multiple comparisons of means, determination of sample size;<\/p>\n

    6. Fractional and saturated factorial experiments;<\/p>\n

    7. Response surface analysis;<\/p>\n

    8. Mix planning;<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n
    Code: IT-1332<\/strong><\/td>\nName: Biofuels: Theoretical and practical aspects<\/strong><\/td>\n<\/tr>\n
    Credits*: 2 (see Note)<\/strong><\/td>\nHourly Course Load: 2<\/strong> cr, #T: #P, total hourly course load<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n\n
    OBJECTIVES: <\/strong><\/p>\n

    Consolidating the concepts of biofuel production, choice of raw materials, and adapting production processes to the limits established for exhaustion by the ANP.<\/td>\n<\/tr>\n

    MODULE CONTENT<\/strong>:<\/p>\n

    Fundamental Concepts; Production Processes, Legislation, Quality Indexes.<\/td>\n<\/tr>\n

    MODULE CONTENT:<\/strong><\/p>\n

    1)\u00a0\u00a0\u00a0\u00a0\u00a0 Introduction;<\/p>\n

    2)\u00a0\u00a0\u00a0\u00a0\u00a0 Basic concepts;<\/p>\n

    3)\u00a0\u00a0\u00a0\u00a0\u00a0 The Biodiesel Industry in Brazil and in the World;<\/p>\n

    4) Biodiesel Production;<\/p>\n

    – Conventional Production Methods;<\/p>\n

    – Production using Supercritical Fluid Technology;<\/p>\n

    5) Analytical Methods for Biodiesel Characterization;<\/p>\n

    6) Fuel Properties;<\/p>\n

    7) Glycerol problem;<\/p>\n

    8) Alcohol Production Process;<\/p>\n

    9) Production processes for other biofuels: Biokerosene, biobutanol etc.<\/p>\n

    10) Technological innovations and in the use of raw materials for the production of biofuels;<\/p>\n

    11) Biorefinery concept.<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n
    METHODOLOGY:<\/strong><\/p>\n

    Theoretical and experimental classes, with seminars and studies directed at scientific articles.<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

    CODE: NAME: SPECIAL TOPICS III: INNOVATION AND INDUSTRIAL PROPERTY<\/strong><\/p>\n

    CREDITS: 2<\/strong><\/p>\n

    (T-02 P-00)\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 \u00a0Each Credit corresponds to 15h\/class<\/strong><\/p>\n

    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.<\/p>\n

    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.<\/p>\n

    MODULE CONTENT:<\/p>\n

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

      CODE: IT-1317\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 SPECIAL TOPICS IN CHEMICAL ENGINEERING: APPLIED BIOCATALYSIS <\/strong><\/p>\n

      CREDITS: 02 (T-02)<\/strong><\/p>\n

      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.<\/p>\n

      CONTENT: Basic principles of biocatalysis; Enzyme stability; Immobilized enzymes; Enzymatic reactors; Industrial processes using biocatalysts<\/p>\n

      MODULE CONTENT:<\/p>\n

      – Introduction to biocatalysis: Sources, applications, forms of production, activity and principles of enzymatic kinetics.<\/p>\n

      – Stability of enzymes: Factors that influence denaturation, models of inactivation of enzyme activity, and stabilization methods.<\/p>\n

      – Immobilized enzymes: Immobilization methods and types of support.<\/p>\n

      – Enzymatic reactors: Batch reactor, continuous stirred tank reactor, continuous fixed bed reactor and membrane reactors.<\/p>\n

      – Industrial processes using biocatalysts<\/p>\n

      CODE: IT-1317\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 SPECIAL TOPICS IN CHEMICAL ENGINEERING: BIOMATERIALS <\/strong><\/p>\n

      CREDITS: 2 Theoretical<\/strong><\/p>\n

      MODULE OBJECTIVE:<\/p>\n

      Providing students with a broad view of Biomaterials applicable to the biomedical area, especially tissue bioengineering.<\/p>\n

      MODULE CONTENT:<\/p>\n

      Polymer-based biomaterials, Tissue Bioengineering, Film production, Production of three-dimensional devices, Surface modification and Material characterization techniques.<\/p>\n

      MODULE CONTENT:<\/p>\n

      Part I: Biomaterials<\/strong><\/p>\n

      Basic concepts of biomaterials<\/p>\n

      Categories of materials used in the biomedical field<\/p>\n

      Classification of biomaterials according to biological response.<\/p>\n

      Part II: Tissue Bioengineering<\/strong><\/p>\n

      Techniques used in Tissue Engineering<\/p>\n

      Part III: Film production, Production of three-dimensional devices,<\/strong><\/p>\n

      Film production techniques<\/p>\n

      Techniques for the production of three-dimensional porous frameworks<\/p>\n

      Part IV: Surface modification of biomaterials<\/strong><\/p>\n

      Surface modification techniques for biomaterials: Biological, coatings and chemical functionalization.<\/p>\n

      Part V: Characterization techniques applied to the development of biomaterials<\/strong><\/p>\n

      Scanning electron microscopy, atomic force microscopy, infrared spectroscopy.<\/p>\n

      CODE: IT-1317\u00a0<\/strong>\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 SPECIAL TOPICS IN CHEMICAL ENGINEERING: MOLECULAR SIMULATION APPLIED TO\u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0 \u00a0CHEMICAL ENGINEERING<\/strong><\/p>\n

      CREDITS: 2<\/strong><\/p>\n

      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.<\/p>\n

      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.<\/p>\n

      MODULE CONTENT:<\/p>\n

      1) Potentials for \u201cinter-\u201d and intramolecular interaction;<\/p>\n

      2) Basic concepts of thermodynamics and statistical mechanics:<\/p>\n

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

        3) Molecular dynamics in equilibrium:<\/p>\n

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

          of vaporization, specific mass, heat capacity, thermal conductivity,<\/p>\n

          diffusion coefficient, viscosity;<\/p>\n

            \n
          1. f) Analysis of errors in properties using molecular simulation;<\/li>\n<\/ol>\n

            4) Molecular dynamics in non-equilibrium: Simulation algorithms for non-equilibrium systems;<\/p>\n

            5) Calculation of free energy and phase balance.<\/p>\n","protected":false},"excerpt":{"rendered":"

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