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Balances M&E

CÁLCULO DE PROPIEDADES FÍSICAS EN UN SIMULADOR. ANÁLISIS. SIMULACIÓN. CÁLCULO PROPIEDADES. Balances M&E. ECUACIONES. Propiedades Intermedias. Equilibrio Fases. Intermediate. Ecuaciones numéricas. Subordinate. Models. Propiedades Termodinámicas. Reacción. Relaciones Termodinámicas.

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Balances M&E

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  1. CÁLCULO DE PROPIEDADES FÍSICAS EN UN SIMULADOR ANÁLISIS SIMULACIÓN CÁLCULO PROPIEDADES Balances M&E ECUACIONES Propiedades Intermedias Equilibrio Fases Intermediate Ecuaciones numéricas Subordinate Models Propiedades Termodinámicas Reacción Relaciones Termodinámicas Propiedades Transporte Rutinas operaciones Major Models (Routes) Diseño de Equipos Variables de operación (xi, P, T, V) PARÁMETROS Base de datos Propiedades Puros Valores Experimentales Regresión Escalares Usuario Función T Parámetros de mezclas Binarios Estimación Ternarios

  2. How does the Property Method calculate a specific property? The properties used in the simulation are classified into categories depending on how they are evaluated: • Some general concepts: • MODELS • METHODS • ROUTES

  3. 1. MODELS: models calculate properties by direct use of an empirical expression or a theoretical model. For example: • GAMMA: liquid mixture activity coefficients. • Possible MODELS: GMRENON:NRTL original • GMUFAC: UNIFAC • GMUFDMD: UNIFAC, modif. Dormund • .... (up to 32 MODELS) How does the Property Method calculate a specific property? The properties used in the simulation are classified into categories depending on how they are evaluated:

  4. How does the Property Method calculate a specific property? The properties used in the simulation are classified into categories depending on how they are evaluated: • 2. METHODS: in this case the property is evaluated using a thermodynamic expression where required properties are evaluated with MODELS. Different thermodynamic expressions (METHODS) may be available to evaluate a specific property. • For example, four METHODS are available to evaluate the enthalpy of a liquid mixture (HLMX) : • METHOD 1: Empiric expression • HLMX = f(T, P, x_i, parámetros) • METHOD 2: From the ideal liquid mixture enthalpy (Hi*L) y the excess enthalpy (HEX). • HLMX = Σxi Hi*L + HEX • METHOD 3: From ideal gas mixture enthalpy (Hmig) and departure enthalpy (Hdepart): • HLMX = Hmig + Hdepart • METHOD 4: Electrolytes • HLMX = f(xTRUE)

  5. How does the Property Method calculate a specific property? The properties used in the simulation are classified into categories depending on how they are evaluated: • 3. ROUTES: The group of specific METHOD and MODELS selected to evaluate a property is named a ROUTE.

  6. How does the Property Method calculate a specific property? Types of properties depending on their use and how they are calculated: • MAJOR: Are those properties required for calculations by unit operation models. They ere evaluated according to ROUTES, and may depend on other MAJOR, SUBORDINATE and INTERMEDIATE properties . • Properties: PHI, H, G, S, V, MU, K, D, SIGMA (Pure and mixtures) • SUBORDINATE: these properties are also calculated using ROUTES, but are not directly required for unit operation model calculations. They are used to calculate MAJOR properties. • Ex.: HLXS (excess enthalpy), ... • INTERMEDIATE: calculated by MODELS, they are used to calculate MAJOR and SUBORDINATE properties. • Ex.: GAMMA (activity coefficients),...

  7. Property Method • The first step is choosing the appropriate property method. • Property Method: a collection of methods and models to evaluate physical properties and phase equilibrium.

  8. Select a Property Model • Template, General with metric units. • /Data /Setup: Run Type  Property Analysys • /Data /Components: METHANOL, WATER • /Data /Properties: Base Method  NRTL

  9. View a ROUTE description • /Properties / Property Methods /NRTL: Routes , Select HLMX, View Descripción en ENERGIA LIBRE NRTL.docx

  10. F1 Check a MODEL • /Properties / Property Methods /NRTL: Models , Select GMRENON EJERCICIO: Explicar la ruta para calcular la entalpía molar de un componente puro en fase líquida cuando se selecciona el PropertyPackage NRTL, con una mezcla Methanol+Agua

  11. Property Method Selection

  12. Main characteristic: phase equilibria calculation. Classification: • IDEAL • EOS (PR, RK, BWR,....) • Activity coefficient (NRTL, UNIFAC, ...) • Electrolites (ELECNRTL, PITZER) • Special methods (AMINES, STEAMNBS,...) • Selection: Help

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  16. More about Property Methods ... APrSystem Help: /Data /Properties [F1]

  17. Yes Electrolyte ? No P < 10 bar ? Yes ij ? Yes LL ? No Wilson, NRTL, UNIQAC Separation of a mixture of methanol + water in an atmospheric column: Polar ? Open a new file (General with metric units) and define components (METHANOL, WATER) and Property Method (NRTL).

  18. Model Parameters Reid,Prausnitz y Pooling, The Properties of Gases & Liquids, 4th Ed, Cap. 8, p. 380-1.

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