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    Modeling of Polymerization Reactions Using Ccreacs

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    Musa Mohammad
    This document discusses using CCREACS software to model condensation polymerization reactions. It can simulate reactions involving multifunctional reagents that undergo step-growth polymerization by eliminating small molecules like water. Examples of condensation polymerizations include polyesters, polyamides, phenol formaldehyde, epoxy resins. The modeling technique uses differential equations to track the number average molecular weights of growing polymer subgroups defined by their functional groups over time. Amino resin formation is provided as an example, outlining the hydroxymethylation and condensation reactions of formaldehyde and urea, and how the kinetic model divides species into subgroups based on their functional groups. Tables and figures are referenced to illustrate the modeling process.

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    Modeling of Polymerization Reactions Using Ccreacs

    Uploaded by

    Musa Mohammad
    50 views9 pages
    This document discusses using CCREACS software to model condensation polymerization reactions. It can simulate reactions involving multifunctional reagents that undergo step-growth polymerization by eliminating small molecules like water. Examples of condensation polymerizations include polyesters, polyamides, phenol formaldehyde, epoxy resins. The modeling technique uses differential equations to track the number average molecular weights of growing polymer subgroups defined by their functional groups over time. Amino resin formation is provided as an example, outlining the hydroxymethylation and condensation reactions of formaldehyde and urea, and how the kinetic model divides species into subgroups based on their functional groups. Tables and figures are referenced to illustrate the modeling process.

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    Poly Cond Python

    Original Title

    Poly Cond

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    This document discusses using CCREACS software to model condensation polymerization reactions. It can simulate reactions involving multifunctional reagents that undergo step-growth polymerization by eliminating small molecules like water. Examples of condensation polymerizations include polyesters, polyamides, phenol formaldehyde, epoxy resins. The modeling technique uses differential equations to track the number average molecular weights of growing polymer subgroups defined by their functional groups over time. Amino resin formation is provided as an example, outlining the hydroxymethylation and condensation reactions of formaldehyde and urea, and how the kinetic model divides species into subgroups based on their functional groups. Tables and figures are referenced to illustrate the modeling process.

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    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    50 views9 pages

    Modeling of Polymerization Reactions Using Ccreacs

    Uploaded by

    Musa Mohammad
    This document discusses using CCREACS software to model condensation polymerization reactions. It can simulate reactions involving multifunctional reagents that undergo step-growth polymerization by eliminating small molecules like water. Examples of condensation polymerizations include polyesters, polyamides, phenol formaldehyde, epoxy resins. The modeling technique uses differential equations to track the number average molecular weights of growing polymer subgroups defined by their functional groups over time. Amino resin formation is provided as an example, outlining the hydroxymethylation and condensation reactions of formaldehyde and urea, and how the kinetic model divides species into subgroups based on their functional groups. Tables and figures are referenced to illustrate the modeling process.

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    Modeling of Polymerization Reactions using

    CCREACS

    CCREACS can be used to simulate condensation polymerization reactions


    comprising multifunctional reagents.
    The polycondensation is a step-growth polymerization, which involves the
    elimination of a small molecule, frequently water but which may also be, for
    example, carbon dioxide, ammonia or hydrochloric acid, during the polymer
    forming reaction between the functional groups. However, in many such
    polymerizations, notably polyurethane formation, no small molecule is eliminated
    (condensed) out.
    Typical examples of condensation polymerization are:

    Polyesterification
    Polyamidation
    Phenol-, urea-, and melamine formaldehyde formation
    Epoxy resin formation

    The modeling technique evolved for CHEMCAD CCREACS program package


    operates with the number average molecular weights of the growing polymer
    molecules. These molecules are divided into subgroups. The subgroups are
    identified by their functional groups.
    CCREACS handles the user defined differential equations describing the time
    depending number average molecular weight. Differential equations for mole
    number of growing polymer molecules and differential mass balance equations
    for separated subgroups should be specified.

    This short brochure outlines the kinetic treatment of condensation polymerization


    by a simplified example of amino resin formation.

    Amino Resin
    Amino resins are condenses formed when carbonyl compounds react with compounds
    containing amino, imino, or amide groups, liberating water. A very large number of
    carbonyl- and nitrogen-containing compounds yield condenses of relatively low
    molecular weight. The type of interaction is determined by the functional groups.
    Formaldehyde, urea (and melamine) have become the most important compounds.
    Amino resin production
    condensation.

    consists

    of

    two

    stages:

    hydroxymethylation

    and

    Hydroxymethylation is carried out industrially in an alkaline or slightly acidic solution.


    Hydroxymethylation reactions are reversible and establish equilibrium. The following
    equations illustrate the process for formaldehyde plus urea:
    Monohydroximethylurea:
    H2N-CO-NH2 + CH2=O !" H2N-CO-NH-CH2-OH
    Dihydroximethylurea:
    H2N-CO-NH-CH2-OH + CH2=O !" HO-CH2-HN-CO-NH-CH2-OH
    The condensation is catalyzed by H+. Condensation can take place by different routes:
    R1:
    (X-R1-OH)+(H-R2-X) " (X-R1-R2-X)+H2O & X = H or OH
    R2:
    (X-R1-CH2-OH)+(HO-R2-X) " (X-R1-R2-X)+H2O+CH2=O & X = H or OH
    R3:
    (X-R1-OH)+(HO-R2-X) " (X-R1-O-R2-X)+H2O & X = H or OH
    Further condensation leads to longer chains of the basic unit N CO N CH2 .
    |
    |
    Basically we can divide the monomers and the growing chains into following
    subgroups:
    Species with function groups (H H)
    Species with function groups (HO H)
    Species with function groups (HO OH)
    The kinetic model of polycondenzation should describe all possible reaction routes.
    The following tables illustrate the main steps of this modeling procedure for urea
    formaldehyde system.
    Table 1 2: Overview of modeling philosophy and of possible reactions
    Table 3 4: Fundamental steps of model building
    Table 5: Numerical example solved with theoretical kinetic data
    Figures 1 2: Graphical representation of simulation result.
    Note: The simplified numerical example consists of 18 differential equations and 3
    parameters of reaction rate. (The full model needs ~ 60 DE and 10 kinetic parameters.)

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