ReRank
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Purpose
of the program |
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The Reactivity Rating (ReRank®) is the
first commercial software intended for rating reactivity of
individual substances and mixtures. Main features of the program:
- ReRank gives a convenient and reliable method for comparative analysis of reactivity of substances and mixtures.
- ReRank meets the National Fire Protection Association NFPA (USA) requirements for determining the Reactivity Rating Number (RRN) of chemical products.
- Availability of the new alternative method for the RRN determination based on calculation of maximum energy release (Maximum Power Density, MPD) in the course of exothermic reaction at a constant sample temperature provides obtaining safer estimate compared to the standard NFPA method.
- Automated determination of Time to Maximum Rate, TMR, as a function of initial temperature for a reaction under adiabatic conditions.
- Analysis of thermal stability of a substance or mixture by automated determination of the time necessary to reach certain level of conversion at certain constant temperature (time to certain level, TCL) as a function of temperature.
ReRank implements the new approach to reactivity rating based on the use of the advanced kinetics-based simulation method. It allows performing accurate calculations in case of complex multi stage reactions (self-accelerating, consecutive reactions, etc.).
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Available types of kinetic models |
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ReRank allows handling of two different kinds of kinetic models.
- Formal models which are based on the assumption that conversion degrees are the state variables of a reacting system. Formal models can represent complex multi-stage reactions that may include several independent, parallel and consecutive stages.
- Descriptive models which are formulated in terms of concentrations and, therefore, can describe the reaction's mechanism in more detail. The validity of the generalized law of mass action (GLMA) is assumed, i.e. the rate of a stage is proportional to the product of concentrations with arbitrary orders. The particular case of the exact law of mass action (LMA) is foreseen when the orders coincide with the stoichiometric coefficients.
In both cases creation of a model doesn't require any programming.
A model of any type can be created manually
when working with ReRank, loaded from the ReRank data bank,
or imported from the ForK or DesK
data bases.
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Type of reactor's model |
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The simplest model of the well-stirred batch reactor is used in ReRank for rating reactivity. While estimating TCL or RRN the model assumes isothermal mode. The adiabatic thermal mode is set for calculating TMR.
A multi-stage kinetic model of a reaction is represented by the system of ordinary differential equations (ODE), which is integrated numerically by using the specialized up-to-date algorithm.
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Storing
data |
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ReRank allows storing the results accompanied with the appropriate additional information into the TCL, TMR or RRN database correspondingly.
The Microsoft Access - compatible databases support all the necessary types of data management - selecting one of the existing data bases or importing a data base, searching, filtering, sorting, editing a record, creating a report, etc.
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