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AKTS-Thermokinetics Software presentation

AKTS-Thermokinetics Software 'Thermal Aging' Version (continuous data collection)

The main goal of AKTS-Thermokinetics Software Package is to facilitate kinetic analysis of DSC, DTA, TGA, EGA (TG-MS, TG-FTIR) data for the study of the thermal behaviour of raw materials and products within the scope of research, development and quality assurance. The software provides a means to infer additional characteristics and thermal properties of examined substances based on conventional thermoanalytical measurements. The procedure begins with the determination of the kinetic parameters for a given substance. These parameters are then used to predict reaction progress under various temperature ranges and modes. In certain cases, the direct investigation of some reactions would be very difficult at low temperatures (requiring very long scanning times), as well as under complex temperature profiles. Using AKTS-Thermokinetics Software, the rate and the progress of the reactions can be predicted for the variety of temperature profiles such as: isothermal, non-isothermal, stepwise, modulated temperature or periodic temperature variations, rapid temperature increase (temperature shock) and real atmospheric temperature profiles (up to 7000 climates).

Get more information about AKTS-Thermokinetics Software 'Thermal Aging' Version (continuous data collection)

AKTS-Thermokinetics Software presentation

AKTS-Thermokinetics Software 'Thermal Aging' Version (discontinuous data collection)

The main goal of AKTS-Thermokinetics Software Package is to facilitate kinetic analysis of DSC, DTA, TGA, EGA (TG-MS, TG-FTIR) data for the study of the thermal behaviour of raw materials and products within the scope of research, development and quality assurance. The software provides a means to infer additional characteristics and thermal properties of examined substances based on conventional thermoanalytical measurements. The procedure begins with the determination of the kinetic parameters for a given substance. These parameters are then used to predict reaction progress under various temperature ranges and modes. In certain cases, the direct investigation of some reactions would be very difficult at low temperatures (requiring very long scanning times), as well as under complex temperature profiles. Using AKTS-Thermokinetics Software, the rate and the progress of the reactions can be predicted for the variety of temperature profiles such as: isothermal, non-isothermal, stepwise, modulated temperature or periodic temperature variations, rapid temperature increase (temperature shock) and real atmospheric temperature profiles (up to 7000 climates).

Get more information about AKTS-Thermokinetics Software 'Thermal Aging' Version (discontinuous data collection


AKTS-Thermokinetics and AKTS-Thermal Safety Software package presentation

AKTS-Thermokinetics Software 'Thermal Safety' Version

AKTS-Thermal Safety Software enables the calculation of the Time to Maximum Rate under adiabatic conditions (TMRad). Finite Element Analysis (FEA) extends the application of calculating methods to analyze the thermal behavior under non-adiabatic conditions. FEA enables the determination of the impact that substance properties and container properties can have on the reaction progress. This analysis can then be used to determine critical design parameters such as the critical radius for a container, the necessary thickness of insulation, and the influence of the surrounding temperature on storage and transport safety. The method enables the prediction of the heat accumulation process and the reaction progress for any surrounding temperature profile (isothermal, stepwise, periodic temperature variations, temperature shock and real atmospheric temperature profiles). Key applications for AKTS method are found in the chemical, pharmaceutical and food industries, for self-reactive chemicals, explosives and thermal hazards for dangerous goods. Analysis and specific safety concepts produced for customers by AKTS-Thermal Safety Software are optimized for cost-effectiveness and apply state-of-the-art technology.

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AKTS-Reaction Calorimetry

AKTS-Thermokinetics Software 'Reaction Calorimetry' Version

Often, chemical incidents are due to a loss of the reaction control, resulting in runaway process. Many of these incidents can be foreseen and avoided, if an appropriate analysis of thermal process data is performed in the proper way and in due time[1-9]. Chemical process safety is seldom part of university curricula and many professionals do not have the appropriate knowledge to interpret thermal data, collected during the reaction course, in terms of risks. Process safety is often considered as highly specialized matter, thus companies employ specialists in their safety departments. However, safety knowledge is also required, where processes are developed or performed, that is in process development departments and production. Therefore, AKTS[6] has developed a new Reaction Calorimetry software (called 'AKTS-Reaction Calorimetry software') dedicated to 'synthesis' reactions (referred to in the text as 'desired' reactions) and techniques allowing those to be mastered at an industrial scale.

The approach focuses on the dynamic stability of chemical reactors and criteria to be used for the assessment of such stability. The behaviour of reactors under normal operating conditions is a prerequisite for safe operation, but is not sufficient by itself. Therefore, different reactor types can be considered in terms of their specific safety problems, particularly in the case of deviations from their normal operating conditions. This requires a specific approach for any type of reaction kinetics and each reactor type, including a study of the mass and heat balances, which are the basis of safe temperature control. The analysis of the different reactor types and the general principles used in their design and temperature control enable the investigation of the 'desired' and 'undesired' reactions (formation of by-products and thermal decomposition), including the possibility to study the thermal behaviour in cases where the temperature control system fails (adiabatic temperature mode). Such systematic consideration of a broad variety of reaction systems and user friendly software represent the backbone of this new software, in which the techniques used for the optimization of the reactions and assessment of thermal risks are presented in a logical and understandable way, with a strong link to industrial practice.

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AKTS-SML Software

AKTS-SML Software

The program SML is a joint development of the Federal Food Safety and Veterinary Office (FSVO, Switzerland), the company Advanced Kinetics and Technology Solutions AG (AKTS AG, Switzerland) and MDCTec Systems GmbH (Germany).

The verification of compliance of food packaging by the application of recognized diffusion models was introduced in recent the European legislation.

Employing advanced Finite Element Analysis (FEA) migration modelling with the SML software [1] predicts the migrating amount of organic substance like residual monomers, additives, contaminants, reaction products, non-intentionally added substances from plastic multi-layer or multi-material multi-layer materials into the packed food or other contact media like pharmaceuticals, cosmetics, drinking water or environment. The presented method insures the compliance of plastic food contact materials and articles with specific migration limits according to EU Regulations [2,3] and Swiss Legislation [4]. The technique allows the specific migration assessment for complex materials, e.g. different geometries and any multi-layer structure. Simulation of the migration process is based on Fick’s 2nd law of diffusion under consideration of partitioning between adjacent layers or contact media in closed systems [1-4]. Temperature dependence of the diffusion process is considered by the Arrhenius equation. Diffusion coefficients of substances in polymer are estimated by generally recognised estimation procedures like the Piringer model based on polymer specific constants (AP-values) [2] which are available for a limited number of polymers. Extension of the AP value model by Brandsch [5] for estimation of diffusion coefficients based on the glass transition temperature of polymers opens modelling opportunities for any polymer or polymer mixture which is characterised by a glass transition temperature. Estimation of partition coefficients between contact layer and contact medium (e.g. polymer and food simulant or water) is based on the migrants polarity expressed by the octanol/water partition coefficient of the substances [6]. Time dependent migration curves and the concentration profile inside all layers of multi-layer structures can be computed for both, migrant from the material and from the contact medium. Simulation of release of substances from multi-layer materials in extended temperature ranges and under temperature conditions is possible at which experimental investigation would be very difficult, e.g. when temperature fluctuates during the observation time occur. Complex surrounding temperature profiles can be considered such as stepwise, modulated, shock and additionally for temperature profiles reflecting real atmospheric temperature changes (yearly temperature profiles of different climates with daily minimal and maximal fluctuations).

NEW in SML 5:

  • Migration modelling for a whole packaging structure build from multiple articles (e.g. lid and tray).
  • Migration modelling for an unlimited number of layers.
  • Migration modelling of an unlimited number of substances at once (batch process).
  • Probabilistic migration modelling and sensitivity analysis based on Gaussian distributions for all inputs with Monte Carlo, Sobol and FAST technique.
  • Estimation of partition coefficients between contact layer and contact medium (e.g. polymer and food simulant or water) based on the polarity of migrants expressed by the octanol/water partition coefficient of the substance [4].
  • Extension of the AP-value model by Brandsch for estimation of diffusion coefficients based on the glass transition temperature of polymers which opens modelling opportunities for any polymer or polymer mixture which is characterised by a glass transition temperature [5].
  • Proprietary estimation procedure by Brandsch for diffusion confidents in polymers based on the glass transition temperature of polymers and estimation of partition coefficients between polymers based on the solubility of substances in adjacent polymer layers.
  • Compliance evaluation for substances with specific migration limit (SML) listed in the Plastics Regulation (EU) No 10/2011 and generation of compliance certificates.
    [1] http://www.akts.com/sml.html
    [2] C. Simoneau, ed., "Application of generally recognise diffusion models for the estimation of specific migration in support of EU Directive 2002/72/EC", JRC Scientific and Technical Reports, 2010
    [3] EU, 2011, European Commission Regulation (EU) No 10/2011 relating to plastic materials and articles intended to come into contact with foodstuffs. Official Journal of the European Union 15.1.2011; L 12/1
    [4] Verordnung des EDI über Bedarfsgegenstände vom 23. November 2005 (Stand am 1. Mai 2011); http://www.bag.admin.ch
    [5] Asako Ozaki, Anita Gruner, Angela Störmer, Rainer Brandsch and Roland Franz; "Correlation between Partition Coefficients Polymer/Food Simulant, KP,F, and Octanol/Water, Log POW – a New Approach in support of Migration Modeling and Compliance Testing"
    [6] Rainer Brandsch, to be published

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AKTS-Thermal Analysis or Calisto Processing Software

AKTS-Thermal Analysis or Calisto Processing Software

Calisto has been developed to offer advanced treatment of thermoanalytical data independent of its source. Installation takes only a few seconds, and as it does not write to the registry files can be completed rapidly without IT departmental overview.

This new software offers a comprehensive list of functions, and can treat any Thermal Analysis data and so can become the standard within your thermal lab.

These functions include the ability drag and drop experimental curves, or to import data from other manufacturers by reading ASCII files. When examining the data, Calisto features a unique treeview that allows for intuitive switching between multiple open graphs. Axis scrolling, panning or magnifying glass functionality and functions such as data trimming and unit transformation that can be achieved in the minimum number of clicks. The Slope Correction feature is part of the advanced baseline treatment which includes sigmoid, straight or spline. Single click calculations include, Tg (Glass Transition) Integration and Inverse filtering. Exporting data in formats such as ASCII or exporting curves directly into Word using multiple graphic formats is a single mouse click.

Complex data treatment such as Signal interpolation, Derivative, different types of Savitzky-Golay smoothing (between chosen ranges with special treatment for flat or peak zones), Peak separation with asymmetric Gaussian functions, Cp determination (continuous or step method with or without reference) are all possible in less three clicks or less.

Calisto Software can also import signal files from other devices (Mass spectrometers, FTIR, ...) and provide unique facilities for manipulating experiments (archiving / restore / deletion). In addition the software is fully FAD CFR21 Chapter 11 compliant with multiple user hierarchy and access to ensure data integrity.

The Calisto Processing software is intended to :

  • Import signal files of any type of thermoanalytical data: DSC, nanoDSC, microDSC, C-80, DTA, TGA, TG-MS or TG-FTIR, HFC, TMA, etc. ;
  • Import signal files from other devices (Mass spectrometers, FTIR, ...) ;
  • Treat recorded signals ;
  • Provide facilities for manipulating experiments (archiving / restore / deletion).

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