• automatic baseline construction and use of the differential isoconversional method of Friedman (model free) for an advanced baseline optimization

• smoothing of data (Savitzky-Golay) and spikes correction

• differential isoconversional method of Friedman (model free)

• integral isoconversional method of Ozawa-Flynn-Wall (model free)

• standard procedure of ASTM A698

• model fitting method applying all commonly used equations describing the type of the mechanism used for the description of the reaction rate e.g. generalized 'Sestak and Bergen' kinetic model equation, n-th order reactions (Fn), nucleation (Avrami-Erofeev, An, A2, A1.5), diffusion (parabolic law D1, Valesi D2, Jander D3, Brounshtein D4) movement of the phase boundary (shrinking core model, Rn, R1, R2), autocatalysis

• integrated linear and non-linear optimization methods according Singular Value Decomposition (SDV) and Levenberg-Marquardt

• option allowing calculations using any type of kinetic equation introduced by a user
  e.g. dalpha/dt = 1e10 * exp(-100000/8.314/(T+273.15)) * (1-alpha)
  or dalpha/dt = A(alpha) * exp(-E(alpha)/8.314/(T+273.15)) * (1-alpha)

Prediction of the reaction progress and thermal stability of materials under any temperature mode:

• isothermal and non-isothermal

• stepwise

• modulated temperature or periodic temperature variations

• rapid temperature increase (temperature shock)

• real atmospheric temperature profiles for investigating properties of e.g. low-temperature decomposed substances under different climates (yearly temperature profiles with daily minimal and maximal fluctuations. 50 climates available in the default version).

• NATO norm STANAG 2895 temperature profile: Zones A1, A2, A3, B1, B2, B3, C0, C1, C2, C3, C4, M1, M2, M3.

• customized temperature profiles

• possibility to compare the reaction progress of substances at any temperature profile

• combination of mass loss TG, heat flow signal e.g. DSC/DTA and MS data in multi-projects for simultaneous comparison of the mass loss, heat flow and volatiles species evolution at any temperature profile

• confidence interval of the prediction

• viewing data in form of overall conversion alpha(T(t)) and conversion rate dalpha(T(t))/dt

• viewing data in natural form Q(T(t)), dQ(T(t))/dt, P(T(t)), dP(T(t))/dt, M(T(t)), dM(T(t))/dt

• integration according Runge-Kutta, important for stiff systems of differential equations like adiabatic conditions (thermokinetics & heat balance equation)

High Sensitivity Isothermal Heat Flow Calorimetry (HFC) features:

• Ability to calculate the thermokinetics from long term isothermal Heat Flow Calorimetry data for very precise lifetime prediction on the first percent of degradation (quality control / shelf-life). This additional feature is complementary to the above features, dedicated to the prediction of stability on larger percentage of degradation (important for quality control and service lifetime prediction).

• determination of the Time to Maximum Rate under adiabatic conditions (TMRad) for any chosen starting temperature, for simulation of e.g. BATCH reactors in case of cooling failure, storage, transport, scale-up, …

• construction of a safety diagram: runaway time as a function of process temperature under adiabatic conditions (TMRad = f(T))

• ARC simulations, determination of the influence of the different Phi factors (Phi=1 and Phi>1) on the TMRad, determination of heat rate curves dT/dt, dQ/dt, dalpha/dt and dP/dt (possible with a C-80 for Pressure/gas generation quantification) for subsequent ventsizing calculations

Determination of the heat accumulation and temperature of the runaway reactions under non-adiabatic conditions:

• determination of the effect of properties of the chemicals and containers on the reaction progress and heat accumulation conditions for the simulations of runaway reactions. This analysis combining Finite Element Analysis and thermokinetics is applied for the determination of the critical design parameters i.e. construction of a thermal safety diagram under non-adiabatic conditions (TMR = f(r, Tin, lambda, rho, cp, Tout)) = runaway time as a function of any process parameters such as

  • radius ‘r’ of e.g. containers

  • hot discharge temperature ‘Tin’

  • thickness ‘d’ of the insulation

  • chemical properties: thermal conductivity ‘lamba’, density ‘rho’, specific heat ‘cp’

  • surrounding temperature ‘Tout’ for safe storage or transport conditions. Possibility to predict the reaction rate and heat accumulation conditions for any surrounding temperature profiles such as isothermal, stepwise, modulated, shock, STANAG 2895 and for T-profiles reflecting different climates.

• automatic procedures for the determination of the Self-Accelerating Decomposition Temperature (SADT) according to the recommendations of Manual of Tests and Criteria of the United Nations on the transport of dangerous goods

• fire exposition: heat transfer coefficient (radiation and convection) according to EU Norm EN1991-1-2/2002

• numerical algorithm based on finite element, finite volume and difference method with non-uniform adaptive spatial and time mesh. Applications of explicit and implicit methods: this approach leads to a differencing scheme that is second order accurate in both space and time and stable for large time steps. It ensures high precision and decreases by orders of magnitudes the calculation time.

• presentation of the temperature and conversions distribution on 3-D graph with

  • temperature and concentration distribution on the color-gradient graph

  • animated view of variation of temperature distribution in time and in space on the color-gradient graph

• User friendly help with live videos and graph saving in *.gif formats with automatic exportation in MSWord for easy reporting

Besides the ‘Licensed’ version, AKTS delivers to your institute an unlimited number of ‘VIEWER’ versions. These VIEWER versions are free of charge and can be installed on several computers. The sole difference with the ‘Licensed’ version is that the ‘VIEWER’ versions cannot elaborate the new measurement data. The VIEWER versions can open the “analysis files” previously created with the ‘Licensed’ version which have been later placed for further access e.g. on your intranet. Additional copies of the ‘VIEWER’ versions can be made without the written permission of AKTS. These viewer versions are very highly appreciated as they allow for the rapid and efficient distribution of analysis data.

In addition to all these unique and additional features, the software is upgraded approximately every six months with additional features. This is also something very interesting for the end user because the Get more information of the software includes one (1) year subscription for free upgrades and maintenance.

REFERENCES

[1] Stoessel F., Steinbach J., Eberz A.: Plant and process safety, exothermic and pressure inducing chemical reactions, In: Ullmann's encyclopedia of industrial chemistry. Weise E (Eds), VCH, Weinheim (1995):343-354.
[2] Gygax R., Thermal Process Safety, Data Assessment, criteria, measures, ed. ESCIS. Vol. 8. 1993, Lucerne: ESCIS.
[3] Keller A., Stark D., Fierz H., Heinzle E., Hungerbuehler K.: Estimation TMR using dynamic DSC experiments. Journal of Loss Prevention in the Process Industries (1997) 10(1):31-41.
[4] Semenov N., Einige Probleme der chemischen Kinetik und Reaktionsfähigkeit, Akademieverlag, Berlin, 1961.
[5] Frank-Kamenetskii D.A., Diffusion and Heat Transfer in Chemical Kinetics, Plenum Press, New York, London, 1969.
[6] Dien JM., Fierz H., Stoessel F., Killé G.: The thermal risk of autocatalytic decompositions: a kinetic study. Chimia (1994) 48(12):542-550.
[7] Roduit B., Borgeat Ch., Berger B., Folly P., Alonso B., Aebischer J.N. and Stoessel F., Advanced kinetic tools for the evaluation of decomposition reactions, J. Therm. Anal. Cal., ICTAC special issue, 80, (2007) 229–236.
[8] Roduit B., Borgeat Ch., Berger B., Folly P., Alonso B., Aebischer J.N., The prediction of thermal stability of self-reactive chemicals: From milligrams to tons, J. Therm. Anal. Cal., ICTAC special issue, 80, (2007) 91–102.
[9] Roduit B., Borgeat Ch., Berger B., Folly P., Aebischer J.N., Andres H., Schädeli U., Vogelsanger B., Up-scaling of DSC Data of Explosives: Simulation of Cook-off Experiments, NATAS 2007 Proceedings, 33rd Annual Conference, Universal City, CA, September 2007.
[9] Roduit B., Odlyha M., Prediction of Thermal Stability of Fresh and Aged Parchment, NATAS 2007 Proceedings, 33rd Annual Conference, Universal City, CA, September 2007.
[10] Roduit B., Borgeat C., Alonso B., Aebischer J-N., Pollien P., Raemy A., Blank I., Application of kinetics for the prediction of the Maillard reaction under any Temperature Mode, NATAS 2004 Proceedings, 32nd Annual Conference, Williamsburg, October 2004.
[11] Roduit B., Prediction of the progress of solid state reaction under different temperature modes, Thermochim. Acta, 388 (2002) 377.
[12] Roduit B., Computational Aspects of Kinetic Analysis. Part E. The ICTAC Kinetics Project - Numerical Techniques and Kinetics of Solid State Processes. Thermochim. Acta, 355/1-2 (2000) 171-180.
[13] Roduit B., Maciejewski M. and Baiker A., Influence of experimental conditions on the kinetic parameters of gas-solid reactions, Parametric Sensitivity of Thermal Analysis, Thermochimica Acta 282/283 (1996) 101-119.