Prediction of thermal stability of materials by modified kinetic and model selection approaches based on limited amount of experimental points

Roduit, B.; Hartmann, Marco; Folly, Patrick; Sarbach, Alexandre; Baltensperger, Richard

doi:10.1016/j.tca.2014.01.005

Cited by 66 publications

(50 citation statements)

References 34 publications

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“…E , the activation energy, R , the universal gas constant, T , the temperature in Kelvin, and f(α) , represents a function describing the reaction kinetics. As proposed by Roduit et al, the truncated Šesták–Berggren (SB) model was applied for f ( α ).…”

Section: Methodsmentioning

confidence: 99%

“…It is then used to extrapolate the long‐term stability behavior of the product under any storage temperature. The confidence intervals were calculated according to an automatic bootstrap analysis of the experimental data . This statistical approach, which is based on resampling, was fitted with 1000 loops and provides predictions with a percentile confidence interval at 95% (CI95%).…”

Section: Methodsmentioning

confidence: 99%

“…27 In this report, we use an advanced kinetic modeling approach in which the amount of reaction steps and kinetic models is unlimited and their use is validated by the statistical tools that allow choosing optimal number of the variable parameters used for fitting of experimental data. 28 This procedure was applied to evaluate the degradation kinetics of a protein-and virusbased vaccines, and an emulsion-based adjuvant formulation. Accelerated stability studies at three or more isothermal temperatures were conducted and the resulting data were fitted with one-step or two-step kinetic models.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Advanced Kinetic Analysis as a Tool for Formulation Development and Prediction of Vaccine Stability

Clénet

Imbert

Probeck

et al. 2014

Journal of Pharmaceutical Sciences

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Advanced Kinetic Analysis as a Tool for Formulation Development and Prediction of Vaccine Stability

Clénet

Imbert

Probeck

et al. 2014

Journal of Pharmaceutical Sciences

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“…Thermal analysis can provide thermal decomposition kinetics of the propellant, and sparse thermal kinetic data can be used sometimes for predicting the lifetime and sensitivity of energetic materials, to prevent potential dangers in the production and storage. Recommendation on checking the reliability of such data and their feasibility in the prediction is discussed in reference [2].…”

Section: Introductionmentioning

confidence: 99%

Thermal Decomposition Kinetics of Nitroguanidine Propellant under Different Pressures

Zhang

Liu

2018

Propellants Explo Pyrotec

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Thermal decomposition of a nitroguanidine‐based propellant at different pressures was investigated under non‐isothermal conditions by high‐pressure differential scanning calorimetry (PDSC). It was found that only one visible exothermic peak appeared in DSC curves at the pressure. With the increase of the environment pressure, the peak temperature decreased, and the decomposition heat increased. Application of elevated pressures changed the mechanism of thermal decomposition of the nitroguanidine propellant as compared with that at 0.1 MPa. The reaction followed the sigmoidal model, where n=0.97 (0.1 MPa), or n=0.96 (high pressures). The mechanism of the process at 0.1 MPa can be classified as chemical reaction, and the kinetic equation can be dα/dt=1027.531-α2e-3.03×104/T ; whereas at high pressures, it shifts to nucleation and growth, with dα/dt=1023.99(1-α)e-2.59×104/T at 2 MPa and dα/dt=1022.39(1-α)e-2.42×104/T at 4 MPa. Pressure increase lowered the decrease in critical temperature, and lowered entropy of activation (ΔS≠), enthalpy of activation (ΔH≠), free energy of activation (ΔG≠), as well as the thermal safety of the nitroguanidine propellant.

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“…The truncated Šesták-Berggren (SB) model [10] can be used as a very first approximation either for single or multi-step reactions. In this second case, when the process proceeds via several sub-reactions, the general rate expression for the model containing I stages can be depicted as in [11]:…”

Section: Determination Of the Kinetic Parametersmentioning

confidence: 99%

Thermal decomposition of AIBN, Part B: Simulation of SADT value based on DSC results and large scale tests according to conventional and new kinetic merging approach

Roduit¹,

Hartmann²,

Folly³

et al. 2015

Thermochimica Acta

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Please cite this article as: Bertrand Roduit, Marco Hartmann, Patrick Folly, Alexandre Sarbach, Pierre Brodard, Richard Baltensperger, Thermal Decomposition of AIBN, Part B: Simulation of SADT value based on DSC results and large scale tests according to conventional and new kinetic merging approach, Thermochimica Acta http://dx. AbstractThe paper presents the results of the common project performed with the Federal Institute for Materials Research and Testing, Berlin, Germany (BAM) concerning the comparison of the experimental results with simulations based on the application of the kinetic-based method and heat balance of the system for the determination of the Self Accelerating Decomposition Temperature (SADT). The substantial potential of the kinetic-based method is illustrated by the results of the simulation of SADT of Azobisisobutyronitrile (AIBN). The influence of sample mass and overall heat transfer coefficient on the SADT values were simulated and discussed. Simulated SADT values were verified experimentally with a series of large-scale experiments (UN test H.1 [1]) performed with packaging of 5, 20 and 50 kg of AIBN in an oven at constant temperatures. Additionally, the results of small-scale test H.4 for SADT determination based on the heat loss similarity as described in details in the UN Manual [1] were compared with the simulated data based on kinetic approach. The paper presents also the basic principles of a new kinetic analysis workflow in which the heat flow traces (e.g. DSC) are simultaneously considered with results of large scale tests as e.g. H.1 or H.4. Application of the newly proposed kinetic workflow may increase accuracy of simulations of SADT based on results collected in the mg-scale and considerably decrease the amount of expensive and time consuming experiments in kg-scale tests.• Kinetic-based simulations were applied for evaluation of SADT for AIBN • Correct kinetic approach and appropriate heat balance allowed successful scale up • Simulated SADT values were verified experimentally by large-scale experiments • Influence of sample mass and heat transfer coefficient U on SADT was evaluated • New kinetic approach based on merging DSC and large scale data was proposed. AbstractThe paper presents the results of the common project performed with the Federal Institute for Materials Research and Testing, Berlin, Germany (BAM) concerning the comparison of the experimental results with simulations based on the application of the kinetic-based method and heat balance of the system for the determination of the Self Accelerating Decomposition Temperature (SADT). The substantial potential of the kinetic-based method is illustrated by the results of the simulation of SADT of Azobisisobutyronitrile (AIBN). The influence of sample mass and overall heat transfer coefficient on the SADT values were simulated and discussed. Simulated SADT values were verified experimentally with a series of large-scale experiments (UN test H.1 [1]) performed with packaging of 5, 20 and 50 kg of AIBN in an oven at ...

show abstract

Prediction of thermal stability of materials by modified kinetic and model selection approaches based on limited amount of experimental points

Cited by 66 publications

References 34 publications

Advanced Kinetic Analysis as a Tool for Formulation Development and Prediction of Vaccine Stability

Advanced Kinetic Analysis as a Tool for Formulation Development and Prediction of Vaccine Stability

Thermal Decomposition Kinetics of Nitroguanidine Propellant under Different Pressures

Thermal decomposition of AIBN, Part B: Simulation of SADT value based on DSC results and large scale tests according to conventional and new kinetic merging approach

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