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Journal of Thermal Analysis and Calorimetry
Authors: I. A. Letyanina, N. N. Smirnova, A. V. Markin, V. A. Ruchenin, V. N. Larina, V. V. Sharutin, and O. V. Molokova

.2 The calculation of enthalpy and entropy was made by the numerical integration of and curves, respectively. The Gibbs function was calculated with Gibbs–Helmholtz equation from the enthalpies and entropies at the corresponding temperatures [ 25

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represent least-squares fitting Tang method [ 23 ] This method depends on the values of p ( x ) at different x that obtained directly from the numerical integration of the temperature

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. The Eq. 5 is useful for predicting the isothermal reaction fractional conversion profile at a given temperature for a given composition. These predictions are made with a computer-aided numerical integration of the differential Eq. 5 that give ‘α

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areas below measured curves of an unknown function (numerical integration) as is the case for DSC measurements. However, the extent to which the propagation of uncertainty by sum operations contributes is not completely independent of the length of the

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Journal of Thermal Analysis and Calorimetry
Authors: M. V. Alonso, M. Oliet, J. C. Domínguez, E. Rojo, and F. Rodríguez

between log β i and 1 /T w,i . The precision of the integral methods can be improved by using numerical integration, which has been developed by Vyazovkin [ 24 , 25 ]. In this work, the Flynn–Wall–Ozawa method is used to analyze the degradation

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160 558 180 The H °( T ) − H °(0) enthalpy and S °( T ) entropy of the compound were calculated by the numerical integration of

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equation [ 14 , 15 ], whose general form is: 1 where X ( t ), the degree of crystallinity, is the ratio between the partial and the total heats released measured by numerical integration of the areas of the corresponding crystallization DSC peak

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Journal of Thermal Analysis and Calorimetry
Authors: A. V. Markin, V. A. Ruchenin, N. N. Smirnova, G. V. Markin, S. Yu. Ketkov, V. A. Kuropatov, V. K. Cherkasov, G. A. Abakumov, and G. A. Domrachev

.93 The calculations of enthalpy H °( T 2 )– H °( T 1 ) and entropy S °( T 2 )– S °( T 1 ) were made by the numerical integration of C p ° = f ( T ) and C p ° = ln f ( T ) curves, respectively. The Gibbs function G °( T 2 )– G °( T 1 ) was calculated

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Journal of Thermal Analysis and Calorimetry
Authors: A. V. Markin, Ya. S. Samosudova, N. N. Smirnova, E. A. Tatarinova, A. V. Bystrova, and A. M. Muzafarov

numerical integration of C p 0 = f ( T ) and C p 0 = ln f ( T ) curves, respectively. The free Gibbs energy was calculated with Gibbs–Helmholtz equation from the enthalpies and entropies at the corresponding temperatures [ 31 ]. It was suggested that

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triple ζ polarized basis set with, a fine mesh for numerical integration, a spin-restricted formalism and full geometry optimization with tight convergence criteria, was used for minimum energy and transition state (TS) searches. Approximate structures of

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