TY - JOUR

T1 - Single-Step Kinetic Predictions Based on a Constructed Isoconversional State Diagram

AU - Tao, Qi

AU - Krivec, Thomas

AU - Kern, Wolfgang

N1 - Publisher Copyright: © 2023 Wiley-VCH GmbH.

PY - 2022/12/22

Y1 - 2022/12/22

N2 - A new concept called isoconversional state diagram, which can be used to predict the kinetics of single-step condensed phase reactions, is introduced. A state represents a certain extent of conversion degree α in a reaction. The construction of the isoconversional state diagram is based on the isoconversional state equation, which is a piecewise linear equation about 1/T and lnβ, where T is the temperature and β is the heating rate. The slope of the linear equation is controlled by the activation energy Eα and its intercept contains the inherent information of the kinetic triplet, i.e., the pre-exponential factor Aα, the activation energy Eα and the reaction model f(α). Consequently, the geometric methods for nonisothermal and isothermal kinetic predictions are derived. The latter reflects the physical meaning of the relationship between reactions under isothermal and nonisothermal conditions, i.e., the time to advance from αi to αi+1 at isothermal temperature Tiso is equal to the time to heat from Tiso to under heating rate , where Tiso, and must be determined from the isoconversional state diagram.

AB - A new concept called isoconversional state diagram, which can be used to predict the kinetics of single-step condensed phase reactions, is introduced. A state represents a certain extent of conversion degree α in a reaction. The construction of the isoconversional state diagram is based on the isoconversional state equation, which is a piecewise linear equation about 1/T and lnβ, where T is the temperature and β is the heating rate. The slope of the linear equation is controlled by the activation energy Eα and its intercept contains the inherent information of the kinetic triplet, i.e., the pre-exponential factor Aα, the activation energy Eα and the reaction model f(α). Consequently, the geometric methods for nonisothermal and isothermal kinetic predictions are derived. The latter reflects the physical meaning of the relationship between reactions under isothermal and nonisothermal conditions, i.e., the time to advance from αi to αi+1 at isothermal temperature Tiso is equal to the time to heat from Tiso to under heating rate , where Tiso, and must be determined from the isoconversional state diagram.

KW - isoconversional state diagram

KW - kinetic prediction

KW - model free kinetics

UR - http://www.scopus.com/inward/record.url?scp=85180913402&partnerID=8YFLogxK

U2 - 10.1002/mats.202300066

DO - 10.1002/mats.202300066

M3 - Article

AN - SCOPUS:85180913402

VL - 33.2024

JO - Macromolecular Theory and Simulations

JF - Macromolecular Theory and Simulations

SN - 1022-1344

IS - 3

M1 - 2300066

ER -