Modeling Differential Enthalpy of Absorption of CO₂ with Piperazine as a Function of Temperature.

ABSTRACT: Temperature-dependent correlations for equilibrium constants (ln K) and heat of absorption (ΔH_abs) of different reactions (i.e., deprotonation, double deprotonation, carbamate formation, protonated carbamate formation, dicarbamate formation) involved in the piperazine (PZ)/CO₂/H₂O system have been calculated using computational chemistry based ln K values input to the Gibbs-Helmholtz equation. This work also presents an extensive study of gaseous phase free energy and enthalpy for different reactions using composite (G3MP2B3, G3MP2, CBS-QB3, and G4MP2) and density functional theory [B3LYP/6-311++G(d,p)] methods. The explicit solvation shell (ESS) model and SM8T solvation free energy coupled with gaseous phase density functional theory c

SUBMITTER: Gupta M 

PROVIDER: S-EPMC8919260 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature