Package: SHAKTI 0.1.0

SHAKTI: Suite for Heat-Related Adsorption Knowledge and Thermodynamic Inference

A comprehensive framework for quantifying the fundamental thermodynamic parameters of adsorption reactions—changes in the standard Gibbs free energy (delta G), enthalpy (delta H), and entropy (delta S)—is essential for understanding the spontaneity, heat effects, and molecular ordering associated with sorption processes. By analysing temperature-dependent equilibrium data, thermodynamic interpretation expands adsorption studies beyond conventional isotherm fitting, offering deeper insight into underlying mechanisms and surface–solute interactions. Such an approach typically involves evaluating equilibrium coefficients across multiple temperatures and non-temperature treatments, deriving thermodynamic parameters using established thermodynamic relationships, and determining delta G as a temperature-specific indicator of adsorption favourability. This analytical pathway is widely applicable across environmental science, soil science, chemistry, materials science, and engineering, where reliable assessment of sorption behaviour is critical for examining contaminant retention, nutrient dynamics, and the behaviour of natural and engineered surfaces. By focusing specifically on thermodynamic inference, this framework complements existing adsorption isotherm-fitting packages such as “AdIsMF” <https://CRAN.R-project.org/package=AdIsMF> <doi:10.32614/CRAN.package.AdIsMF>, and strengthens the scientific basis for interpreting adsorption energetics in both research and applied contexts. Details can be found in Roy et al. (2025) <doi:10.1007/s11270-025-07963-7>.

Authors:Arkaprava Roy [aut], Debopam Rakshit [aut, cre], Siba Prasad Datta [aut], Kanchikeri Math Manjaiah [aut], Mandira Barman [aut], Debashis Mandal [aut]