SHAKTI (version 0.1.0)

Thermo_parameters: Estimation of Thermodynamic Parameters

Description

Calculates delta H, delta S, and delta G across temperature and non-temperature treatments using regression-derived slope and intercept values, integrating van’t Hoff and Gibbs-based relationships. This function assesses spontaneity, energetic favourability, and system randomness, providing a comprehensive thermodynamic profile for interpreting adsorption energetics.

Usage

Thermo_parameters(lnKd, Temp, Slope, Intercept)

Value

• Delta_H: Change in the standard enthalpy

• Delta_S: Change in the standard entropy

• Delta_G: Change in the standard Gibbs free energy

• Descriptive: Mean and standard error of the thermodynamic parameters

Arguments

lnKd

Natural logarithm of distribution coefficient corresponding to each initial graded concentrations

Temp

Temperature in Kelvin

Slope

Estimated slope of the fitted line

Intercept

Estimated intercept of the fitted line

References

• Roy, A., Manjaiah, K. M., Datta, S. P., Rakshit, D., Barman, M., Ray, P., Golui, D., Raza, M. B., Tigga, P., Mondal, S., Vishwanath, Meena, S., & Meena, P. (2025). Effect of Low-Molecular-Weight Organic Acids and Silicon on Arsenic Adsorption and Desorption in a Paddy Soil of Bengal Delta Plain: Insights from Thermodynamics and Equilibrium Modeling. Water, Air, & Soil Pollution, 236(6), 344. https://doi.org/10.1007/s11270-025-07963-7

• Yi, Z., Yao, J., Zhu, M., Chen, H., Wang, F., & Liu, X. (2016). Kinetics, equilibrium, and thermodynamics investigation on the adsorption of lead (II) by coal-based activated carbon. SpringerPlus, 5(1), 1160. https://doi.org/10.1186/s40064-016-2839-4

Examples

lnKd <- c(7,8)
Temp <- 298
Slope <- c(-180, -200)
Intercept <- c(5, 6)
my.tp <- Thermo_parameters(lnKd, Temp, Slope, Intercept)