Thermal and Thermodynamic Parameters for Glycine (GL) Solvation in Water Theoretically

Abstract

The thermal and thermodynamic calculations by using Gaussian 09 were carried out. The aim of this work is to evaluate the physical parameters necessary for solvation process and use them for the calculation of individual thermodynamic parameters which necessary for explaining solvent effect parameters in water. Beginning from the partition functions for the compound used, individual and statistical thermodynamic were calculated and their values were discussed.

Interpretable models for extrapolation in scientific machine learning

“…This is consistent with general thermodynamic considerations, as vibrational and rotational degrees of freedom give rise to heat capacity, 60,61 and heat capacity is proportional to a factor with dependence on zpve. 62 Fish weight is strongly predicted (r 2 = 0.98) by the square of the length2 property multiplied by factors related to width and the ratio of height to length3, which differs from the basic intuition that weight scales linearly with volume, which in a rst-order approximation is the simple product of length, width, and height. The feature for predicting the compressive strength of concrete includes roughly half of the variables available in the original dataset, which suggests that several ingredients in the concrete formulation (water, cement, aggregates) are signicantly more important for predicting compressive strength than others (y ash, furnace slag, and superplasticizers) which are not present in the engineered feature.…”