Glycol-Water Interactions and co-existing phases and Temperature Dependent Solubility. An Example Of Carbon-Hydrogen Chemistry In Water

TL;DR

This paper develops a semi-classical Lennard-Jones-like model to analyze Glycol-Water interactions, phase behavior, and solubility, supported by molecular dynamics and statistical mechanics, relevant to biochemistry and chemical engineering.

Contribution

It introduces a generalized Lennard-Jones-like theory for Glycol-Water systems, incorporating fractional powers and validated by molecular dynamics, offering a simplified yet accurate approach to phase dynamics.

Findings

Derived exact molecular distributions from maximum entropy principles.

Validated the model against molecular dynamics simulations.

Provided insights into temperature-dependent solubility and phase behavior.

Abstract

Recently there has been great interest in Glycol-Water chemistry and solubility and temperature dependent phase dynamics. The Glycol-Water biochemistry of interactions is present in plant biology and chemistry, is of great interest to chemical engineers and biochemists as it is a paradigm of Carbon-Hydrogen Water organic chemistry. There is an interest moreover in formulating a simpler theory and computation model for the Glycol-Water interaction and phase dynamics, that is not fully quantum mechanical yet has the high accuracy available from a fully quantum mechanical theory of phase transitions of fluids and Fermi systems. Along these lines of research interest we have derived a Lennard-Jones -like theory of interacting molecules-Water in a dissolved adducts of Glycol-Water system interacting by Hydrogen bonds whose validity is supported at the scale of interactions by other independent molecular dynamics investigations that utilize force fields dependent on their experimental fittings to the Lennard-Jones potential and where we have relaxed or generalized the potential to arbitrary and possibly fractional powers. The theory then is a semi-classical theory as the repulsion of particles is incorporated in the Lennard-Jones -like potential's energy required to bring two molecules together, a repulsion of sorts. We derive distributions for the molecular species that are exactly solved, and are derived from maximum entropy, here the semi-classical analogue of the Hamiltonian superposition of quantum phase theory of fluids. We also derive the similar statistics from the microscopic SDEs stochastic differential dynamics equations, verifying the macroscopic state function entropic-thermodynamic derivation.