Montecarlo simulation study of acid coagulation in casein suspensions

TL;DR

This study uses Monte Carlo simulations to analyze acid-induced coagulation of casein micelles, predicting the pH at which aggregation occurs based on various conditions and interaction potentials.

Contribution

It introduces a detailed simulation model incorporating electrostatic, steric, and van der Waals interactions to predict coagulation behavior of casein micelles.

Findings

Predicted the pH of aggregation transition under different conditions.

Showed the dependence of the isoelectric point on temperature and concentration.

Provided diagrams illustrating coagulation behavior.

Abstract

In this work, we present a computer simulation study of the acid coagulation of casein micelles. For different conditions, we predict the acidity (pH value) at which aggregation transition occurs. The interaction potential implemented consists of three contributions, the electrostatic repulsion, the steric repulsion between the polyelectrolyte brush formed by the $\kappa$-casein exposed segments, and finally, the van der Waals attraction which is responsible for aggregation when the repulsive terms are attenuated by the positive ions present in the system. In our simulations, we employed the radial distribution function as an indicator of the aggregation transition. The predictions of the model, are summarized in diagrams showing the dependence of the isoelectric point on temperature, micelles volume fraction and surface concentration of $\kappa$-casein.