Coarse-Grained Models for Constant pH Simulations of Carboxylic Acids
Naeyma N Islam1, Arjun Sharma1, Gaurav Gyawali1
1Department of Chemistry , University of New Orleans , New Orleans , Louisiana 70148 , United States.
Abstract:
A model for carboxylic acids, in both the protonated and deprotonated states, is developed in which hydrogen interaction sites are not used and all interactions are short-ranged. A method for constant pH simulations, which exploits these features of the model, is developed. The constant pH method samples protonation states by making discrete Monte Carlo steps and is able to efficiently move between states in two steps. The method is applied to the polymer poly(methacrylic acid), a pH-responsive polymer that undergoes structural changes as a function of pH. The model is able to reproduce the structural changes induced by pH.
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