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Related Experiment Video

Updated: Jul 8, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Monte Carlo structure simulations for aqueous 1,4-dioxane solutions.

Peter I Nagy¹, Gergely Völgyi, Krisztina Takács-Novák

¹Department of Medicinal and Biological Chemistry and the Center for Drug Design and Development, The University of Toledo, Toledo, Ohio 43606-3390, USA. pnagy@utnet.utoledo.edu

The Journal of Physical Chemistry. B

|January 29, 2008

Summary

Monte Carlo simulations reveal how 1,4-dioxane molecules aggregate in aqueous solutions. Dioxane forms hydrogen bonds with water and exhibits ring clustering at higher concentrations.

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Published on: January 25, 2020

Area of Science:

Physical Chemistry
Computational Chemistry
Solution Chemistry

Background:

Understanding the behavior of organic solvents in water is crucial for various chemical processes.
1,4-dioxane is a common solvent with unique structural properties.
Accurate molecular modeling is essential for predicting solution behavior.

Purpose of the Study:

To explore the structural arrangements of 1,4-dioxane in aqueous solutions using Monte Carlo simulations.
To investigate the aggregation patterns and hydrogen bonding interactions of 1,4-dioxane with water.
To validate simulation methods against experimental density data.

Main Methods:

Monte Carlo simulations were performed in the NpT ensemble.
All-atom models of 1,4-dioxane and TIP4P water were used at various concentrations (0.22-1.86 mol/dm3).
RESP charges and ether-specific steric parameters were employed with a 12-6-1 potential.

Main Results:

Simulated densities closely matched experimental values (within 1%).
1,4-dioxane molecules showed favorable ring symmetry center distances (4-8 Å), leading to pair, triad, and tetrad formations.
Dioxane oxygen atoms formed approximately one hydrogen bond per molecule with water, with distances close to optimal.

Conclusions:

Monte Carlo simulations accurately predict the density and structure of aqueous 1,4-dioxane solutions.
1,4-dioxane exhibits significant aggregation behavior and strong hydrogen bonding with water.
Dioxane acts as a remarkable hydrogen bond acceptor in aqueous environments.