Abstract
In this paper, we study the dielectric properties of water-N,N dimethylformamide (DMF) mixtures over the whole composition range using a molecular dynamics (MD) simulation. The static and microwave frequency-dependent dielectric properties of the mixtures are calculated from MD trajectories of at least 2 ns length and compared to those of available measurements. We find that the short-ranged structural correlation between neighboring water and DMF molecules strongly influences the static dielectric properties of mixtures. In terms of the dynamics, we report time correlation functions for the dipole densities of mixtures and find that their long-time behavior can be reasonably described by biexponential decays, which means the dielectric relaxations of these mixtures are governed by complex multitimescale mechanisms of rotational diffusion. The dipole density relaxation time is a non-monotonic function of composition passing through a maximum around 0.5 mole fraction DMF, in agreement with the measured main dielectric relaxation time of mixtures.
Highlights
It is well known that microwaves can speed up chemical reactions for the synthesis of organic and inorganic materials [1,2], and sinter metal oxides with high-energy efficiency [3]
Some investigations have been devoted to the molecular dynamics of the DMF [11], the influence of hydrogen bonding on its aqueous solutions is not well understood
The aim of this contribution is to address these questions by studying the dielectric relaxation behavior of DMF aqueous solutions at room temperature because dielectric properties are fundamental for a deep understanding of polar liquids [12,13,14,15,16,17]
Summary
It is well known that microwaves can speed up chemical reactions for the synthesis of organic and inorganic materials [1,2], and sinter metal oxides with high-energy efficiency [3]. Some investigations have been devoted to the molecular dynamics of the DMF [11], the influence of hydrogen bonding on its aqueous solutions is not well understood. The aim of this contribution is to address these questions by studying the dielectric relaxation behavior of DMF aqueous solutions at room temperature because dielectric properties are fundamental for a deep understanding of polar liquids [12,13,14,15,16,17]. To study the dielectric properties of DMF aqueous solutions, we have performed MD simulations. Statistically accurate calculations of these collective properties will need very long simulations since only one value of a given collective quantity is got at each time step
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