Abstract
Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together with two united atom models for DMF [Chalaris M., Samios J., J. Chem. Phys., 2000, 112, 8581; Cordeiro J., Int. J. Quantum Chem., 1997, 65, 709] were used. Our principal analyses concern the behaviour of structural properties in terms of radial distribution functions, and the number of hydrogen bonds between molecules of different species as well as thermodynamic properties. Namely, we explore the density, excess mixing molar volume and enthalpy, the heat capacity and excess mixing heat capacity. Finally, the self-diffusion coefficients of species and the dielectric constant of the system are discussed. In addition, surface tension of water-DMF mixtures has been calculated and analyzed.
Highlights
N,N-dimethylformamide (DMF) is a multipurpose organic solvent with widespread applications in chemistry and related areas of much practical importance, see e.g., [1,2,3]
The studies of microscopic structure have been performed using neutron and electron diffraction, NMR and dielectric spectroscopy; data resulting from measurements of various properties, like density, excess molar volume and enthalpy, excess molar heat capacity, selfdiffusion coefficients, dielectric constant have been reported in [4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25]
A combination of SPC-E and Cordeiro model leads to a pronounced underestimation of density in the entire composition range
Summary
N,N-dimethylformamide (DMF) is a multipurpose organic solvent with widespread applications in chemistry and related areas of much practical importance, see e.g., [1,2,3]. In several processes it is used as a co-solvent. Given the importance of DMF and of its mixtures with water and several organic solvents, investigation of the properties of such complex molecular systems has been undertaken using a variety of experimental techniques. Some experimental observations were supported by quantum chemical calculations [26, 27]
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