Composition-Dependent Dielectric Properties of DMF-Water Mixtures by Molecular Dynamics Simulations

Jia, Guozhu; Huang, Keh‐Ning; Yang, Lijun; Yang, Xiaoqing

doi:10.3390/ijms10041590

Cited by 33 publications

(13 citation statements)

References 23 publications

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“…The hard double-charged cation is preferably solvated by water (the hardest of the solvents under consideration), and as its fraction in solution decreases, the nickel halide is salted out. The same result follows also from the formation of stable heteromolecular associates of water with organic solvent, which was confirmed by thermodynamic methods [15][16][17][18][19][20]. Similar effect is also observed for the other systems considered in this work.…”

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confidence: 88%

Solubility of d-element salts in organic and aqueous–organic solvents: II. Effect of halocomplex formation on solubility of cobalt bromide and chloride and nickel chloride

et al. 2016

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Solubility of salts in the systems MCl 2 -H 2 O-Solv (M = Co, Ni) and CoBr 2 -H 2 O-Solv (Solv = dimethyl sulfoxide, dimethyl formamide, and dimethyl acetamide) at 25°C was measured experimentally. Dominating species of cobalt and nickel halides existing in various concentration regions were identified by analysis of electron absorption spectra. It was shown that the major factor defining solubility is the interaction of halocomplexes of metal ions with solvent molecules. 1 For communication I, see [1].In absence of complexation with anions (in the systems with cobalt, cadmium and copper sulfates in organic and mixed aqueous-organic solvents) ionic association is the dominating process in concentrated solutions and, as a consequence, solubility is determined mainly by the solvent dielectric permittivity [1]. This paper presents results of studying systems consisting of cobalt and nickel halides in aqueous-organic mixtures with various content of non-aqueous oxygendonor solvents: dimethyl sulfoxide (DMSO), dimethyl acetamide (DMA), and dimethyl formamide (DMF). All organic solvents used in the work are miscible continuously with water, values of their dielectric permittivity and donor ability [2] (Table 1) decrease in rather broad ranges, which makes it possible to reveal the influence of these factors on solubility of salts in the systems under study.The formation of several coordination compounds (rather stable halocomplexes in solution and various solid crystal solvates) makes the behavior of aqueousorganic solutions of such salts more diverse than that of the systems containing sulfates of d-elements, where ionic association is the dominating process [1]. The study of solubility in the systems copper(II) halideaqueous-organic solvent [3] has shown that the formation of halocomplexes along with resolvation leads to the fact that the stability of formed halocomplexes [4, 5], but not dielectric permittivity of a solvent, becomes the major factor defining the solubility.The formation of halocomplexes in ternary systems leads to the increase in the number of species present in the solution. In this case the solubility should be influenced by not so much by macroparameters of separate components (properties of salt and solvents) as by a combination of reactions proceeding between a solute and a solvent.We have carried out the following research to check this hypothesis. Solubility of cobalt and nickel salts in aqueous-organic solutions was measured experimentally, and compositions of the equilibrium

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confidence: 88%

Solubility of d-element salts in organic and aqueous–organic solvents: II. Effect of halocomplex formation on solubility of cobalt bromide and chloride and nickel chloride

et al. 2016

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“…For DMF molecules, a modification of OPLS-AA was the Lennard-Jones parameters of carbon on methyl groups. With this modification H-bonds were found between DMF-water, 20,21 however, it was not tested with pure DMF.…”

Section: Introductionmentioning

confidence: 91%

Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

Gao

Niu

Lin

et al. 2014

The Journal of Chemical Physics

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The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform external electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.

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“…However, the dielectric constant of the system decreases when the number of hydrogen bonds decreases. Jia et al 78 explored the static and microwave frequency dependent dielectric properties of water‐N,N‐dimethylformamide (DMF) mixtures over the entire composition range. It is found that hydrogen bond is one of the factors affecting the dielectric constant.…”

Section: Molecular Simulation Study Of Microwave‐assisted Azeotropic ...mentioning

confidence: 99%

Research progress on the formation mechanism of azeotrope and its separation process in microwave field

Zeng

Jia

et al. 2021

J of Chemical Tech & Biotech

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In the process of petrochemical, coal chemical, and pharmaceutical industries, a large amount of azeotrope is usually produced. The traditional method of separating azeotrope consumes a lot of energy. Therefore, it is of great significance to develop a low energy consumption and high efficiency method of separating azeotrope to achieve economic benefits and reduce energy consumption. The use of microwave fields for enhanced distillation processes to separate azeotrope is currently of great interest. In this paper, the mechanism of azeotropic formation is reviewed from three aspects: experimental studies, quantum chemical calculations and molecular simulations, and the influence of cluster structure on azeotropic formation is analyzed. Then the paper discusses the experimental study of microwave‐enhanced distillation process to separate azeotrope and the molecular simulation process, and the mechanism of microwave‐assisted azeotropic separation and the feasibility of industrialization are analyzed. © 2021 Society of Chemical Industry (SCI).

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Composition-Dependent Dielectric Properties of DMF-Water Mixtures by Molecular Dynamics Simulations

Cited by 33 publications

References 23 publications

Solubility of d-element salts in organic and aqueous–organic solvents: II. Effect of halocomplex formation on solubility of cobalt bromide and chloride and nickel chloride

Solubility of d-element salts in organic and aqueous–organic solvents: II. Effect of halocomplex formation on solubility of cobalt bromide and chloride and nickel chloride

Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

Research progress on the formation mechanism of azeotrope and its separation process in microwave field

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