Solute–Solvent Interactions in Aqueous Glycylglycine–CuCl2 Solutions: Acoustical and Molecular Dynamics Perspective

Santosh, M.S.; Lyubartsev, Alexander P.; Mirzoev, Alexander; Bhat, D. Krishna

doi:10.1007/s10953-011-9745-8

Cited by 10 publications

(5 citation statements)

References 38 publications

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“…The interactions of solute–solvent molecules were investigated by RDFs . Assuming A as the reference atom and B as the counted atom, RDFs described the relationship between the ratio ( g ( r )) of the density of B atoms in the shell at a distance of r from A atoms to the average density of B atoms in the entire box at a distance r .…”

Section: Simulation Methodologymentioning

confidence: 99%

“…49 The interactions of solute−solvent molecules were investigated by RDFs. 50 Assuming A as the reference atom and B as the counted atom, RDFs described the relationship between the ratio (g(r)) of the density of B atoms in the shell at a distance of r from A atoms to the average density of B atoms in the entire box at a distance r. The higher the g(r) value, the higher the possibility of interactions between the solute and solvent molecules. The system was established by randomly adding 200 solvent and solute molecules, each being geometrically optimized for the vacuum cell with periodic boundary conditions.…”

Section: Methodsmentioning

confidence: 99%

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Experimental and Molecular Dynamics Simulation Study on the Primary Nucleation of Penicillamine Racemate and Its Enantiomers in the Mixture Solvent of Water and Ethanol

Wang

Lü

Zhang

et al. 2020

Ind. Eng. Chem. Res.

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In this work, the solubilities of (D)-and (D,L)penicillamine were first experimentally measured in the binary mixtures of ethanol and water. Then, the primary nucleation rate and various nucleation parameters of (D)-, (L)-, and (D,L)penicillamine crystals were derived by the classical nucleation theory. Finally, molecular dynamics simulations were employed to investigate the intermolecular interactions and the nucleation kinetics through radial distribution function analysis and the Yasuoka−Matsumoto method, respectively. The simulation results were generally consistent with those of experiments. Under the same conditions, the enantiomeric crystals nucleated preferentially than the racemic, and the nucleation rate of the former was higher than that of the latter. Meanwhile, the appearance probability of (D)-penicillamine crystals was greater than that of (L)-penicillamine at low supersaturation levels, and both of them tended to be equal with the increase of the supersaturation level.

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Section: Simulation Methodologymentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Experimental and Molecular Dynamics Simulation Study on the Primary Nucleation of Penicillamine Racemate and Its Enantiomers in the Mixture Solvent of Water and Ethanol

Wang

Lü

Zhang

et al. 2020

Ind. Eng. Chem. Res.

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“…As internal pressure and cohesive energy increase as the concentration of 1,4-dioxane in a chloroform solution increases, the intermolecular interactions, including H-bonding, become stronger. This can lead to changes in the physical properties of the solution, potentially resulting in an increase in specific acoustic impedance, likely due to fluctuations in pressure within the mixture caused by these interactions …”

Section: Resultsmentioning

confidence: 99%

Volumetric and Ultrasonic Studies for the Binary Mixture (1, 4-Dioxane + Chloroform) at T = 295.15, 298.15, 301.15, 304.15, 307.15, 310.15, and 313.15 K

Kouissi,

Toumi,

Bounaz

2024

J. Chem. Eng. Data

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The density ρ and speed of sound u for the binary mixture (1,4dioxane (1) + chloroform (2)) were measured over the whole composition range of 1,4-dioxane at temperatures T = 295.15, 298.15, 301.15, 304.15, 307.15, 310.15, and 313.15 K and at atmospheric pressure. The experimental data were used to calculate the excess molar volume V m E , isobaric thermal expansion coefficient α p , excess isobaric thermal expansion coefficient E p , excess speed of sound u E , isentropic compressibility κ s , excess of isentropic compressibility s E , intermolecular free-length L f , the excess intermolecular free-length L f E , acoustic impedance Z, and the excess acoustic impedance Z E . It was observed that some parameters, including α p , κ s , L f , and Z decrease with increasing 1,4-dioxane mole fraction, while u is in increase. The physicochemical and acoustical parameters indicate the behavior of molecules as temperature increases. The magnitude of intermolecular interactions among the components of the mixtures reflects the nature of the substances. The excess parameters were fitted by using the Redlich−Kister polynomial equation to obtain coefficients and estimate standard error values. Thermodynamic properties can be used to analyze and understand the nature of molecular interactions between two components in a studied mixture.

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“…50 RDFs were applied for exploring the intermolecular interactions between the solute and solvent or additive. 55 Following the work of Wang et al, 6 an 80 × 80 × 80 Å 3 box was first built and inserted by 500 solute and solvent or additive molecules each geometrically preoptimized by the Gaussian computation. Then, the system was energetically minimized to equilibrate with 101.3 kPa and 298.15 K through the successive NVT assembly and NPT assembly using each equilibration time of 2 ns.…”

Section: Methodsmentioning

confidence: 99%

“…RDFs were applied for exploring the intermolecular interactions between the solute and solvent or additive . Following the work of Wang et al, an 80 × 80 × 80 Å 3 box was first built and inserted by 500 solute and solvent or additive molecules each geometrically preoptimized by the Gaussian computation.…”

Section: Simulation Methodologymentioning

confidence: 99%

Effect of Additives on Preferential Crystallization for the Chiral Resolution of Citrulline: Experimental, Statistical, and Molecular Dynamics Simulation Studies

Zhang

Lou

et al. 2022

Crystal Growth & Design

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The molar fraction solubilities of L-, D-, and DL-citrulline were first determined in aqueous solutions with different concentrations of (R)-1,3-butanediol from 283.15 to 328.15 K under 101.3 kPa using the gravimetric method. Then, based on solidstate characterizations such as powder X-ray diffraction (PXRD), Fourier transform infrared (FTIR) spectroscopy, thermal gravity analysis (TGA), differential scanning calorimetry (DSC), and ternary phase diagram, the nature of crystalline DL-citrulline was considered to be a racemic compound. Then, the rates and parameters of primary nucleation of three species in mixtures of water and (R)-1,3-butanediol were experimentally derived through the classical nucleation theory (CNT). After that, topological electrostatic potentials and radial distribution functions were analyzed for exploring the intermolecular interactions between the molecules, and the Yasuoka−Matsumoto (YM) method was employed to simulate the nucleation process. However, the calculated nucleation rates by YM were shown to be 2 orders of magnitude greater than those derived through CNT. Finally, the effect of additives on the appearance probability (P) of racemic and enantiomeric nuclei from the same DL-citrulline solutions at a supersaturation ratio of 2.63 was statistically investigated from 140 nucleation experiments. It was interestingly found that there was only a minor difference between the appearance probabilities of both enantiomeric crystals among 20 batches of nucleations in the absence of additives; however, in the presence of additives, enantiomeric crystals with the same chirality as the additives were totally inhibited, which were utilized for the chiral enrichment of the studied racemic system. By coupling the addition of additives and seeds, L-citrulline or D-citrulline crystals with optical purity above 99% can be produced with a yield up to 25.4% through chiral enrichment from an initial ee of 88%.

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Solute–Solvent Interactions in Aqueous Glycylglycine–CuCl2 Solutions: Acoustical and Molecular Dynamics Perspective

Cited by 10 publications

References 38 publications

Experimental and Molecular Dynamics Simulation Study on the Primary Nucleation of Penicillamine Racemate and Its Enantiomers in the Mixture Solvent of Water and Ethanol

Experimental and Molecular Dynamics Simulation Study on the Primary Nucleation of Penicillamine Racemate and Its Enantiomers in the Mixture Solvent of Water and Ethanol

Volumetric and Ultrasonic Studies for the Binary Mixture (1, 4-Dioxane + Chloroform) at T = 295.15, 298.15, 301.15, 304.15, 307.15, 310.15, and 313.15 K

Effect of Additives on Preferential Crystallization for the Chiral Resolution of Citrulline: Experimental, Statistical, and Molecular Dynamics Simulation Studies

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