Experimental and computational studies of binary mixtures of cis and trans 2-methylcyclohexanol + cyclohexylamine

Ranjbar, Shahram; Soltanabadi, Azim; Fakhri, Zahra

doi:10.1016/j.molliq.2017.03.089

Cited by 10 publications

(3 citation statements)

References 48 publications

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“…In the present study the viscosity coefficients have been transformed into their decimal logarithm and entered into the group-additivity calculation as log(η). The main sources of experimental viscosity data have been the collective papers of Suzuki et al [5,7] and Katritzky et al [6], supplemented by more recently published experimental results for alkanes [11,12,13,14], haloalkanes [15,16], alkanols [17,18,19,20], alkylamines [21,22,23,24], aminoalcohols [25,26,27], ethers [28,29], aminoethers [30], acetals [31], ketones [32], esters [33,34,35,36,37,38,39,40,41,42,43], hydroxyesters [44,45], carbonate esters [46], and amides [47,48,49,50,51,52]. Beyond these, experimental data have been added for compounds with atom groups that have not yet been represented in the parameters table: phosphoric acid esters [53,54,55], phosphoric acid amides [56], siloxanes [57] and in particular ionic liquids [32,58,59,60,61,62,…”

Section: Resultsmentioning

confidence: 99%

Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution

Naef

Acree

2017

Molecules

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The application of a commonly used computer algorithm based on the group-additivity method for the calculation of the liquid viscosity coefficient at 293.15 K and the activity coefficient at infinite dilution in water at 298.15 K of organic molecules is presented. The method is based on the complete breakdown of the molecules into their constituting atoms, further subdividing them by their immediate neighborhood. A fast Gauss–Seidel fitting method using experimental data from literature is applied for the calculation of the atom groups’ contributions. Plausibility tests have been carried out on each of the calculations using a ten-fold cross-validation procedure which confirms the excellent predictive quality of the method. The goodness of fit (Q2) and the standard deviation (σ) of the cross-validation calculations for the viscosity coefficient, expressed as log(η), was 0.9728 and 0.11, respectively, for 413 test molecules, and for the activity coefficient log(γ)∞ the corresponding values were 0.9736 and 0.31, respectively, for 621 test compounds. The present approach has proven its versatility in that it enabled the simultaneous evaluation of the liquid viscosity of normal organic compounds as well as of ionic liquids.

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Section: Resultsmentioning

confidence: 99%

Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution

Naef

Acree

2017

Molecules

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“…By the Ewald method, the electrostatic long-range interactions with a precision of 1 � 10 À 6 were calculated. [41][42][43][44] First, the simulations were run under isothermal-isobaric conditions in the NPT ensemble from low density to the convergence of the system energy. To calculate the densities of mole fractions, the simulations were continued for 1.0 ns under constant T and P. Simulations in the NVT ensemble were run to equilibrium for 0.5 ns and continued until production for a further 1.0 ns.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…Also, the Verlet leapfrog algorithm, with a time step of 1.0 fs, was used in the integration of the equation of motion. By the Ewald method, the electrostatic long‐range interactions with a precision of

{1 \times 10^{ - 6} }

were calculated [41–44] . First, the simulations were run under isothermal‐isobaric conditions in the NPT ensemble from low density to the convergence of the system energy.…”

Section: Computational Sectionmentioning

confidence: 99%

A Combined Experimental, DFT and Molecular Dynamics Simulation Study of Binary Mixture of Ethylbenzene and Aniline

Fakhri,

Soltanabadi

2024

ChemistrySelect

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Density and viscosity values of the binary mixture of ethylbenzene and aniline have been experimentally measured in different mole fractions at temperatures of 293.15 to 313.15 K and at an absolute pressure of 86.7 kPa. Based on the obtained experimental data, the excess molar volume and viscosity deviations have been reported, which can interpret the interactions in this mixture. The obtained data were fitted with the Redlich‐Kister equation. In addition, the viscosity results are discussed using the equation proposed by Gruenberg‐Nissan. After experimental studies, in order to investigate the interactions of these two components and their mixture, quantum mechanical calculations and molecular dynamics simulation have been used. In this way, the structures of the desired molecules have been optimized. Then Atoms in Molecules (AIM) and frontier molecular orbital (FMO) techniques have been used for a more detailed investigation. Finally, by plotting radial distribution functions (RDFs) obtained from molecular dynamics, these interactions have been investigated in a more comprehensive way. In addition, the simulated densities at 298.15 K have been reported. At the end, clear pictures of the interactions of molecules in mixtures were obtained by comparing the achievements of experimental measurements, quantum chemical and calculations MD simulation.

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A combined experimental and computational investigation of the binary mixtures of 2-methylcyclohexanol and isobutanol

2021

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Experimental and computational studies of binary mixtures of cis and trans 2-methylcyclohexanol + cyclohexylamine

Cited by 10 publications

References 48 publications

Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution

Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution

A Combined Experimental, DFT and Molecular Dynamics Simulation Study of Binary Mixture of Ethylbenzene and Aniline

A combined experimental and computational investigation of the binary mixtures of 2-methylcyclohexanol and isobutanol

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