The role of hydrogen bonds in thermodynamic and structural properties in binary mixtures of morpholine + 2-methylcyclohexanol: a combined experimental and computational study

Mirzaee, Razieh; Soltanabadi, Azim; Ranjbar, Shahram; Fakhri, Zahra

doi:10.1007/s11224-021-01808-9

Cited by 4 publications

(2 citation statements)

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“…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%

“…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%

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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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{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%