Vapour–liquid equilibrium at T=308.15K for binary systems: Dibromomethane+n-heptane, bromotrichloromethane+n-heptane, bromotrichloromethane+dibromomethane, bromotrichloromethane+bromochloromethane and dibromomethane+bromochloromethane. Experimental data and modelling

Martínez-Baños, Lourdes; Embid, José Muñoz; Otı́n, Santos; Artal, Manuela

doi:10.1016/j.fluid.2015.03.023

Cited by 4 publications

(3 citation statements)

References 22 publications

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“…The reliability test is needed for the experimental data because of the errors caused by many reasons. , According to the chemical thermodynamics, the variables of T , P , x , y of any system are restricted by the phase rule and the activity coefficient can be linked to them. Therefore, the reliability of experimental data can be checked by the general formula of thermodynamics and the basic formula is activity coefficient form of the Gibbs–Duhem equation . This method is the thermodynamic consistency test of VLE.…”

Section: Experimental Data and Discussionmentioning

confidence: 99%

“…Therefore, the reliability of experimental data can be checked by the general formula of thermodynamics and the basic formula is activity coefficient form of the Gibbs− Duhem equation. 11 This method is the thermodynamic consistency test of VLE. The semiempirical method recommended by Herington 12 is generally used to test the thermodynamic consistency of binary isobaric experimental data.…”

Section: Data Processingmentioning

confidence: 99%

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Experimental Isobaric Vapor Liquid Equilibrium for Binary Systems Diethylene Glycol Dibenzoate + Diethylene Glycol, Diethylene Glycol Dibenzoate + Octyl Benzoate, and Ternary System Diethylene Glycol Dibenzoate + Diethylene Glycol + Octyl Benzoate at 1.0152 kPa

Qiu-jie

et al. 2018

J. Chem. Eng. Data

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Diethylene glycol dibenzoate (DEDB) is nowadays considered as one of the most promising environment-friendly plasticizers. Isobaric vapor–liquid equilibrium (VLE) data were measured for the binary systems diethylene glycol dibenzoate (DEDB) (1) + diethylene glycol (2), DEDB (1) + octyl benzoate (2) and ternary system DEDB (1) + diethylene glycol (2) + octyl benzoate (3) at 1.0152 kPa using a modified Othmer still, which enriched the basic data for DEDB. The UNIFAC model, Wilson model, and NRTL model were used to predict the VLE data of the binary and ternary systems. The comparison reveals that on average the most accurate VLE predictions are obtained with the NRTL model.

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Section: Experimental Data and Discussionmentioning

confidence: 99%

Section: Data Processingmentioning

confidence: 99%

Experimental Isobaric Vapor Liquid Equilibrium for Binary Systems Diethylene Glycol Dibenzoate + Diethylene Glycol, Diethylene Glycol Dibenzoate + Octyl Benzoate, and Ternary System Diethylene Glycol Dibenzoate + Diethylene Glycol + Octyl Benzoate at 1.0152 kPa

Qiu-jie

et al. 2018

J. Chem. Eng. Data

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“…Many data points were curated from the Majer et al review, where care was taken to select data points which were deemed as reliable by the authors, and for which at least three independent measurements had been made in reasonable agreement. In total, 28 molecules were chosen for a total of 56 data points (28 ρ l data points − and 28 Δ H vap data points ,− ). For Δ H vap of acids, measurements for infinitely dilute gas (as computed in ref ) were sourced, which corresponds to the gas we simulate.…”

Section: Methodsmentioning

confidence: 99%

Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties

Boothroyd¹,

Madin

Mobley

et al. 2022

J. Chem. Theory Comput.

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Developing a sufficiently accurate classical force field representation of molecules is key to realizing the full potential of molecular simulations as a route to gaining a fundamental insight into a broad spectrum of chemical and biological phenomena. This is only possible, however, if the many complex interactions between molecules of different species in the system are accurately captured by the model. Historically, the intermolecular van der Waals (vdW) interactions have primarily been trained against densities and enthalpies of vaporization of pure (single-component) systems, with occasional usage of hydration free energies. In this study, we demonstrate how including physical property data of binary mixtures can better inform these parameters, encoding more information about the underlying physics of the system in complex chemical mixtures. To demonstrate this, we retrain a select number of Lennard-Jones parameters describing the vdW interactions of the OpenFF 1.0.0 (Parsley) fixed charge force field against training sets composed of densities and enthalpies of mixing for binary liquid mixtures as well as densities and enthalpies of vaporization of pure liquid systems and assess the performance of each of these combinations. We show that retraining against the mixture data improves the force field's ability to reproduce mixture properties, including solvation free energies, correcting some systematic errors that exist when training vdW interactions against properties of pure systems only.

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Thermodynamic study of mixtures containing dibromomethane

Matteoli

Lepori

Porcedda

2017

J Therm Anal Calorim

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Vapour–liquid equilibrium at T=308.15K for binary systems: Dibromomethane+n-heptane, bromotrichloromethane+n-heptane, bromotrichloromethane+dibromomethane, bromotrichloromethane+bromochloromethane and dibromomethane+bromochloromethane. Experimental data and modelling

Cited by 4 publications

References 22 publications

Experimental Isobaric Vapor Liquid Equilibrium for Binary Systems Diethylene Glycol Dibenzoate + Diethylene Glycol, Diethylene Glycol Dibenzoate + Octyl Benzoate, and Ternary System Diethylene Glycol Dibenzoate + Diethylene Glycol + Octyl Benzoate at 1.0152 kPa

Experimental Isobaric Vapor Liquid Equilibrium for Binary Systems Diethylene Glycol Dibenzoate + Diethylene Glycol, Diethylene Glycol Dibenzoate + Octyl Benzoate, and Ternary System Diethylene Glycol Dibenzoate + Diethylene Glycol + Octyl Benzoate at 1.0152 kPa

Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties

Thermodynamic study of mixtures containing dibromomethane

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