Dynamic viscosities of binary mixtures of cycloalkanes with primary alcohols at T=(293.15, 298.15, and 303.15)K: New UNIFAC-VISCO interaction parameters

2007 ◽  
Vol 39 (2) ◽  
pp. 322-334 ◽  
Author(s):  
Begoña González ◽  
Noelia Calvar ◽  
Ángeles Domínguez ◽  
Jose Tojo
Keyword(s):  
Binary Mixtures ◽  
Interaction Parameters ◽  
Primary Alcohols

scholarly journals Structural and Transport Properties of Binary Mixtures of Deep Eutectic Solvent (Ethaline) with Primary Alcohols: A Molecular Dynamics Study

2021 ◽  
Author(s):  
kishant kumar ◽  
Anand Bharti ◽  
Aditya Sinha
Keyword(s):  
Molecular Dynamics ◽  
Transport Properties ◽  
Binary Mixtures ◽  
Choline Chloride ◽  
Deep Eutectic Solvent ◽  
Deep Eutectic Solvents ◽  
Md Simulations ◽  
Molar Ratio ◽  
Green Solvents ◽  
Primary Alcohols

<table><tr><td>Deep eutectic solvents (DESs) are classified as the green solvents which are considered as an alternative to volatile organic solvents. In this work, the thermophysical, structural and transport properties of binary mixtures of DES ethaline (choline chloride (ChCl) + ethylene glycol (etgly) at a molar ratio of 1:2) with primary alcohols (methanol/ethanol) are studied using molecular dynamics (MD) simulations</td></tr></table> <br>

scholarly journals PARAMETER INTERAKSI BINER KESETIMBANGAN UAP-CAIR CAMPURAN ALKOHOL UNTUK OPTIMASI PROSES PEMURNIAN BIOETANOL

2017 ◽  
Vol 5 (2) ◽  
pp. 37-44 ◽  
Author(s):  
Asalil Mustain ◽  
Anang Takwanto ◽  
Dhoni Hartanto
Keyword(s):  
Interaction Parameters ◽  
Binary Interaction ◽  
Primary Alcohols ◽  
Liquid Equilibrium ◽  
Vapor Liquid Equilibrium ◽  
Temperature Function ◽  
Wide Range ◽  
Equilibrium Data ◽  
Binary Interaction Parameters ◽  
Vapor Liquid

In this work, the binary interaction parameters of vapor-liquid equilibrium for the mixtures of primary alcohols (methanol, ethanol, 1-propanol or 1-butanol) with C5 alcohols were obtained. A total of 15 systems that consisted of isobaric vapor-liquid equilibrium data at atmospheric pressure were selected. The binary interaction parameters were determined as temperature function by correlating the selected vapor-liquid equilibrium data using the Wilson, Non-Random Two-Liquid (NRTL) and Universal Quasi-Chemical (UNIQUAC) activity coefficient models. The binary interaction parameters were described as the temperature-dependent to increase the capability of the parameters for the application in wide range of temperature. The correlation showed good results because the root mean square deviation (RMSD) between the calculation values and experimental data were relatively low. The obtained parameters were very useful for optimizing the distillation column in the bio-ethanol purification process.

Thermodynamics of binary mixtures containing a very strongly polar compound — Part 3: DISQUAC characterization of NMP + organic solvent mixtures

2003 ◽  
Vol 81 (12) ◽  
pp. 1451-1461 ◽  
Author(s):  
J A González ◽  
U Domanska ◽  
J Lachwa
Keyword(s):  
Molecular Structure ◽  
Organic Solvent ◽  
Binary Mixtures ◽  
Mean Field Theory ◽  
Interaction Parameters ◽  
Solvent Mixtures ◽  
Excess Enthalpies ◽  
Dipole Interactions ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid

Binary mixtures of 1-methyl pyrrolidin-2-one (NMP) with alkanes, benzene, toluene, 1-alkanol, or 1-alkyne have been investigated in the framework of the DISQUAC model. The reported interaction parameters change regularly with the molecular structure of the mixture components. The model consistently describes a set of thermodynamic properties, including liquid–liquid equilibria, vapor–liquid equilibria, solid–liquid equilibria, and molar excess enthalpies. A brief comparison of the DISQUAC results and those obtained from the UNIFAC and ERAS models is presented. The experimental excess enthalpies are better represented by DISQUAC than by UNIFAC because this quantity strongly depends on molecular structure. For NMP + alkane mixtures, the liquid–liquid equilibria data are also better represented by DISQUAC, while UNIFAC more accurately describes the vapor–liquid equilibria measurements at temperatures close to the critical point. This result suggests that a mean field theory is not able to represent simultaneously, with the same set of interaction parameters, liquid–liquid and vapor–liquid equilibria at the mentioned temperatures. ERAS fails when treating mixtures with 1-alkanols. This has been attributed to the strong dipole–dipole interactions between NMP molecules, characteristic of the investigated systems. Mixture structure is briefly studied in terms of the concentration–concentration structure factor.Key words: thermodynamics, NMP, organic solvent, self-association, dipole–dipole interactions.

A new combining rule for fluid mixtures

2009 ◽  
Vol 74 (2) ◽  
pp. 363-391 ◽  
Author(s):  
José Alfredo González-Calderón ◽  
Fernando del Río
Keyword(s):  
Experimental Data ◽  
Small Molecules ◽  
Binary Mixtures ◽  
Electrostatic Interactions ◽  
Virial Coefficient ◽  
Virial Coefficients ◽  
Interaction Parameters ◽  
Effective Interactions ◽  
Fluid Mixtures ◽  
The Cross

We present evidence for the regular behaviour of the Boyle temperature TB in gaseous binary mixtures of small molecules with negligible multipolar moments. We use this regularity to construct a new combining rule for the prediction of the cross interaction u12(r) in those mixtures. The combining rule gives TB of the cross interaction as the harmonic mean of the Boyle temperatures of the pure components. The validity of this harmonic rule is based on experimental data of 28 binary mixtures, whose TB have been obtained from experimental data of the cross virial coefficient B12(T). In determining TB we make use of non-conformal potentials that have been proven to represent very accurately the effective interactions of the molecules investigated. The new combining rule is used to give interaction parameters of several dozens of binary mixtures involving noble gases (Ne, Ar, Kr and Xe), diatomic molecules (N2, O2 and CO) and n-alkanes (from methane to n-octane). These interaction parameters lead to a prediction of cross virial coefficients B12(T) within experimental error. Electrostatic interactions, originating in permanent dipolar, quadrupolar, octupolar and hexadecapolar moments and exemplified by molecules of HCl, CO2, CF4 and SF6, depart from the regular non-polar behaviour.

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