On the applicability of regular solution and Flory‐Huggins theories to asphaltene liquid mixtures

Author(s):  
Phillip Choi
1986 ◽  
Vol 64 (1) ◽  
pp. 46-50 ◽  
Author(s):  
A. V. Anantaraman

Excess volumes and viscosities of binary liquid mixtures of N-methylpyrrolidinone – tetrahydrofuran and propylene carbonate – acetonitrile are measured and examined in the light of empirical theories such as absolute rate, free volume, and regular solution theories. It is shown that non-ideality arises due to (a) shape factors, (b) molecular interaction, and that the two properties, excess volume and viscosity, illustrate these two aspects of non-ideality.


1980 ◽  
Vol 41 (C7) ◽  
pp. C7-133-C7-136 ◽  
Author(s):  
J. del Cueto ◽  
R. L. Johnson ◽  
T. Rohde ◽  
F. H. Wirth ◽  
E. H. Graf

Author(s):  
V.N. Petrov ◽  
◽  
V.F. Sopin ◽  
L.A. Akhmetzyanova ◽  
Ya.S. Petrova ◽  
...  

2019 ◽  
Author(s):  
Samson Semenovich Kutateladze ◽  
G.I. Bobrovich ◽  
I. I. Gogonin ◽  
N.N. Mamontova ◽  
V.N. Moskvicheva

2020 ◽  
Author(s):  
Marc Riera ◽  
Alan Hirales ◽  
Raja Ghosh ◽  
Francesco Paesani

<div> <div> <div> <p>Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/computational frameworks are developed from coupled cluster reference data for neat methane and mixed methane/water systems. It is shown that that the MB-nrg PEFs achieve subchemical accuracy in the representation of individual many-body effects in small clusters and enables predictive simulations from the gas to the liquid phase. Analysis of structural properties calculated from molecular dynamics simulations of liquid methane and methane/water mixtures using both TTM-nrg and MB-nrg PEFs indicates that, while accounting for polarization effects is important for a correct description of many-body interactions in the liquid phase, an accurate representation of short-range interactions, as provided by the MB-nrg PEFs, is necessary for a quantitative description of the local solvation structure in liquid mixtures. </p> </div> </div> </div>


Author(s):  
Nicola Molinari ◽  
Jonathan P. Mailoa ◽  
Boris Kozinsky

We show that strong cation-anion interactions in a wide range of lithium-salt/ionic liquid mixtures result in a negative lithium transference number, using molecular dynamics simulations and rigorous concentrated solution theory. This behavior fundamentally deviates from the one obtained using self-diffusion coefficient analysis and agrees well with experimental electrophoretic NMR measurements, which accounts for ion correlations. We extend these findings to several ionic liquid compositions. We investigate the degree of spatial ionic coordination employing single-linkage cluster analysis, unveiling asymmetrical anion-cation clusters. Additionally, we formulate a way to compute the effective lithium charge that corresponds to and agrees well with electrophoretic measurements and show that lithium effectively carries a negative charge in a remarkably wide range of chemistries and concentrations. The generality of our observation has significant implications for the energy storage community, emphasizing the need to reconsider the potential of these systems as next generation battery electrolytes.<br>


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