Effect of the range of particle cohesion on the phase behavior and thermodynamic properties of fluids

2020 ◽  
Vol 153 (24) ◽  
pp. 244502
Author(s):  
Richard J. Sadus
Keyword(s):  
Thermodynamic Properties ◽  
Phase Behavior

Expanding the Applications of the SAFT-γ Mie Group-Contribution Equation of State: Prediction of Thermodynamic Properties and Phase Behavior of Mixtures

2020 ◽  
Vol 65 (12) ◽  
pp. 5862-5890
Author(s):  
Andrew J. Haslam ◽  
Alfonso González-Pérez ◽  
Silvia Di Lecce ◽  
Siti H. Khalit ◽  
Felipe A. Perdomo ◽  
...  
Keyword(s):  
Equation Of State ◽  
Thermodynamic Properties ◽  
Phase Behavior ◽  
Group Contribution ◽  
State Prediction

scholarly journals Phase Behavior in NaSiCON Electrolytes and Electrodes

2020 ◽  
Author(s):  
Zeyu Deng ◽  
Gopalakrishnan Sai Gautam ◽  
Sanjeev Krishna Kolli ◽  
Jean-Nöel Chotard ◽  
Anthony K. Cheetham ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Phase Separation ◽  
Transition Metal ◽  
Thermodynamic Properties ◽  
Solid Electrolyte ◽  
Phase Behavior ◽  
Density Functional ◽  
Electrode Materials ◽  
Density Functional Theory Calculations ◽  
Rhombohedral Structure

<p>The replacement of the presently used liquid electrolytes by a non-flammable solid electrolyte is an important avenue to create safer batteries. The Natrium Superionic CONductor<b> </b>(NaSiCON) Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub> (0 < x < 3) that displays high bulk ionic conductivity and good stability towards other NaSiCON-based electrodes is a good solid electrolyte in NaSiCON-based batteries. Despite the sizeable share of research on Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub>, the structural and thermodynamic properties of NaSiCON require better understanding for more efficient synthesis and optimization as a solid electrolyte, which often follows chemical intuition. Here, we analyze the thermodynamic properties of the NaSiCON electrolyte by constructing the Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub> phase diagram, based on density functional theory calculations, a cluster expansion framework, and Monte Carlo simulations. Specifically, we build the phase diagram as a function of temperature and composition (0 < x < 3) for the high-temperature rhombohedral structure, which has been also observed in several positive electrode materials, such as Na<sub>3</sub>Ti<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub>, Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub> and Na<sub>3</sub>Cr<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub>. Through the phase diagram, we identify the concentration domains providing the highest Na<sup>+</sup>-ion conductivity and previously unreported phase-separation behavior across three different single-phase regions. Further, we note the similarities in the phase behavior between Na<sub>1+x</sub>Zr<sub>2</sub>Si<sub>x</sub>P<sub>3-x</sub>O<sub>12</sub> and other NaSiCON-based mono-transition metal electrodes and discuss the potential competition between thermodynamics and kinetics in experimentally observed phase separation. Our work is an important addition in understanding the thermodynamics of NaSiCON-based materials and in the development of inexpensive Na-ion batteries. From our results we propose that the addition of SiO<sub>4</sub><sup>4–</sup> moieties to single-transition metal NaSiCON-phosphate-based electrodes will slow significantly the kinetics toward phase separation. </p>

Phase Behavior and Thermodynamic Properties of Ionic Liquids, Ionic Liquid Mixtures, and Ionic Liquid Solutions

ChemInform ◽  
2006 ◽  
Vol 37 (1) ◽  
Author(s):  
L. P. N. Rebelo ◽  
V. Najdanovic-Visak ◽  
R. Gomes de Azevedo ◽  
J. M. S. S. Esperanca ◽  
M. Nunes da Ponte ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Thermodynamic Properties ◽  
Phase Behavior ◽  
Liquid Mixtures ◽  
Liquid Solutions

scholarly journals Mechanical, Adhesive and Thermodynamic Properties of Hollow Nanoparticles

2000 ◽  
Vol 651 ◽  
Author(s):  
U. S. Sch warz ◽  
S. A. Safran ◽  
S. Komura
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Phase Behavior ◽  
Elastic Deformation ◽  
Wall Thickness ◽  
Mechanical Stability ◽  
Van Der Waals ◽  
Spherical Nanoparticles ◽  
Adhesive Properties ◽  
Hollow Nanoparticles

AbstractWhen sheets of layeredmaterial like C., WS2 or BN are restricted to [ ]nite sizes, they generally form single- and multi-walled hollow nanoparticles in order to avoiddangling bonds. Using contin uum approaches to model elastic deformation and van der Waals in teractions of spherical nanoparticles, we predict the variation of mechanical stability, adhesive properties and phase behavior with radius R and thickness h. We find that mechanical stability is limited by forces in the nN range and pressures in the GPa range. Adhesion energies scale linearly with R, but depend only weakly on h. Deformation due to van der Waals adhesion occurs for single-walled particles for radii of few nm, but is quickly suppressed for increasing thickness. As R is increased, the gas-liquid coexistence disappears from the phase diagram for particle radii in the range of 1-3 nm (depending on wall thickness) since the in teraction rangedecreases like 1/R.

Prediction of Thermodynamic Properties and Phase Behavior of Fluids and Mixtures with the SAFT-γ Mie Group-Contribution Equation of State

2014 ◽  
Vol 59 (10) ◽  
pp. 3272-3288 ◽  
Author(s):  
Simon Dufal ◽  
Vasileios Papaioannou ◽  
Majid Sadeqzadeh ◽  
Thomas Pogiatzis ◽  
Alexandros Chremos ◽  
...  
Keyword(s):  
Equation Of State ◽  
Thermodynamic Properties ◽  
Phase Behavior ◽  
Group Contribution
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