Influence of the Treatment of Nonbonded Interactions on the Thermodynamic and Transport Properties of Pure Liquids Calculated Using the 2016H66 Force Field

2019 ◽  
Vol 15 (3) ◽  
pp. 1806-1826 ◽  
Author(s):  
Yan M. H. Gonçalves ◽  
Caroline Senac ◽  
Patrick F. J. Fuchs ◽  
Philippe H. Hünenberger ◽  
Bruno A. C. Horta
Keyword(s):  
Force Field ◽  
Transport Properties ◽  
Nonbonded Interactions ◽  
Thermodynamic And Transport Properties

scholarly journals Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations

2017 ◽  
Vol 121 (35) ◽  
pp. 8367-8376 ◽  
Author(s):  
Seyed Hossein Jamali ◽  
Mahinder Ramdin ◽  
Tim M. Becker ◽  
Shwet Kumar Rinwa ◽  
Wim Buijs ◽  
...  
Keyword(s):  
Force Field ◽  
Transport Properties ◽  
Crown Ethers ◽  
Molecular Simulations ◽  
Field Development ◽  
Force Field Development ◽  
Thermodynamic And Transport Properties

Thermodynamic and Transport Properties of Some Disaccharides in Aqueous Ammonium Sulfate Solutions at Various Temperatures

2008 ◽  
Vol 53 (8) ◽  
pp. 1713-1724 ◽  
Author(s):  
Parampaul K. Banipal ◽  
Vickramjeet Singh ◽  
Gurpreet Kaur ◽  
Mandeep Kaur ◽  
Tarlok S. Banipal
Keyword(s):  
Transport Properties ◽  
Ammonium Sulfate ◽  
Sulfate Solutions ◽  
Thermodynamic And Transport Properties

Interpreting equilibrium-conductivity and conductivity-relaxation measurements to establish thermodynamic and transport properties for multiple charged defect conducting ceramics

2015 ◽  
Vol 182 ◽  
pp. 49-74 ◽  
Author(s):  
Huayang Zhu ◽  
Sandrine Ricote ◽  
W. Grover Coors ◽  
Robert J. Kee
Keyword(s):  
Transport Properties ◽  
Material Properties ◽  
Ceramic Materials ◽  
Barium Zirconate ◽  
Charged Defect ◽  
Conductivity Measurements ◽  
Conductivity Relaxation ◽  
Kinetics Parameters ◽  
Relaxation Measurements ◽  
Thermodynamic And Transport Properties

A model-based interpretation of measured equilibrium conductivity and conductivity relaxation is developed to establish thermodynamic, transport, and kinetics parameters for multiple charged defect conducting (MCDC) ceramic materials. The present study focuses on 10% yttrium-doped barium zirconate (BZY10). In principle, using the Nernst–Einstein relationship, equilibrium conductivity measurements are sufficient to establish thermodynamic and transport properties. However, in practice it is difficult to establish unique sets of properties using equilibrium conductivity alone. Combining equilibrium and conductivity-relaxation measurements serves to significantly improve the quantitative fidelity of the derived material properties. The models are developed using a Nernst–Planck–Poisson (NPP) formulation, which enables the quantitative representation of conductivity relaxations caused by very large changes in oxygen partial pressure.

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