scholarly journals Physical property prediction based on molecular simulation for simple model fluids.

1995 ◽  
Vol 28 (1) ◽  
pp. 1-7 ◽  
Author(s):  
Koichiro Nakanishi
Keyword(s):  
Simple Model ◽  
Molecular Simulation ◽  
Physical Property ◽  
Property Prediction ◽  
Model Fluids

scholarly journals Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling

RSC Advances ◽  
2020 ◽  
Vol 10 (54) ◽  
pp. 32370-32392
Author(s):  
S. S. M. Lock ◽  
K. K. Lau ◽  
Norwahyu Jusoh ◽  
A. M. Shariff ◽  
Y. F. Yeong ◽  
...  
Keyword(s):  
Transport Properties ◽  
Molecular Simulation ◽  
Gas Transport ◽  
Physical Property ◽  
Operating Conditions ◽  
Polysulfone Membrane ◽  
Empirical Modelling ◽  
Transport Studies ◽  
Ultrathin Membranes

Pioneering work to elucidate and model the effect of operating conditions on physical and transport properties of ultrathin membranes.

Physical Property Prediction for Waste Cooking Oil Biodiesel

2014 ◽  
Vol 7 (1) ◽  
pp. 62-68 ◽  
Author(s):  
Deng-Fang Ruan ◽  
Zhi-Hao Chen ◽  
Kui-Fang Wang ◽  
Yuan Chen ◽  
Fan Yang
Keyword(s):  
Surface Tension ◽  
Acid Methyl Ester ◽  
Physical Property ◽  
Waste Cooking Oil ◽  
Estimation Accuracy ◽  
Experimental Measurements ◽  
Property Prediction ◽  
Cooking Oil ◽  
Acid Methyl ◽  
Wide Range

This paper focuses on the physical property prediction of waste cooking oil biodiesel and examines the accuracy of different methods to estimate reliable basic physical properties, including density, viscosity and surface tension of waste cooking oil biodiesel in a wide range of temperature based on its fatty acid methyl ester component. A program for the physical property prediction of the biodiesel was developed and experimental measurements for the density, viscosity and surface tension of the biodiesel were performed to validate the chosen methods. The results show that the modified Rackett equation and the Orrick-Erbar method have the high estimation accuracy for the prediction of the density and the viscosity, respectively. The Sastri-Rao method and the Pizer method have the accuracy enough to predict the surface tension.

scholarly journals Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

2017 ◽  
Vol 57 (8) ◽  
pp. 1757-1772 ◽  
Author(s):  
Connor W. Coley ◽  
Regina Barzilay ◽  
William H. Green ◽  
Tommi S. Jaakkola ◽  
Klavs F. Jensen
Keyword(s):  
Physical Property ◽  
Property Prediction ◽  
Molecular Graphs

scholarly journals Correction to “Relative Permittivity of Dipolar Model Fluids from Molecular Simulation and from the Co-Oriented Fluid Functional Equation for Electrostatic Interactions”

2021 ◽  
Author(s):  
Kai Langenbach ◽  
Maximilian Kohns
Keyword(s):  
Functional Equation ◽  
Molecular Simulation ◽  
Relative Permittivity ◽  
Electrostatic Interactions ◽  
Model Fluids ◽  
Dipolar Model

Correction to “Relative Permittivity of Dipolar Model Fluids from Molecular Simulation and from the Co-Oriented Fluid Functional Equation for Electrostatic Interactions”

scholarly journals Simple model of adsorption on external surface of carbon nanotubes—a new analytical approach basing on molecular simulation data

Adsorption ◽  
2010 ◽  
Vol 16 (4-5) ◽  
pp. 197-213 ◽  
Author(s):  
Sylwester Furmaniak ◽  
Artur P. Terzyk ◽  
Piotr A. Gauden ◽  
Peter J. F. Harris ◽  
Marek Wiśniewski ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Simple Model ◽  
Molecular Simulation ◽  
Analytical Approach ◽  
External Surface ◽  
Simulation Data
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