Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria

2008 ◽  
Vol 129 (19) ◽  
pp. 194510 ◽  
Author(s):  
Neeraj Rai ◽  
Divesh Bhatt ◽  
J. Ilja Siepmann ◽  
Laurence E. Fried
Keyword(s):  
Monte Carlo ◽  
Liquid Phase ◽  
Phase Equilibria ◽  
Monte Carlo Simulations ◽  
Temperature Effects ◽  
Solid Phase ◽  
Pressure And Temperature Effects ◽  
Vapor Liquid

Vapour-Liquid Phase Equilibria of n-alkanes by Direct Monte Carlo Simulations

2001 ◽  
Vol 27 (2) ◽  
pp. 99-114 ◽  
Author(s):  
Florent Goujon ◽  
Patrice Malfreyt ◽  
Anne Boutin ◽  
Alain H. Fuchs
Keyword(s):  
Monte Carlo ◽  
Liquid Phase ◽  
Phase Equilibria ◽  
Monte Carlo Simulations

scholarly journals Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles

2005 ◽  
Vol 169 (1-3) ◽  
pp. 289-294 ◽  
Author(s):  
Matthew J. McGrath ◽  
J. Ilja Siepmann ◽  
I-Feng W. Kuo ◽  
Christopher J. Mundy ◽  
Joost VandeVondele ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Liquid Phase ◽  
Phase Equilibria ◽  
First Principles ◽  
Monte Carlo Program ◽  
Vapor Liquid

scholarly journals Thermodynamics and Machine Learning Based Approaches for Vapor–Liquid–Liquid Phase Equilibria in n-Octane/Water, as a Naphtha–Water Surrogate in Water Blends

Processes ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 413
Author(s):  
Sandra Lopez-Zamora ◽  
Jeonghoon Kong ◽  
Salvador Escobedo ◽  
Hugo de Lasa
Keyword(s):  
Machine Learning ◽  
Liquid Phase ◽  
Phase Equilibria ◽  
Aspen Plus ◽  
Phase Region ◽  
Two Phase ◽  
Technical Literature ◽  
Phase Liquid ◽  
Liquid Vapor ◽  
Vapor Liquid

The prediction of phase equilibria for hydrocarbon/water blends in separators, is a subject of considerable importance for chemical processes. Despite its relevance, there are still pending questions. Among them, is the prediction of the correct number of phases. While a stability analysis using the Gibbs Free Energy of mixing and the NRTL model, provide a good understanding with calculation issues, when using HYSYS V9 and Aspen Plus V9 software, this shows that significant phase equilibrium uncertainties still exist. To clarify these matters, n-octane and water blends, are good surrogates of naphtha/water mixtures. Runs were developed in a CREC vapor–liquid (VL_ Cell operated with octane–water mixtures under dynamic conditions and used to establish the two-phase (liquid–vapor) and three phase (liquid–liquid–vapor) domains. Results obtained demonstrate that the two phase region (full solubility in the liquid phase) of n-octane in water at 100 °C is in the 10-4 mol fraction range, and it is larger than the 10-5 mol fraction predicted by Aspen Plus and the 10-7 mol fraction reported in the technical literature. Furthermore, and to provide an effective and accurate method for predicting the number of phases, a machine learning (ML) technique was implemented and successfully demonstrated, in the present study.

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