scholarly journals Vapour-liquid equilibrium of the OPLS, optimized potentials for liquid simulations, model for binary systems of alkanes and alkanes + alcohols

2005 ◽  
Vol 70 (3) ◽  
pp. 527-539 ◽  
Author(s):  
Slobodan Serbanovic ◽  
Milan Mijajlovic ◽  
Ivona Radovic ◽  
Bojan Djordjevic ◽  
Mirjana Kijevcanin ◽  
...  
Keyword(s):  
Experimental Data ◽  
Computer Simulation ◽  
Binary Systems ◽  
Simulation Method ◽  
Gibbs Ensemble ◽  
Liquid Equilibrium ◽  
Ensemble Monte Carlo ◽  
Monte Carlo Computer Simulation ◽  
Gibbs Ensemble Monte Carlo ◽  
Simulation Results

The NpT - Gibbs ensemble Monte Carlo computer simulation method was applied to predict the vapour-liquid equilibrium (VLE) behavior of the binary systems ethane + pentane at 277.55 K and 310.95 K, ethane + hexane at 298.15 K, propane + methanol at 313.15 K and propane + ethanol at 325.15 K and 425.15 K. The optimized potentials for the liquid simulating (OPLS) model were used to describe the interactions of alkanes and alcohols. The simulated VLE predictions are compared with experimental data available for the pressure and phase composition of the analyzed binary systems. The agreement between the experimental data and the simulation results is found to be generally good, although slightly better for system in which both components were nonpolar.

Gibbs-ensemble Monte Carlo simulations for binary mixtures

2021 ◽  
Author(s):  
Armin Bergermann ◽  
Martin French ◽  
Ronald Redmer
Keyword(s):  
Monte Carlo ◽  
Simulation Method ◽  
Giant Planets ◽  
Gibbs Ensemble ◽  
Miscibility Gap ◽  
Chemical Physics ◽  
Monte Carlo Simulation Method ◽  
Ensemble Monte Carlo ◽  
Gibbs Ensemble Monte Carlo ◽  
Good Agreement

<p>We explore the performance of the Gibbs-ensemble Monte Carlo simulation method by calculating the miscibility gap of H<sub>2</sub>-He mixtures with analytical exponential-six potentials [1]. We calculate demixing curves for pressures up to <em>500</em> kbar and temperatures up to <em>1800</em> K. Our results are in good agreement with <em>ab initio </em>simulations in the non-dissociated region of the phase diagram. Next, we determine new parameters for the Stockmayer potential [2] to model the interactions in the H<sub>2</sub>O-H<sub>2</sub>O system for temperatures of <em>1000</em> K < <em>T</em> < <em>2000</em> K. The corresponding miscibility gap of H<sub>2</sub>-H<sub>2</sub>O mixtures was determined and we calculated demixing curves for pressures up to <em>150</em> kbar and temperatures up to <em>2000</em> K. Our results show reasonable agreement with previous experimental data of Bali <em>et al.</em> [3]. These results are important for interior and evolution models for ice giant planets [4].<br><br><strong>References</strong><br>[1] A. Bergermann, M. French, M. Schöttler and R. Redmer, Phys. Rev. E, 103 (2021)<br>[2] W. Stockmayer, The Journal of Chemical Physics 9, S. 398-402 (1941)<br>[3] E. Bali, A. Audétat and H. Keppler, Nature, 495, 7440 (2013)<br>[4] R. Helled, N. Nettelmann and T. Guillot, Space Science Reviews, 216 (2020)<br><br><br><br><br></p>

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