In this work, two Polynomial Chaos (PC) surrogates were generated to reproduce Monte Carlo (MC) molecular simulation results of the canonical (single-phase) and the NVT-Gibbs (two-phase) ensembles for a system of normalized structureless Lennard-Jones (LJ) particles. The main advantage of such surrogates, once generated, is the capability of accurately computing the needed thermodynamic quantities in a few seconds, thus efficiently replacing the computationally expensive MC molecular simulations. Benefiting from the tremendous computational time reduction, the PC surrogates were used to conduct large-scale optimization in order to propose single-site LJ models for several simple molecules. Experimental data, a set of supercritical isotherms, and part of the two-phase envelope, of several pure components were used for tuning the LJ parameters (ε, σ). Based on the conducted optimization, excellent fit was obtained for different noble gases (Ar, Kr, and Xe) and other small molecules (CH4, N2, and CO). On the other hand, due to the simplicity of the LJ model used, dramatic deviations between simulation and experimental data were observed, especially in the two-phase region, for more complex molecules such as CO2 and C2 H6.
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7 June 2016
Research Article|
June 01 2016
Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation
Ahmad Kadoura
;
Ahmad Kadoura
a)
1Computational Transport Phenomena Laboratory, The Earth Sciences and Engineering Department, The Physical Sciences and Engineering Division,
King Abdullah University of Science and Technology
, Thuwal 23955-6900, Kingdom of Saudi Arabia
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Adil Siripatana;
Adil Siripatana
a)
2Earth Fluid Modeling and Predicting Group, The Earth Sciences and Engineering Department, The Physical Sciences and Engineering Division,
King Abdullah University of Science and Technology
, Thuwal 23955-6900, Kingdom of Saudi Arabia
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Shuyu Sun
;
Shuyu Sun
a)
1Computational Transport Phenomena Laboratory, The Earth Sciences and Engineering Department, The Physical Sciences and Engineering Division,
King Abdullah University of Science and Technology
, Thuwal 23955-6900, Kingdom of Saudi Arabia
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Omar Knio;
Omar Knio
a)
3Uncertainty Quantification Center, The Applied Mathematics and Computational Science Department, The Computer, Electrical and Mathematical Sciences and Engineering Division,
King Abdullah University of Science and Technology
, Thuwal 23955-6900, Kingdom of Saudi Arabia
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Ibrahim Hoteit
Ibrahim Hoteit
b)
2Earth Fluid Modeling and Predicting Group, The Earth Sciences and Engineering Department, The Physical Sciences and Engineering Division,
King Abdullah University of Science and Technology
, Thuwal 23955-6900, Kingdom of Saudi Arabia
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a)
Email addresses: ahmad.kadoura@kaust.edu.sa; adil.siripatana@kaust.edu.sa; shuyu.sun@kaust.edu.sa; and omar.knio@kaust.edu.sa
b)
Author to whom correspondence should be addressed. Electronic mail: ibrahim.hoteit@kaust.edu.sa
J. Chem. Phys. 144, 214301 (2016)
Article history
Received:
December 29 2015
Accepted:
May 16 2016
Citation
Ahmad Kadoura, Adil Siripatana, Shuyu Sun, Omar Knio, Ibrahim Hoteit; Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation. J. Chem. Phys. 7 June 2016; 144 (21): 214301. https://doi.org/10.1063/1.4952976
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