Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes

The Journal of Chemical Physics
Richard A MesserlyW Vincent Wilding

Abstract

Molecular simulation has the ability to predict various physical properties that are difficult to obtain experimentally. For example, we implement molecular simulation to predict the critical constants (i.e., critical temperature, critical density, critical pressure, and critical compressibility factor) for large n-alkanes that thermally decompose experimentally (as large as C48). Historically, molecular simulation has been viewed as a tool that is limited to providing qualitative insight. One key reason for this perceived weakness in molecular simulation is the difficulty to quantify the uncertainty in the results. This is because molecular simulations have many sources of uncertainty that propagate and are difficult to quantify. We investigate one of the most important sources of uncertainty, namely, the intermolecular force field parameters. Specifically, we quantify the uncertainty in the Lennard-Jones (LJ) 12-6 parameters for the CH4, CH3, and CH2 united-atom interaction sites. We then demonstrate how the uncertainties in the parameters lead to uncertainties in the saturated liquid density and critical constant values obtained from Gibbs Ensemble Monte Carlo simulation. Our results suggest that the uncertainties attributed...Continue Reading

References

Oct 15, 2009·The Journal of Physical Chemistry. B·Jeffrey J Potoff, Damien A Bernard-Brunel
Feb 10, 2011·The Journal of Chemical Physics·Fabien Cailliez, Pascal Pernot
May 17, 2011·The Journal of Physical Chemistry. B·Thijs van WestenJoachim Gross
Oct 16, 2012·The Journal of Chemical Physics·Panagiotis AngelikopoulosPetros Koumoutsakos
Jul 15, 2015·The Journal of Chemical Physics·Anastasios TsourtisVagelis Harmandaris
Sep 24, 2015·The Journal of Chemical Physics·Mohammadhasan DinpajoohJ Ilja Siepmann
Sep 24, 2015·The Journal of Chemical Physics·Jason R MickJeffrey J Potoff
Nov 18, 2015·Journal of Chemical Theory and Computation·Nina M FischerDavid van der Spoel

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Citations

Oct 22, 2018·The Journal of Chemical Physics·Ritabrata DuttaAntonietta Mira
Sep 24, 2018·The Journal of Chemical Physics·Richard A MesserlyAndrei F Kazakov
Aug 29, 2020·Journal of Chemical Theory and Computation·Hao LiuZheng Zheng
Jan 3, 2018·Journal of Chemical Theory and Computation·Xiu YangNathan A Baker
May 5, 2018·Journal of Chemical Theory and Computation·Richard A MesserlyMichael R Shirts

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