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Submission to Industrial Fluid Properties Simulation Challenge 10

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IFPSC_10

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Scripts- Simulation and post-simulation analysis files

IOCTANE_REFPROP- REFPROP data for isooctane

Ethane- Ethane simulation input files and results

C3H8- Propane simulation input files and results

Currently the scripts in Ethane are for simulating 200 different epsilon/sigma parameter sets using a Mie lambda-6 potential. These parameter sets are determined using Markov Chain Monte Carlo.

The Green-Kubo analysis uses bootstrapping to assign uncertainties. These uncertainties account for both the fitting of the Green-Kubo integral as well as the uncertainty in the force field parameters.

nAlkanes_BayesianSaturatedViscosity is the script that should be used to simulate all n-alkanes larger than ethane.

eps_sig_lam_MCMC are the epsilon, sigma, lambda sets for each interaction site (CH3, CH2, CH, C) as determined with a Bayesian Markov Chain Monte Carlo approach.

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Submission to Industrial Fluid Properties Simulation Challenge 10

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