Coarse-grained molecular simulation has become a popular tool for modelling simple
and complex fluids alike. The defining aspects of a coarse grained model are the
force field parameters, which must be determined for each particular fluid. Since the
number of molecular fluids of interest in nature and in engineering processes is immense,
constructing force field parameter tables by individually fitting to experimental data is
a futile task. A step towards solving this challenge was taken recently by Mejia et al.,
who proposed a correlation that provides SAFT-γ Mie force field parameters for a fluid
provided one knows the critical temperature, the acentric factor and a liquid density,
all relatively accesible properties. Building on this, we have applied the correlation
to more than 6000 fluids, and constructed a web application, called “Bottled SAFT”
which makes this data set easily searchable by CAS number, name or chemical formula. Alternatively, the application allows the user to calculate parameters for components
not present in the database. Once the intermolecular potential has been found through
Bottled SAFT, code snippets are provided for simulating the desired substance using
the “raaSAFT” framework, which leverages established molecular dynamics codes to
run the simulations. The code underlying the web application is written in Python
using the Flask microframework; this allows us to provide a modern high-performance
web app while also making use of the scientific libraries available in Python. Bottled
SAFT aims at taking the complexity out of obtaining force field parameters for a wide
range of molecular fluids, and facilitates setting up and running coarse-grained molecular
simulations. The web application is freely available at http://www.bottledsaft.org.
The underlying source code is available on Bitbucket under a permissive license.