Abstract
We use quantum mechanical calculations to develop a full set of force field parameters in
order to perform molecular dynamics simulations to understand and optimize the molecular
storage properties inside Graphene Oxide Frameworks (GOFs). A set of boron-related parameters
for commonly used empirical force fields is determined to describe the non-bonded and
bonded interactions between linear boronic acid linkers and graphene sheets of GOF materials.
The transferability of the parameters is discussed and their validity is quantified by comparing
quantum mechanical and molecular mechanical structural and vibrational properties. The application
of the model to the dynamics of water inside the GOFs reveals significant variations
in structural flexibility of GOF depending on the linker density, which is shown to be usable as
a tuning parameter for desired diffusion properties.
