title: Molecular Dynamics Simulations of Graphene Oxide Frameworks.
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 nonbonded 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 depending on the linker density, which is shown to be usable as a tuning parameter for desired diffusion properties.
authors.affiliation: Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute , Troy, New York 12180, United States.
authors.forename: Adrien
authors.initials: A
authors.lastname: Nicolaï
authors.affiliation: Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute , Troy, New York 12180, United States.
authors.forename: Pan
authors.initials: P
authors.lastname: Zhu
authors.affiliation: Center for Nanophase Materials Science and Computer Science and Mathematics Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, United States.
authors.forename: Bobby G
authors.initials: BG
authors.lastname: Sumpter
authors.affiliation: Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute , Troy, New York 12180, United States.
authors.forename: Vincent
authors.initials: V
authors.lastname: Meunier