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.

Dispersion of non-covalently modified graphene in aqueous medium: a molecular dynamics simulation approach

“…There exist several simulation studies, where various aspects of dispersion of hydrophobic solutes (specically, graphene, graphene oxide, or CNTs) have been investigated. [27][28][29][30][31][32][33][34][35][36] When used in conjunction with free energy calculation methods, molecular dynamics simulations can be used to estimate free energy differences between states corresponding to different extents of dispersion. Specically, aspects of dispersion related to solute wetting behaviour, surfactant adsorption and surfactant concentration have been explored using molecular dynamics simulations.…”

Investigation of graphene oxide nanosheets dispersion in water based on solubility parameters: a molecular dynamics simulation study

“…Dimiev et al 13 proposed an unconventional view of GO chemistry and develop the corresponding "dynamic structural model". Nicolaï et al 14 used the quantum mechanical calculations to develop a full set of force eld parameters in order to perform MD simulations to understand and optimize the molecular storage properties inside graphene oxide frameworks. Zokaie and Foroutan 15 compared the structural and dynamical properties of water conned between two GO sheets through MD simulations.…”

Self-assembling of calcium salt of the new DNA base 5-carboxylcytosine

“…Intramolecular 1-4 (and greater) elec-trostatic and van der Waals interactions are non-zero and are unscaled. AMBER force field has been used recently to successfully study graphene organic frameworks [56]. Furthermore adsorption of amino acids and other electron acceptors on graphite [57,58] or graphene surfaces have been also carried out showing good agreement with high accuracy calculations at DFTB-D level [59].…”