Multiple papers have been published which attempt to predict the thermal conductivity or thermal diffusivity of graphite “nanofluids” 1–6. In each of the papers empirical methods (with no consideration of quantum mechanical principles or a structural reference) are employed in an attempt to understand and predict the heat transfer characteristics of a nanofluid. However, the results of each of these papers vary considerably. The primary reason for this may relate to the inability to construct a representative material model (based on the chemical structure), that can accurately predict the thermal enhancement properties based on the intercalated adsorption of a fluid with a noticeable heat capacity 3.
This project has strived to simulate the interaction of (nano-scale) graphite particles “dispersed” in water (at the structural level of effective surface “wetting”). The ultimate purpose is to enhance the heat conduction capacity. The strategy was to initially focus on the structural properties of the graphite powder, followed by incremental exposure to water molecules to achieve a representative model. The procedure followed includes these experimental steps:
a) Molecular resolution porosimetry (i.e. BET) experiments, to determine the graphene “platelet” surface area to correlate with the minimum crystallite size (where a single graphite crystal is made up of multiple unit cells) of the graphite powder samples.
b) Powder X-ray diffraction (PXRD) analyses of the graphite powder samples each supplied by different manufacturers in order to determine their respective crystallographic structures.
c) Infrared (IR) and Raman vibrational spectra characterisation of all of the graphite powder samples for further structure confirmation.
d) Thermo-gravimetric analysis (TGA) of graphite powder and water mixture samples, to try and determine the point at which the bulk water has separated and evaporated away from the graphite powder/water mixture, resulting in a minimum layer of water adsorbed on the graphite surface and inter-/intra-particle graphite spaces.
e) Differential scanning calorimetry (DSC) of the “dry” and “surface-wetted” graphite samples to determine their specific heat capacities.
f) Laser flash analysis (LFA) of the “dry” and “surface-wetted” graphite samples to determine their thermal diffusivity and thermal conductivity.
g) The computer simulated analysis of the graphite powder exposed to water by means of computational modelling, to elucidate the various conformational approaches of water onto the graphite surface and the associated thermodynamic behaviour of water molecules ad/absorbed at the graphite surface. Data from the TGA measurements allowed for the determination of the appropriate amount of water required in order to not only experimentally prepare graphite “surface-wetted” samples, but also to determine the effective amount of absorbed water to be considered in the computational models. For experimental verification, both dry and wet graphite samples should then be used in a laser flash analysis (LFA), in order to elucidate the effect the interfacial layer of water has on the thermal properties of graphite.
A computerised model of a single graphite crystal exposed to water was created using the MedeA (v. 2.14) modelling software. The conformational behaviour and energy states of a cluster of water molecules on the graphite surface were then analysed by using the VASP 5.3 software (based on a periodic solid-state model approach with boundary conditions), to determine the energetics, atomic structure and graphite surface “wetting” characteristics, at the atomistic level. The results of the computerised model were correlated to the physical experiments and to previously published figures.
Only once a clear understanding of the way in which water molecules interact with the graphite surfaces has been obtained, can further investigation follow to resolve the effect that exposure of larger graphite surfaces to polar solvents (such as water and lubricants) will have on the heat conductance of such ensembles. This scope of further work will constitute a PhD study.
Dissertation (MEng)--University of Pretoria, 2015.