Mechanical Engineering / Makina Mühendisliği
Permanent URI for this collectionhttps://hdl.handle.net/11147/4129
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Article Citation - WoS: 21Citation - Scopus: 24Effect of Nano-Film Thickness on Thermal Resistance at Water/Silicon Interface(Elsevier Ltd., 2019) Yenigün, Onur; Barışık, MuratParallel to the developments in micro/nano manufacturing techniques, component sizes in micro/nano electro mechanical systems have been decreasing to nanometer scales. Decrease in lengths in heat transfer direction below the heat carrier phonon length scales reduces thermal conduction in semiconductors. This study shows that such altered phonon spectrums with the decrease of size also reduce the heat transfer at the solid/liquid interfaces and can be correlated with the thermal conductivity of the slab. Using Molecular Dynamics (MD), we measured heat transfer between water and silicon of different thickness between 5 nm and 60 nm. Silicon slabs exhibit a linear temperature profile through the bulk where thermal conductivities measured based on Fourier law decreased by the decreasing slab thickness. We applied a semi-theoretical formulism on variation of conductivity by slab thickness. At the interface of these slabs and water, heat passage is disturbed due to the phonon mismatch of dissimilar materials, which is mostly considered as solid/liquid couple interface properties by the earlier literature. Resistance for phonon passage characterized as Kapitza length (L-K) is measured for different slab thicknesses at different surface wetting conditions varying between hydrophilic to hydrophobic. Increasing surface wetting decreases the L-K while at a certain wetting, decreasing the slab thickness increases the L-K. Once the L-K of different size slabs normalized by its bulk value (assumed to be the L-K of the thickest slab at the corresponding wetting), L-K variation by silicon thickness shows a universal behavior independent of surface wetting. A mathematical model describing the exponential increase of L-K by decreasing thickness was developed and validated by an earlier model. We further developed a correlation between the corresponding changes of L-K and conductivity with respective to their bulk values by analytically combining two models as (L-K/L-K-(Bulk)) = exp (3.94(k(Bulk) - k)/(k x k(Bulk))), using which L-K can be predicted from available thermal conductivities of a certain material. Results are crucial for thermal management of current and future electronics. (C) 2019 Elsevier Ltd. All rights reserved.Article Citation - WoS: 15Citation - Scopus: 16Parametrizing Nonbonded Interactions Between Silica and Water From First Principles(Elsevier, 2020) Özçelik, H. Gökberk; Sözen, Yiğit; Şahin, Hasan; Barışık, MuratSilica has been used in a vast number of micro/nano-fluidic technologies where interactions of water with silica at the molecular level play a key role. In such small systems, an understanding of mass and heat transport or surface wetting relies on accurate calculations of the water-silica interface coupling through atomic interactions. Molecular dynamics (MD) is a convenient tool for such use, but force field parameters for nonbonded interactions are required as an input, which are very limited in literature. These interaction parameters can be predicted by density functional theory, but dispersion forces are not calculated in standard models for electron correlations that additional correction models have been proposed at different levels of sophistications, and still under development. Accordingly, this work employs state of the art quantum chemistry to compute the binding energies. Force field parameters for silica/water van der Waals interactions were calculated, and later tested in MD simulations of water droplet on silica surface. While the standard dispersion corrections overestimated the binding energy, Becke-Johnson model yielded interactions parameters recovering experimentally measured wetting behavior of silica with a water contact angle of approximately 12.4 degrees on the flat and clean silica surface. Results will be useful for the current molecular modelling attempts by providing transferable parameters for simple silica/water van der Waals interactions as an alternative to existing complex surface interaction models.