Molecular Dynamics Studies on Nanoscale Gas Transport

Three-dimensional molecular dynamics (MD) simulations of nanoscale gas flows are studied to reveal surface effects. A smart wall model that drastically reduces the memory requirements of MD simulations for gas flows is introduced. The smart wall molecular dynamics (SWMD) represents three-dimensional FCC walls using only 74 wall Molecules. This structure is kept in the memory and utilized for each gas molecule surface collision. Using SWMD, fluid behavior within nano-scale confinements is studied for argon in dilute gas, dense gas, and liquid states. Equilibrium MD method is employed to resolve the density and stress variations within the static fluid. Normal stress calculations are based on the Irving-Kirkwood method, which divides the stress tensor into its kinetic and virial parts. The kinetic component recovers pressure based on the ideal gas law. The particle-particle virial increases with increased density, while the surface-particle virial develops due to the surface force field effects. Normal stresses within nano-scale confinements show anisotropy induced primarily by the surface force-field and local variations in the fluid density near the surfaces. For dilute and dense gas cases, surface-force field that extends typically 1nm from each wall induces anisotropic normal stress. For liquid case, this effect is further amplified by the density fluctuations that extend beyond the three field penetration region. Outside the wall force-field penetration and density fluctuation regions the normal stress becomes isotropic and recovers the thermodynamic pressure, provided that sufficiently large force cut-off distances are utilized in the computations. Next, non-equilibrium SWMD is utilized to investigate the surface-gas interaction effects on nanoscale shear-driven gas flows in the transition and free molecular flow regimes. For the specified surface properties and gas-surface pair interactions, density and stress profiles exhibit a universal behavior inside the wall force penetration region at different flow conditions. Shear stress results are utilized to calculate the tangential momentum accommodation coefficient (TMAC) between argon gas and FCC walls. The TMAC value is shown to he independent of the now properties and Knudsen number in all simulations. Velocity profiles show distinct deviations from the kinetic theory based solutions inside the wall force penetration depth, while they match the linearized Boltzmann equation solution outside these zones. Afterwards, surface effects are studied as a function of the surface-gas potential strength ratio (ϵ wf/ϵff) for the shear driven argon gas flows in the early transition and tree molecular flow regimes. Results show that increased ϵwf/ϵ ff results in increased gas density, leading towards monolayer adsorption on surfaces. The near wall velocity profile shows reduced gas slip, and eventually velocity stick with increased ϵwf/ϵ ff. Similarly, using MD predicted shear stress values and kinetic theory, TMAC are calculated as a function of ϵwf/ϵ ff and TMAC values are shown to be independent of the Knudsen number. Results indicate emergence of the wall force field penetration depth as an additional length scale for gas flows in nano-channels, breaking the dynamic similarity between rarefied and nano-scale gas flows solely based on the Knudsen and Mach numbers

Expression of antimicrobial peptides in recurrent adenotonsillitis

Kilic, Murat/0000-0002-1377-2021; aydin, sedat/0000-0003-4939-5026; demir, mehmet/0000-0002-0609-6782WOS: 000393197500008Background: Recurrent acute tonsillitis is one of the most frequent otorhinolaryngology clinic referrals, yet its pathogenesis remains poorly understood. Antimicrobial cationic peptides are components of the innate system. They are generally small, highly positively charged peptides with broad spectrum antimicrobial activity which function as the body's "natural antibiotics". Our aim is to investigate the role of antimicrobial cationic peptides in the susceptibility of patients to recurrent acute tonsillitis. Materials and methods: The study is done with 100 children who had a history of recurrent adenotonsillitis as subject group and 100 children with adenotonsillar hypertrophy as control group. Tonsillar and adenoid tissues are dissected into parts as deep and surface epithelium and investigated semiquantitatively with immunohistochemistry. Human beta defensin (hBD) 1-3 and cathelecidin (LL-37) levels are compared with microscopically. Results: Immunohistochemistry revealed a strong expression of hBD-1, hBD-2 and hBD-3 in tonsillar tissue. Quantification of hBD-1, hBD-2 and hBD-3 expressions are shown more in tonsillar tissue than in adenoids. LL-37 is one of the antimicrobial peptides found in human tonsillar tissue and adenoids, that participates in the innate immune system of these tissues. Statistically, hBD-1, hBD-3 and LL-37 expressions were different in recurrent tonsillitis tissue than control (p < 0.05). Moreover hBD-2 expression was different in adenoid tissue than control (p < 0.05). Conclusion: Antimicrobial peptides have key role in adenotonsillar infections and this defense mechanism increases susceptibility to recurrent infections in upper respiratory tract

Internal surface electric charge characterization of mesoporous silica

Barisik, Murat/0000-0002-2413-1991WOS: 000455593600022PubMed: 30644430Mesoporous silica is an emerging technology to solve problems of existing and to support projected revolutionary applications ranging from targeted drug delivery to artificial kidney. However, one of the major driving mechanisms, electric charging of internal mesoporous surfaces, has not been characterized yet. In the nanoscale confinements of mesoporous structures made of pore throats and pore voids, surface charges diverge from existing theoretical calculations and show local variation due to two occurrences. First, when the size of pore throat becomes comparable with the thickness of ionic layering forming on throats' surfaces, ionic layers from opposite surfaces overlap so that ionic concentration on the surface becomes different than Boltzmann distribution predicts, and there will no longer be an equilibrium of zero electric potential at pore throat centers. Second, when this non zero potential inside throats becomes different than the potential of pore voids, ionic diffusion from void to throat creates axial ionic variation on surfaces. For such a case, we performed a pore level analysis on mesoporous internal surface charge at various porosities and ionic conditions. Pore parameters strongly affected the average internal charge which we characterized as a function of overlap ratio and porosity, first time in literature. Using this, a phenomenological model was developed as an extension of the existing theory to include nano-effects, to predict the average mesoporous internal surface charge as a function of EDL thickness, pore size and porosity

Wetting of chemically heterogeneous striped surfaces: Molecular dynamics simulations

Using molecular dynamics simulations, we thoroughly investigated the wetting behaviors of a chemically heterogeneous striped substrate patterned with two different wetting materials, face-centered cubic gold and face-centered cubic silver. We analyzed the density distributions, normal stress distributions, surface tensions, and contact angles of a water droplet placed on the substrates at different heterogeneities. We found that the density and stress profile of the water droplet near the substrate-water interface were noticeably affected by altering the gold and silver contents in the substrate. Specifically, a greater portion of gold (more wetting) or smaller portion of silver (less wetting) in the substrate composition induced higher densities and higher normal stresses in the vicinity of the substrate surface. Also, it was observed that the surface tensions at liquid-vapor interface and solid-vapor interface were not largely impacted by the change of the substrate composition while the solid-liquid surface tension decreased exponentially with increasing fraction of gold. Most importantly, we found that contact angle of a nanometer-sized water droplet resting on the chemically heterogeneous striped substrate does not show linear dependence on corresponding surface fractions like that predicted by Cassie-Baxter model at the macro-scale. Consequently, we proposed a method for successfully predicting the contact angle by including the critical effects of the substrate heterogeneity on both surface tensions and line tension at the three-phase contact line of the water droplet and the chemically striped substrate

Analytical solution of thermally developing microtube heat transfer including axial conduction, viscous dissipation, and rarefaction effects

The solution of extended Graetz problem for micro-scale gas flows is performed by coupling of rarefaction, axial conduction and viscous dissipation at slip flow regime. The analytical coupling achieved by using Gram-Schmidt orthogonalization technique provides interrelated appearance of corresponding effects through the variation of non-dimensional numbers. The developing temperature field is determined by solving the energy equation locally together with the fully developed flow profile. Analytical solutions of local temperature distribution, and local and fully developed Nusselt number are obtained in terms of dimensionless parameters: Peclet number, Knudsen number, Brinkman number, and the parameter Kappa accounting temperature-jump. The results indicate that the Nusselt number decreases with increasing Knudsen number as a result of the increase of temperature jump at the wall. For low Peclet number values, temperature gradients and the resulting temperature jump at the pipe wall cause Knudsen number to develop higher effect on flow. Axial conduction should not be neglected for Peclet number values less than 100 for all cases without viscous dissipation, and for short pipes with viscous dissipation. The effect of viscous heating should be considered even for small Brinkman number values with large length over diameter ratios. For a fixed Kappa value, the deviation from continuum increases with increasing rarefaction, and Nusselt number values decrease with an increase in Knudsen number. (C)2015 Published by Elsevier Ltd.Financial support from the Turkish Scientific and Technical Research Council (TUBITAK), Grant No. 106M076, is greatly appreciated