We report the production and characterization of a form amorphous carbon films with sp/sp2 hybridization (atomic fraction sp hybridized species > 20%) where predominant bonding appears to be (=C=C=)n cumulene. Vibrational electronic properties have been studied by in situ Raman spectroscopy electrical conductivity measurements. Cumulenic chains are substantially stable for temperatures lower than 250 K they influence transport through self-doping mechanism pinning Fermi level closer one...

Molecular dynamics simulations of single water, water-methanol, or water-IPA (isopropyl-alcohol) mixture droplets on a solid surface were performed with various ratios. An increase in alcohol fraction generally gave an droplet wettability. Both methanol and IPA molecules showed strong preference to gather at interfaces, also showing tendency diffuse into the bulk. Specific interfacial tensions investigated using quasi-one-dimensional simulation systems, liquid-vapor solid-liquid found...

In this study, we carried out molecular dynamics simulations of a cylindrical Lennard-Jones droplet on flat and smooth solid surface showed that Young's equation as the relation among solid-liquid, solid-vapor, liquid-vapor interfacial tensions γSL, γSV, γLV, respectively, was applicable only under very restricted condition. Using fluid stress-tensor distribution, examined force balance in surface-lateral direction exerted rectangular control volume set around contact line. As mechanical...

In the last few years, much attention has been devoted to control of wettability properties surfaces modified with functional groups. Molecular dynamics (MD) simulation is one powerful tools for microscopic analysis providing visual images and mean geometrical shapes contact line, e.g., nanoscale droplets on solid surfaces, while profound understanding wetting demands quantitative evaluation solid–liquid (SL) interfacial tension. present work, we examined water neutral regular hydroxylated...

Nanobubbles at solid-liquid interfaces play a key role in various physicochemical phenomena and it is crucial to understand their unique properties. However, little known about interfacial tensions due the lack of reliable calculation methods. Based on mechanical thermodynamic insights, we quantified for first time liquid-gas, solid-liquid, solid-gas submicron-sized nitrogen bubbles graphite-water using molecular dynamics (MD) analysis. It was revealed that Young's equation holds even...

Molecular dynamics simulations of a nanoscale liquid droplet on solid surface are carried out in order to examine the pressure tensor field around multiphase interfaces, and explore validity Young's equation. By applying virial theorem hemicylindrical consisting argon molecules surface, two-dimensional distribution is obtained. Tensile principal tangential interface observed liquid-vapor transition layer, while both tensile compressive exists solid-liquid layer due inhomogeneous density...

We investigated the solid-liquid work of adhesion water on a model silica surface by molecular dynamics simulations, where methodology previously developed to determine through thermodynamic integration was extended system with long-range electrostatic interactions between solid and liquid. In agreement previous studies, increased when magnitude polarity increased. On other hand, we found that comparing two systems without interactions, which were set have approximately same total...

Flows in nanofluidic systems are strongly affected by liquid-solid slip, which is quantified the slip length and position where boundary condition applies. Here, we show that viscosity, length, hydrodynamic wall (HWP) can be accurately determined from a single molecular dynamics (MD) simulation of Poiseuille flow, after identifying relation between HWP shear stress configuration. From this relation, deduce gravity-driven flows, identifies with Gibbs dividing plane liquid-vacuum density...

Thermo-osmotic flows, generated by applying a thermal gradient along liquid-solid interface, could be harnessed to convert waste heat into electricity. While this phenomenon has been known for almost century, there is crucial need gain better understanding of the molecular origins thermo-osmosis. In paper, we start detailing multiple contributions We then showcase three approaches computing thermo-osmotic coefficient using dynamics; first method based on computation interfacial enthalpy...

Single ${\mathrm{Ar}}_{n}$ or $({\mathrm{CO}}_{2}{)}_{n}$ $(n\ensuremath{\simeq}960)$ cluster impacts on a diamond (111) surface are studied by large-scale molecular dynamics simulations in order to investigate highly energetic cluster-surface interactions. For impact energy ${E}_{a}$ of 100 keV, hemispherical crater and multilayered shockwaves observed. Rebounding hot fluidized carbon material is seen replenish the transient very quickly, with central peak appearing as long time phenomenon...

To characterize liquid-solid friction using molecular dynamics simulations, Bocquet and Barrat (BB) [Phys. Rev. E 49, 3079–3092 (1994)] proposed to use the plateau value of a Green-Kubo (GK) integral force. The BB method is delicate apply in finite-size where GK vanishes at long times. Here, we derive an expression for systems, based on Langevin description coarse-grained system effectively involving certain thickness liquid close wall. Fitting this integrals obtained from simulations slab...

The contact line (CL) is where solid, liquid, and vapor phases meet, Young's equation describes the macroscopic force balance of interfacial tensions between these three phases. These are related to nanoscale stress inhomogeneity appearing around interface, for curved CLs, e.g., a three-dimensional droplet, another known as tension must be included in equation. has units force, acting parallel CL, required incorporate extra CL into balance. Considering this feature, Bey et al. [J. Chem....

The growth of sp and ${\mathrm{sp}}^{2}$ nanostructures in a carbon plasma is simulated by tight-binding molecular dynamics. simulations are arranged so as to mimic the cluster formation conditions typical pulsed microplasma source which used grow nanostructured $\mathrm{sp}\text{\ensuremath{-}}{\mathrm{sp}}^{2}$ films [L. Ravagnan et al., Phys. Rev. Lett. 98, 216103 (2007)]. linear, ring, fullerenelike objects found proceed through very long multistep process. Therefore, unprecedented...

By molecular dynamics (MD) simulations, we investigated the effects of chemical inhomogeniety a wall surface on equilibrium pinning behavior contact line (CL) solid (S), liquid (L), and vapor (V) phases. We analyzed quasi-two-dimensional LV-meniscus Lennard-Jones fluid formed between two parallel flat walls, where CL was located around wetting boundary (WB) lyophilic lyophobic areas surface. Based relationship wall-tangential stress integral at SL or SV interface corresponding thermodynamic...

Abstract In this study, the whole process of liquid droplet impact onto a surface up to consequent formation central column was simulated using smoothed particle hydrodynamics method (SPH), and compared with an experiment high‐speed video camera. The tension tensor for particle‐based expression adequately included as gradient that enabled simulation leading formations crater crown well column. time series depth diameter height corresponded quantitatively experimental result rebound motion...

Molecular dynamics simulations of single water droplets on a solid surface were carried out in order to investigate the effects that Coulomb interaction between liquid and molecules has wetting behavior by appending vertical electric polarization surface. The droplet became more wettable both upward downward polarized surfaces, although structures adsorption layer appearing near clearly different, relation contact angle was also different for directions. probability density distribution...

Molecular dynamics simulations are a powerful tool to characterize liquid-solid friction. A slab configuration with periodic boundary conditions in the lateral dimensions is commonly used, where measured friction coefficient could be affected by finite size of simulation box. Here we show that for very wetting liquid close its melting temperature, strong effects can persist up large box sizes along flow direction, typically $\ensuremath{\sim}30$ particle diameters. We relate observed...

Through the decomposition of pressure into kinetic and intermolecular contributions, we show that anisotropy in fluid interface, which is source interfacial tension, comes solely from latter contribution. The due to force between particles same or different components approximately proportional multiplication corresponding density gradients, molecular dynamics simulation liquid–vapor liquid–liquid interfaces, demonstrate gradient theory by van der Waals gives leading order approximation free...

The effect of methanol mixing on a nanoscale water flow was examined by using nonequilibrium molecular dynamics simulations Couette-type between nonpolarized smooth solid surfaces. Water and molecules were uniformly mixed in the bulk, whereas at solid-liquid interface showed tendency to be adsorbed surface. Similar macroscale Couette flow, shear stress exerted surface equal liquid, showing that mechanical balance holds nanoscale. In addition, liquid bulk viscous which is product viscosity...