Molecular Dynamics Simulations of Surfactant Self-Organization at a Solid−Liquid Interface

2006 ◽  
Vol 128 (3) ◽  
pp. 848-853 ◽  
Author(s):  
Goundla Srinivas ◽  
Steven O. Nielsen ◽  
Preston B. Moore ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Interface ◽  
Self Organization ◽  
Dynamics Simulations ◽  
Solid Liquid Interface ◽  
Solid Liquid

Molecular Dynamics Simulations of Thermal Transport at the Nanoscale Solid-Liquid Interface

2013 ◽  
Vol 291-294 ◽  
pp. 1999-2003 ◽  
Author(s):  
Zhi Hai Kou ◽  
Min Li Bai ◽  
Guo Chang Zhao
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Molecular Dynamics Simulations ◽  
Solid Wall ◽  
Liquid Interface ◽  
Heat Fluxes ◽  
Interfacial Thermal Resistance ◽  
Dynamics Simulations ◽  
Solid Liquid Interface ◽  
Solid Liquid

Simulation of nanoscale thermo-fluidic transport has attracted considerable attention in recent years owing to rapid advances in nanoscience and nanotechnology. The three- dimensional molecular dynamics simulations are performed for the system of a liquid layer between two parallel solid walls at different wall temperatures. The solid-solid interaction is modeled by the embedded atom method. The heat flux through the solid-liquid interface is calculated by Green-Kubo method. The effects of interface wettability and wall temperature on the interfacial thermal resistance are also analyzed. It is found that there exist the relatively immobile quasi-crystalline interfacial layers close to each solid wall surface with higher number density and thus higher local thermal conductivity than the corresponding liquid phase. The interfacial thermal resistance length is overestimated by 8.72% to 19.05% for the solid-solid interaction modeled by the Lennard-Jones potential, and underestimated based on heat fluxes calculated by Fourier equation.

Structural stability and polarisation of ionic liquid films on silica surfaces

2015 ◽  
Vol 17 (27) ◽  
pp. 17661-17669 ◽  
Author(s):  
Filippo Federici Canova ◽  
Masashi Mizukami ◽  
Takako Imamura ◽  
Kazue Kurihara ◽  
Alexander L. Shluger
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Structural Stability ◽  
Amorphous Silica ◽  
Liquid Films ◽  
Silica Surfaces ◽  
Dynamics Simulations ◽  
Solid Liquid Interface ◽  
Solid Liquid

Using molecular dynamics simulations, we studied the structure of [BMIM][NTF2] and [BMIM][BF4] liquid films on hydroxylated silica surfaces. The results pointed out that the main features of the solid–liquid interface were present on both crystalline and amorphous silica, and how these determine their electrostatic properties.

Crystal Growth of Ni on Liquid-Solid Interface

2012 ◽  
Vol 229-231 ◽  
pp. 59-62
Author(s):  
Li Wang ◽  
Teng Fang ◽  
Yu Qi
Keyword(s):  
Molecular Dynamics ◽  
Crystal Growth ◽  
Liquid Interface ◽  
Growth Coefficient ◽  
Embedded Atom ◽  
Kinetic Growth ◽  
Experimental Values ◽  
Dynamics Simulations ◽  
Solid Liquid Interface ◽  
Solid Liquid

Molecular dynamics simulations have been performed to explore the crystal growth of solid - liquid interface of pure Ni by using a potential of embedded atom (EAM) type. The solid-liquid interface is structured by liquid-solid-liquid, considering the (100) orientation. The crystal growth rates are determined by observing interfacial moving velocity, the calculated kinetic growth coefficient μ, which is defined as the ratio of kinetic growth velocity to the interface undercooled temperature, is 60cm/s/K. The melting temperature determined by time dependence of the volume per particle for different temperature is 1740 K, which is well agreement with experimental values and other simulated ones.

Directional manipulation of diffusio-osmosis flow by design of solute-wall and solvent-wall interactions

2021 ◽  
Author(s):  
Xin Wang ◽  
Dengwei Jing
Keyword(s):  
Critical Role ◽  
Liquid Interface ◽  
High Concentration ◽  
Interfacial Layers ◽  
Fluidic Devices ◽  
Wall Interaction ◽  
Dynamics Simulations ◽  
External Forces ◽  
Solid Liquid Interface ◽  
Solid Liquid

Abstract Understanding of the diffusio-osmosis, the flow induced by a solute gradient acting in narrow interfacial layers at nanoscale solid-liquid interface, is of great value in view of the increasing importance of micro- and nano-fluidic devices and self-propelling particle. Here, using molecular dynamics simulations, we develop a numerical method for direct simulation of diffusio-osmosis flows mimicking the realistic experiment without any assumed external forces. It allows us to obtain reliable flow details which is however hard to get in experiments. We found that the solvent-wall interaction, previously overlooked in classical paradigm, plays a critical role in diffusio-osmosis process. In particular, diffusio-osmosis is controlled by the interaction difference between solute-wall and solvent-wall. When solute-than solvent-wall, a surface excess (depletion) of solute particles on solid-liquid interface is formed which induces diffusio-osmosis flow towards low (high) concentration. We modified the classical Derjaguin expression to include the effect of nanoscale hydrodynamics boundary conditions for the accurate prediction of diffusio-osmosis characteristics. Overall, our results provide the clear guidance for controlling fluids flow and manipulating motion of colloids under tunable solute concentrations.

Molecular Dynamics Simulations of Interfacial Heat and Mass Transfer at Nanostructured Surface

2007 ◽  
Author(s):  
Gyoko Nagayama ◽  
Masako Kawagoe ◽  
Takaharu Tsuruta
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Boundary Condition ◽  
Thermal Resistance ◽  
Hydrodynamic Resistance ◽  
Hydrophilic Surface ◽  
Dynamics Simulations ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
The Continuum

The nanoscale heat and mass transport phenomena play important roles on the applications of nanotechnologies with great attention to its differences from the continuum mechanics. In this paper, the breakdown of the continuum assumption for nanoscale flows has been verified based on the molecular dynamics simulations and the heat transfer mechanism at the nanostructured solid-liquid interface in the nanochannels is studied from the microscopic point of view. Simple Lennard-Jones (LJ) fluids are simulated for thermal energy transfer in a nanochannel using nonequilibrium molecular dynamics techniques. Multi-layers of platinum atoms are utilized to simulate the solid walls with arranged nanostructures and argon atoms are employed as the LJ fluid. The results show that the interface structure (i.e. the solid-like structure formed by the adsorption layers of liquid molecules) between solid and liquid are affected by the nanostructures. It is found that the hydrodynamic resistance and thermal resistance dependents on the surface wettability and for the nanoscale heat and fluid flows, the interface resistance cannot be neglected but can be reduced by the nanostructures. For the hydrodynamic boundary condition at the solid-liquid interface, the no-slip boundary condition holds good at the super-hydrophilic surface with large hydrodynamic resistance. However, apparent slip is observed at the low hydrodynamic resistance surface when the driving force overcomes the interfacial resistance. For the thermal boundary condition, it is found that the thermal resistance at the interface depends on the interface wettability and the hydrophilic surface has lower thermal resistance than that of the hydrophobic surfaces. The interface thermal resistance decreases at the nanostructed surface and significant heat transfer enhancement has been achieved at the hydrophilic nanostructured surfaces. Although the surface with nanostrutures has larger surface area than the flat surface, the rate of heat flux increase caused by the nanostructures is remarkable.

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