Molecular Dynamics Simulation of Normal and Explosive Boiling on Nanostructured Surface

2013 ◽  
Vol 135 (12) ◽  
Author(s):  
Hamid Reza Seyf ◽  
Yuwen Zhang
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Evaporation Rate ◽  
Solid Wall ◽  
Molecular System ◽  
Spherical Shape ◽  
Dynamics Simulation ◽  
Spherical Particles ◽  
Explosive Boiling ◽  
Higher Temperature

Molecular Dynamics (MD) simulation is carried out to investigate the normal and explosive boiling of thin film adsorbed on a metal substrate whose surface is structured by an array of nanoscale spherical particles. The molecular system is comprised of the liquid and vapor argon as well as a copper wall. The nanostructures have spherical shape with uniform diameters while the thickness of liquid film is constant. The effects of transvers and longitudinal distances as well as the diameter of nanoparticles are analyzed. The simulation is started from an initial configuration for three phases (liquid argon, vapor argon and solid wall); after equilibrating the system at 90 K, the wall is heated suddenly to a higher temperature that is well beyond the critical temperature of argon. Two different superheat degrees are selected: a moderately high temperature of 170 K for normal evaporation and much higher temperature 290 K for explosive boiling. By monitoring the space and time dependences of temperature and density as well as net evaporation rate, the normal and explosive boiling process on a flat surface with and without nanostructures are investigated. The results show that the nanostructure has significant effect on evaporation/boiling of thin film. The degrees of superheat and size of nanoparticles have significant effects on the trajectories of particles and net evaporation rate. For the cases with nanostructure, liquid responds very quickly and the number of evaporation molecules increases with increasing the size of particles from 1 to 2 nm while it decreases for d = 3 nm.

scholarly journals Thermal transport during thin-film argon evaporation over nanostructured platinum surface: A molecular dynamics study

2018 ◽  
Vol 232 (2-3) ◽  
pp. 83-91
Author(s):  
Mohammad Nasim Hasan ◽  
Sheikh Mohammad Shavik ◽  
Kazi Fazle Rabbi ◽  
Khaled Mosharraf Mukut ◽  
Md. Muntasir Alam
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Thermal Transport ◽  
Molecular System ◽  
Dynamics Simulation ◽  
Sudden Increase ◽  
Nanostructured Surface ◽  
Surface Wetting ◽  
Platinum Surface ◽  
Fluid Interaction

Investigation of thermal transport characteristics of thin-film liquid evaporation over nanostructured surface has been conducted using molecular dynamics simulation with particular importance on the effects of the nanostructure configuration for different wall–fluid interaction strengths. The nanostructured surface considered herein comprises wall-through rectangular nanoposts placed over a flat wall. Both the substrate and the nanostructure are of platinum while argon is used as the evaporating liquid. Two different wall–fluid interaction strengths have been considered that essentially emulate both hydrophilic and hydrophobic wetting conditions for three different nanostructure configurations. The argon–platinum molecular system is first equilibrated at 90 K and then followed by a sudden increase in the wall temperature at 130 K that induces evaporation of argon laid over it. Comparative effectiveness of heat and mass transfer for different surface wetting conditions has been studied by calculating the wall heat flux and evaporative mass flux. The results obtained in this study show that heat transfer occurs more easily in cases of nanostructured surfaces than in case of flat surface. Difference in behavior of argon molecules during and after the evaporation process, that is, wall adsorption characteristics, has been found to depend on the surface wetting condition as well as on presence and configuration of nanostructure. A thermodynamic approach of energy balance shows reasonable agreement with the present molecular dynamics study.

Normal and Explosive Boiling of Argon on Nanostructured Copper Surface: A Molecular Dynamics Study

2013 ◽  
Author(s):  
Hamid Reza Seyf ◽  
Yuwen Zhang
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Evaporation Rate ◽  
Rate Increase ◽  
Copper Surface ◽  
Metal Substrate ◽  
Nonequilibrium Molecular Dynamics ◽  
Explosive Boiling ◽  
Copper Particles ◽  
Size Of Particles

Nonequilibrium molecular dynamics (NEMD) is carried out to investigate the normal and explosive boiling of thin film adsorbed on a metal substrate whose surface is structured by an array of nanoscale spherical copper particles. It is found that superheat degree and size of nanoparticles have significant influences on the location of atoms at multiple times and net evaporation rate. For the cases with nanostructure, liquid respond very quickly and evaporation rate increase with increasing the size of particles from 1 to 2 nm while it decreases for particles diameter of 3 nm.

The Study on Young's Modulus of Multilayered Cu/Ni Multilayered Nano Thin Films by Molecular Dynamics Simulation

2014 ◽  
Vol 513-517 ◽  
pp. 113-116
Author(s):  
Jen Ching Huang ◽  
Fu Jen Cheng ◽  
Chun Song Yang
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Strain Rate ◽  
Young’S Modulus ◽  
Potential Function ◽  
Dynamics Simulation ◽  
System Temperature ◽  
Simulation Results

The Youngs modulus of multilayered nanothin films is an important property. This paper focused to investigate the Youngs Modulus of Multilayered Ni/Cu Multilayered nanoThin Films under different condition by Molecular Dynamics Simulation. The NVT ensemble and COMPASS potential function were employed in the simulation. The multilayered nanothin film contained the Ni and Cu thin films in sequence. From simulation results, it is found that the Youngs modulus of Cu/Ni multilayered nanothin film is different at different lattice orientations, temperatures and strain rate. After experiments, it can be found that the Youngs modulus of multilayered nanothin film in the plane (100) is highest. As thickness of the thin film and system temperature rises, Youngs modulus of multilayered nanothin film is reduced instead. And, the strain rate increases, the Youngs modulus of Cu/Ni multilayered nanothin film will also increase.

A Molecular Dynamics Study on Effects of Nanostructural Clearances at an Interface on Thermal Resistance

2008 ◽  
Author(s):  
Masahiko Shibahara ◽  
Kosuke Inoue ◽  
Kiyomori Kobayashi
Keyword(s):  
Molecular Dynamics ◽  
Temperature Gradient ◽  
Thermal Resistance ◽  
Solid Wall ◽  
Middle Layer ◽  
Dynamics Simulation ◽  
Nanometer Scale ◽  
Liquid Density ◽  
Solid Interface ◽  
Solid Walls

The classical molecular dynamics simulation was conducted in order to clarify the effects of structural clearances in nanometer scale on thermal resistance at a liquid-solid interface. A liquid molecular region confined between the solid walls, of which the interparticle potential was Lennard-Jones type, was employed as a calculation system. The solid walls consisted of three atomic layers where the temperature of the middle layer was controlled by the Langevin method. Heat flux in the system was calculated numerically by integrating the forces that acted on the temperature controlled atoms by the Langevin method. The temperature jump between the solid wall and the liquid molecular region was calculated numerically. The thermal resistance at a liquid-solid interface was calculated numerically with changing the surface structural clearances in nanometer scale. Temperature gradient and liquid density were also changed as calculation parameters. With changing the surface structural clearances from 0nm to 2.5nm the thermal resistance at the interface once decreased and became the minimum value when the structural clearances were between 0.6 to 1.0 nm. The thermal resistance between the solid and the liquid increased when the structural clearances were more than 1.0nm. With the increase of the liquid density the thermal resistance between the solid and the liquid substantially decreased regardless of the temperature gradient and the surface structures in nanometer scale.

Multiscale flow characteristics of droplet spreading with microgravity conditions

2019 ◽  
Vol 97 (8) ◽  
pp. 869-874
Author(s):  
Xue-Qing Chen ◽  
Lei Tong
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solid Wall ◽  
Gold Surface ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Contact Radius ◽  
Droplet Spreading ◽  
Fast Spreading ◽  
Slow Spreading

In this paper, mesoscopic lattice–Boltzmann method (LBM) and microscopic molecular dynamics simulation method were used to simulate droplet dynamic wetting under microgravity. In terms of LBM, the wetting process of a droplet on a solid wall surface was simulated by introducing the fluid–fluid and solid–fluid interactions. In terms of molecular dynamics simulation, the spreading process of water on gold surface was simulated. Calculation results showed that two kinds of calculation methods were based on the microscopic molecular theory or mesoscopic kinetics theory, and such models could effectively overcome the contact line paradox issue, which results from the macro-continuum assumption and non-slip boundary condition assumption. The spreading exhibits two-stage behavior: fast spreading and slow spreading stages. For the two simulation methods, the ratio of fast spreading stage duration to slow spreading duration, spreading capacity (equilibrium contact radius/initial radius), and the spreading exponent of the rapid stage were very close. However, the predictive spreading index of the slow spreading stage was different, owing to the different spreading mechanisms between meso- and nanoscales.

Explosive Boiling of Water on a Hot Copper Plate: A Molecular Dynamics Simulation Study

2020 ◽  
Vol 35 ◽  
pp. 18-28
Author(s):  
Muhammad Rubayat Bin Shahadat ◽  
A.K.M.M. Morshed
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Liquid Water ◽  
Hydrophobic Surface ◽  
Copper Plate ◽  
Dynamics Simulation ◽  
Hydrophilic Surface ◽  
Explosive Boiling ◽  
Different Temperatures ◽  
Simulation Results

Non-equilibrium molecular dynamics simulations have been employed to study the explosive boiling phenomena of water over a hot copper plate. The molecular system was comprised of three sections: solid copper wall, liquid water, and water vapor. A few layers of the liquid water were placed on the solid Cu surface. The rest of the simulation box was filled with water vapor. Initially, the water molecules were equilibrated by using Berendsen thermostat at 298 K. Then heat was given to the copper plate at different temperatures so that explosive boiling occurs. After achieving the equilibrium by performing the previous two steps, the liquid water at 298 K is suddenly dropped on the hot plate. NVE ensemble was used in the simulation and the temperature of the copper plate was controlled to different temperatures with phantom atom thermostat. Four temperatures (400K, 500K, 650 K and 1000K) were taken to study the explosive boiling. The simulation results show that, the explosive boiling temperature of water on Cu plate is 500 K temperature. At this point, the energy flux was found 1.79x108 J/m3 which is very promising with the experimental results. Moreover, if the temperature of the surface was increased the explosive boiling occurred at a faster rate. The simulation results also show that explosive boiling occurs earlier for the hydrophilic surface than hydrophobic surface as for the hydrophilic surface the water attracted the Cu plate more than the hydrophobic surface and so the amount of energy transfer is more for the hydrophilic surface.

Molecular Dynamics Study of the Lattice Vibration Contribution to the Frequency-Dependent Dielectric Constant of Lithium Iodide

1990 ◽  
Vol 210 ◽  
Author(s):  
J. Deppe ◽  
M. Balkanski ◽  
R. F. Wallis ◽  
A. McGurn
Keyword(s):  
Molecular Dynamics ◽  
Isothermal Compressibility ◽  
Lattice Vibration ◽  
Lattice Energy ◽  
Dynamics Simulation ◽  
Optical Mode ◽  
Lithium Iodide ◽  
Current Correlation ◽  
Higher Temperature ◽  
Absorption And Dispersion

AbstractA molecular dynamics simulation has been performed on the crystal lithium iodide, LiI. A rigid ion potential was used with parameters fit to thermal expansion, isothermal compressibility, lattice energy and the frequency of the transverse optical mode at the zone center. The current-current correlation function has been calculated at T = 200K and 400K, and from this the absorption and dispersion have been obtained. Anharmonic broadening is observed at the higher temperature.

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