Effects of Free Surface Evaporation on Water Nano-Droplet Wetting Kinetics: A Molecular Dynamics Study

2013 ◽  
Author(s):  
Gui Lu ◽  
Yuan-Yuan Duan ◽  
Xiao-Dong Wang
Keyword(s):  
Molecular Dynamics ◽  
Free Surface ◽  
Contact Line ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Dynamic Wetting ◽  
Surface Evaporation ◽  
Molecular Kinetic Theory ◽  
Line Region ◽  
Wetting Kinetics

The dynamic wetting of water nano-droplet with evaporation on the heated gold substrate was examined using molecular dynamics simulation. Various substrate and droplet pre-heated temperatures were calculated to obtained different evaporating rates. Water molecules attachment-detachment details were traced near the contact line region to show the microscopic details and evidences for the spreading-evaporating droplet. The increasing substrate temperature greatly affected the dynamic wetting process, while the initial temperature of water droplet had very limited effects. The effects of free surface evaporation on wetting kinetics for both hydrophobic and hydrophilic substrates were examined. The radius versus time curves agree well with the Molecular kinetic theory (MKT) for spreading without evaporation and deviate from the MKT for the spreading with evaporation. The enhancement on wetting kinetics due to evaporation can be attributed to the reducing of liquid-vapor surface tension and the strengthening in water molecules transport in contact line region and bulk droplet.

Effects of Free Surface Evaporation on Water Nanodroplet Wetting Kinetics: A Molecular Dynamics Study

2015 ◽  
Vol 137 (9) ◽  
Author(s):  
Gui Lu ◽  
Yuan-Yuan Duan ◽  
Xiao-Dong Wang
Keyword(s):  
Molecular Dynamics ◽  
Water Molecule ◽  
Contact Line ◽  
Md Simulations ◽  
Droplet Spreading ◽  
Initial Water ◽  
Line Region ◽  
Wetting Process ◽  
Wetting Kinetics ◽  
Substrate Temperatures

The wetting kinetics of a water nanodroplet undergoing evaporation on a heated gold substrate were examined using molecular dynamics (MD) simulations. Various substrate and initial droplet temperatures were used to obtain different evaporation rates. The water molecule absorption–desorption behavior was analyzed in the vicinity of the contact line region to show the microscopic details of the spreading–evaporating droplet. Increasing substrate temperatures greatly affected the dynamic wetting process, while the initial water droplet temperature had very little effect. The effects of droplet size and substrate wettability on the droplet spreading–evaporating process were also examined. The radius versus time curves agree well with molecular kinetics theory (MKT) for spreading without evaporation but differ from MKT when the spreading induced evaporation. The enhancement of the wetting kinetics by the evaporation can be attributed to the reduction of the liquid–vapor surface tension and the increased water molecule motion in the contact line region and in the bulk droplet.

scholarly journals The Impact of the Electric Field on Surface Condensation of Water Vapor: Insight from Molecular Dynamics Simulation

Nanomaterials ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 64 ◽  
Author(s):  
Qin Wang ◽  
Hui Xie ◽  
Zhiming Hu ◽  
Chao Liu
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Electric Field ◽  
Intermolecular Forces ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Attraction Force ◽  
Condensation Rate ◽  
Shape Transformation ◽  
The Impact

In this study, molecular dynamics simulations were carried out to study the coupling effect of electric field strength and surface wettability on the condensation process of water vapor. Our results show that an electric field can rotate water molecules upward and restrict condensation. Formed clusters are stretched to become columns above the threshold strength of the field, causing the condensation rate to drop quickly. The enhancement of surface attraction force boosts the rearrangement of water molecules adjacent to the surface and exaggerates the threshold value for shape transformation. In addition, the contact area between clusters and the surface increases with increasing amounts of surface attraction force, which raises the condensation efficiency. Thus, the condensation rate of water vapor on a surface under an electric field is determined by competition between intermolecular forces from the electric field and the surface.

scholarly journals Effects of the Temperature and the pH on the Main Protease of SARS-CoV-2: A Molecular Dynamics Simulation Study

2021 ◽  
Vol 12 (6) ◽  
pp. 7239-7248
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Root Mean Square ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Water Molecules ◽  
Mean Square ◽  
Main Protease ◽  
Decreasing Ph ◽  
Increasing Temperature

The novel coronavirus, recognized as COVID-19, is the cause of an infection outbreak in December 2019. The effect of temperature and pH changes on the main protease of SARS-CoV-2 were investigated using all-atom molecular dynamics simulation. The obtained results from the root mean square deviation (RMSD) and root mean square fluctuations (RMSF) analyses showed that at a constant temperature of 25℃ and pH=5, the conformational change of the main protease is more significant than that of pH=6 and 7. Also, by increasing temperature from 25℃ to 55℃ at constant pH=7, a remarkable change in protein structure was observed. The radial probability of water molecules around the main protease was decreased by increasing temperature and decreasing pH. The weakening of the binding energy between the main protease and water molecules due to the increasing temperature and decreasing pH has reduced the number of hydrogen bonds between the main protease and water molecules. Finding conditions that alter the conformation of the main protease could be fundamental because this change could affect the virus’s functionality and its ability to impose illness.

scholarly journals Molecular Dynamics Simulation of Distribution and Diffusion Behaviour of Oil–Water Interfaces

Molecules ◽  
2019 ◽  
Vol 24 (10) ◽  
pp. 1905 ◽  
Author(s):  
Chengbin Zhang ◽  
Hanhui Dai ◽  
Pengfei Lu ◽  
Liangyu Wu ◽  
Bo Zhou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interface Roughness ◽  
Dynamics Simulation ◽  
Water Phase ◽  
Water Molecules ◽  
Water Interface ◽  
Oil Water ◽  
And Diffusion ◽  
Diffusion Behaviors

The distribution and diffusion behaviors of microscopic particles at fluorobenzene–water and pentanol–water interfaces are investigated using molecular dynamics simulation. The influences of Na+/Cl− ions and the steric effects of organic molecules are examined. The concentration distributions of different species, the orientations of oil molecules at the interface, and oil–water interface morphology as well as the diffusion behaviors of water molecules are explored and analyzed. The results indicate that a few fluorobenzene molecules move into the water phase influenced by Na+/Cl− ions, while the pentanol molecules at the interface prefer orientating their hydrophilic groups toward the water phase due to their large size. The water molecules more easily burst into the pentanol phase with larger molecular spaces. As the concentration of ions in the water phase increases, more water molecules enter into the pentanol molecules, leading to larger interface roughness and interface thickness. In addition, a lower diffusion coefficient for water molecules at the fluorobenzene–water interface are observed when introducing Na+/Cl− ions in the water phase, while for the pentanol–water system, the mobility of interfacial water molecules are enhanced with less ions and inhibited with more ions.

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