scholarly journals Effect of Surface Nano-Texturing on Wetting Properties: Molecular Dynamics Study

2020 ◽  
Vol 65 (9) ◽  
pp. 817
Author(s):  
M. Aleksandrovych ◽  
G. Castanet ◽  
S. Burian ◽  
F. Lemoine ◽  
D. Lacroix ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Smooth Surface ◽  
Substrate Surface ◽  
Equilibrium Shape ◽  
Solid Substrate ◽  
Silicon Substrates ◽  
Wetting Properties ◽  
Flat Substrate ◽  
Dynamics Simulations ◽  
Effect Of Surface

Molecular dynamics simulations describing the equilibrium shape of a nanodroplet located on the solid substrate are presented for the cases of a “cylindrical water droplet” on silicon substrates. Several examples of the structuration of the solid substrate surface are simulated, i.e.: atomistic flat substrate and substrates with ordered nanopillars and nanopores. The adhesives forces between molecules of the substrate and the fluid are modified to change the wettability. Three wetting configurations are considered in this work for the smooth surface: (i) hydrophilic (0 = 30∘), (ii) hydrophobic (0 = 136∘), and (iii) an intermediate regime (0 = 80∘). Further, the dependence of the wetting angle as a function of the surface state is studied in details for the above-mentioned configurations.

scholarly journals Systematic approach for wettability prediction using molecular dynamics simulations

Soft Matter ◽  
2020 ◽  
Vol 16 (17) ◽  
pp. 4299-4310 ◽  
Author(s):  
Ahmed Jarray ◽  
Herman Wijshoff ◽  
Jurriaan A. Luiken ◽  
Wouter K. den Otter
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Systematic Approach ◽  
Efficient Approach ◽  
Wetting Properties ◽  
Fast Screening ◽  
Dynamics Simulations

An efficient approach for fast screening of liquids in terms of their wetting properties.

scholarly journals Surface relief of magnetoactive elastomeric films in a homogeneous magnetic field: molecular dynamics simulations

Soft Matter ◽  
2019 ◽  
Vol 15 (2) ◽  
pp. 175-189 ◽  
Author(s):  
Pedro A. Sánchez ◽  
Elena S. Minina ◽  
Sofia S. Kantorovich ◽  
Elena Yu. Kramarenko
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Surface Relief ◽  
Homogeneous Magnetic Field ◽  
Solid Substrate ◽  
Dynamics Simulations

The structure of a thin magnetoactive elastomeric (MAE) film adsorbed on a solid substrate is studied by molecular dynamics simulations.

scholarly journals Surface Energy-Controlled Self-Collapse of Carbon Nanotube Bundles With Large and Reversible Volumetric Deformation

2013 ◽  
Vol 80 (4) ◽  
Author(s):  
Yuan Cheng ◽  
Nicola Maria Pugno ◽  
Xinghua Shi ◽  
Bin Chen ◽  
Huajian Gao
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Surface Energy ◽  
Nanotube Bundles ◽  
Volumetric Deformation ◽  
Equilibrium Configurations ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Effect Of Surface

Molecular dynamics simulations are performed to investigate the effect of surface energy on equilibrium configurations and self-collapse of carbon nanotube bundles. It is shown that large and reversible volumetric deformation of such bundles can be achieved by tuning the surface energy of the system through an applied electric field. The dependence of the bundle volume on surface energy, bundle radius, and nanotube radius is discussed via a dimensional analysis and determined quantitatively using the simulation results. The study demonstrates potential of carbon nanotubes for applications in nanodevices where large, reversible, and controllable volumetric deformations are desired.

scholarly journals Lattice induced crystallization of nanodroplets: the role of finite-size effects and substrate properties in controlling polymorphism

Nanoscale ◽  
2018 ◽  
Vol 10 (10) ◽  
pp. 4921-4926 ◽  
Author(s):  
Julien Lam ◽  
James F. Lutsko
Keyword(s):  
Molecular Dynamics ◽  
Size Effects ◽  
Finite Size ◽  
Solid Substrate ◽  
General Phenomenon ◽  
Finite Size Effects ◽  
Substrate Properties ◽  
Dynamics Simulations ◽  
Induced Crystallization

Freezing a nanodroplet deposited on a solid substrate leads to the formation of crystalline structures. We study the inherent mechanisms underlying this general phenomenon by means of molecular dynamics simulations.

Molecular Dynamics Simulations of Oil-Water Wetting Models of Organic Matter and Minerals in Shale at the Nanometer Scale

2021 ◽  
Vol 21 (1) ◽  
pp. 85-97
Author(s):  
Zhentao Dong ◽  
Haitao Xue ◽  
Bohong Li ◽  
Shansi Tian ◽  
Shuangfang Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
Organic Matter ◽  
Crude Oil ◽  
Molecular Dynamics Simulations ◽  
Smooth Surface ◽  
Dynamics Simulation ◽  
Shale Oil ◽  
Water Wetting ◽  
Dynamics Simulations

Wettability is an important physical property of shale. This parameter is related to the shale material composition and the fluid properties in the shale pores and plays an important role in the exploration and development of shale oil. Wettability is affected by the scale and roughness. The contact angle at the nanoscale on a smooth surface can better reflect the wettability of shale than the contact angle at higher scales. Molecular dynamics simulations can be used to measure the contact angle on a smooth surface at the nanoscale. This paper focuses on the effects of organic matter and minerals in shale and different components of shale oil on shale wettability. Wetting models of “organic matter-oil component-water,” “quartz-oil component-water” and “kaolinite-oil component-water” at the nanoscale were constructed. Molecular dynamics simulation was used to study the morphological changes of different oil components and water on different surfaces. Studies have shown that organic matter is strongly oleophilic and hydrophobic. Polar components in shale oil can make organic matter slightly hydrophilic. It was recognized by quartz wettability experiments and simulation methods at the nanoscale that the cohesive energy of a liquid has a significant influence on the degree of spreading of the liquid on the surface. The “liquid–liquid–solid” wettability experiment is an effective method for determining mineral oleophilic or hydrophilic properties. The nanoquartz in the shale is strongly hydrophilic. The water wetting angle is related to the crude oil component. Nanokaolinite can have a tetrahedral or an octahedral surface; the tetrahedral surface is oleophilic and hydrophobic, and the octahedral surface exhibits strong hydrophilicity. The wettabilities of both surfaces are related to the crude oil component.

Effect of Two Dental Restorative Materials on Adhesion and Molecular Structure of Oral Bacteria

2020 ◽  
Vol 20 (8) ◽  
pp. 4643-4647
Author(s):  
Shuai Xu ◽  
Junfeng Guo ◽  
Junjie Huang ◽  
Gang Zhang ◽  
Yinghui Tan
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Substrate Surface ◽  
Oral Bacteria ◽  
Oral Rehabilitation ◽  
Dental Restorative Materials ◽  
Restorative Materials ◽  
Dynamics Simulations ◽  
Dental Restorative

Dental restorative materials are widely used to repair teeth and dentition defects. However, the dental restorative materials tend to react with oral bacteria when they are exposed to oral conditions, which leads to a change in the oral microecology. Herein, we have employed molecular dynamics simulations to investigate the interaction between different dental restorative materials and oral bacteria. It was found that the staphylococcal protein A (SPA) is more likely to attach on the surface of silicon carbide (SiC) substrate than hematite (Fe2O3) substrate surface. Furthermore, the tightly adhesion and accumulation of SPA on SiC surface changes the molecular structure of SPA, which will induce a change in the oral microecology. This study has demonstrated that the adhesion and molecular structure of oral bacteria is strongly dependent on dental restorative materials by molecular dynamics simulations, and Fe2O3 is more suitable to be a dental restorative material. It is therefore believed that molecular dynamics simulations can be used to further screen suitable materials for oral rehabilitation.

scholarly journals A New Algorithm for Contact Angle Estimation in Molecular Dynamics Simulations

2015 ◽  
Author(s):  
Sumith Yd ◽  
Shalabh C. Maroo
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
Md Simulation ◽  
Spline Interpolation ◽  
Vertical Axis ◽  
Md Simulations ◽  
Computationally Efficient ◽  
B Spline ◽  
Wetting Properties ◽  
Dynamics Simulations

It is important to study contact angle of a liquid on a solid surface to understand its wetting properties, capillarity and surface interaction energy. While performing transient molecular dynamics (MD) simulations it requires calculating the time evolution of contact angle. This is a tedious effort to do manually or with image processing algorithms. In this work we propose a new algorithm to estimate contact angle from MD simulations directly and in a computationally efficient way. This algorithm segregates the droplet molecules from the vapor molecules using Mahalanobis distance (MND) technique. Then the density is smeared onto a 2D grid using 4th order B-spline interpolation function. The vapor liquid interface data is estimated from the grid using density filtering. With the interface data a circle is fitted using Landau method. The equation of this circle is solved for obtaining the contact angle. This procedure is repeated by rotating the droplet about the vertical axis. We have applied this algorithm to a number of studies (different potentials and thermostat methods) which involves the MD simulation of water.

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