scholarly journals Molecular Dynamics Simulations of Mineral Surface Wettability by Water Versus CO2: Thin Films, Contact Angles, and Capillary Pressure in a Silica Nanopore

2020 ◽  
Vol 124 (46) ◽  
pp. 25382-25395
Author(s):  
Emily Wei-Hsin Sun ◽  
Ian C. Bourg
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Capillary Pressure ◽  
Contact Angles ◽  
Surface Wettability ◽  
Mineral Surface ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulation of Wetting Behavior: Contact Angle Dependency on Water Potential Models

2021 ◽  
Vol 1 (1) ◽  
pp. 10
Author(s):  
Lukman Hakim ◽  
Irsandi Dwi Oka Kurniawan ◽  
Ellya Indahyanti ◽  
Irwansyah Putra Pradana
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
Liquid Droplet ◽  
Center Of Mass ◽  
Contact Angles ◽  
Surface Wettability ◽  
Dynamics Simulation ◽  
Potential Models ◽  
Surface Hydrophilicity ◽  
Dynamics Simulations

The underlying principle of surface wettability has obtained great attentions for the development of novel functional surfaces. Molecular dynamics simulations has been widely utilized to obtain molecular-level details of surface wettability that is commonly quantified in term of contact angle of a liquid droplet on the surface. In this work, the sensitivity of contact angle calculation at various degrees of surface hydrophilicity to the adopted potential models of water: SPC/E, TIP4P, and TIP5P, is investigated. The simulation cell consists of a water droplet on a structureless surface whose hydrophilicity is modified by introducing a scaling factor to the water-surface interaction parameter. The simulation shows that the differences in contact angle described by the potential models are systematic and become more visible with the increase of the surface hydrophilicity. An alternative method to compute a contact angle based on the height of center-of-mass of the droplet is also evaluated, and the resulting contact angles are generally larger than those determined from the liquid-gas interfacial line.

Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations

2009 ◽  
Vol 311 (16) ◽  
pp. 4034-4043 ◽  
Author(s):  
Neyda Baguer ◽  
Violeta Georgieva ◽  
Lazaro Calderin ◽  
Ilian T. Todorov ◽  
Sake Van Gils ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nucleation And Growth ◽  
Zno Thin Films ◽  
Dynamics Simulations

Strategies for modulating the luminescence properties of pyronin Y dye–clay films: an experimental and theoretical study

2016 ◽  
Vol 18 (12) ◽  
pp. 8730-8738 ◽  
Author(s):  
Nerea Epelde-Elezcano ◽  
Virginia Martínez-Martínez ◽  
Eduardo Duque-Redondo ◽  
Inés Temiño ◽  
Hegoi Manzano ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Fluorescence Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Electronic Absorption ◽  
Theoretical Study ◽  
Aggregation Process ◽  
Absorption And Fluorescence Spectroscopy ◽  
Smectite Clays ◽  
Dynamics Simulations

The aggregation process of pyronin Y (PY) dye into thin films of different smectite clays, LAPONITE® and saponite, is deeply studied by means of electronic absorption and fluorescence spectroscopy and by molecular dynamics simulations.

Dislocation Nucleation and Propagation During Deposition of Cubic Metal Thin Films

2001 ◽  
Vol 677 ◽  
Author(s):  
W. C. Liu ◽  
Y. X. Wang ◽  
C. H. Woo ◽  
Hanchen Huang
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Three Dimensional ◽  
Thin Film Deposition ◽  
Dislocation Nucleation ◽  
Film Deposition ◽  
Film Material ◽  
Metal Thin Films ◽  
Dynamics Simulations

ABSTRACTIn this paper we present three-dimensional molecular dynamics simulations of dislocation nucleation and propagation during thin film deposition. Aiming to identify mechanisms of dislocation nucleation in polycrystalline thin films, we choose the film material to be the same as the substrate – which is stressed. Tungsten and aluminum are taken as representatives of BCC and FCC metals, respectively, in the molecular dynamics simulations. Our studies show that both glissile and sessile dislocations are nucleated during the deposition, and surface steps are preferential nucleation sites of dislocations. Further, the results indicate that dislocations nucleated on slip systems with large Schmid factors more likely survive and propagate into the film. When a glissile dislocation is nucleated, it propagates much faster horizontally than vertically into the film. The mechanisms and criteria of dislocation nucleation are essential to the implementation of the atomistic simulator ADEPT.

Glass transition of ion-containing polymer melts in bulk and thin films

Soft Matter ◽  
2021 ◽  
Vol 17 (37) ◽  
pp. 8420-8433 ◽  
Author(s):  
Wei Li ◽  
Monica Olvera de la Cruz
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Molecular Dynamics Simulations ◽  
Polymer Melts ◽  
Transition Behavior ◽  
Dynamics Simulations

We investigate the glass transition behavior of ion-containing polymers via molecular dynamics simulations, revealing its coupling with ionic correlations as well as variations of the glass transition temperature in bulk and thin films.

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