Thin films of n-octane confined between parallel solid surfaces: structure and adhesive forces vs film thickness from molecular dynamics simulations

1993 ◽  
Vol 97 (35) ◽  
pp. 9013-9021 ◽  
Author(s):  
Yantse Wang ◽  
Kirk Hill ◽  
Jonathan G. Harris
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Film Thickness ◽  
Molecular Dynamics Simulations ◽  
Solid Surfaces ◽  
Dynamics Simulations ◽  
Adhesive Forces

Interface and Strain Effects on the Thermal Conductivity of Heterostructures: A Molecular Dynamics Study

2002 ◽  
Vol 124 (5) ◽  
pp. 963-970 ◽  
Author(s):  
Alexis R. Abramson ◽  
Chang-Lin Tien ◽  
Arun Majumdar
Keyword(s):  
Thin Films ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Film Thickness ◽  
Molecular Dynamics Simulations ◽  
Effective Thermal Conductivity ◽  
Lattice Strain ◽  
Unit Length ◽  
Single Interface ◽  
Dynamics Simulations

Molecular dynamics simulations are used to examine how thermal transport is affected by the presence of one or more interfaces. Parameters such as film thickness, the ratio of respective material composition, the number of interfaces per unit length, and lattice strain are considered. Results indicate that for simple nanoscale strained heterostructures containing a single interface, the effective thermal conductivity may be less than half the value of an average of the thermal conductivities of the respective unstrained thin films. Increasing the number of interfaces per unit length, however, does not necessarily result in a corresponding decrease in the effective thermal conductivity of the superlattice.

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.

Thermal Conductivity of Amorphous and Crystalline SiO2 Nano-Films from Molecular Dynamics Simulations

2012 ◽  
Vol 501 ◽  
pp. 64-69 ◽  
Author(s):  
Yan He ◽  
Yuan Zheng Tang ◽  
Man Ding ◽  
Lian Xiang Ma
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Film Thickness ◽  
Molecular Dynamics Simulations ◽  
Grain Morphology ◽  
Nonequilibrium Molecular Dynamics ◽  
Calculated Temperature ◽  
Dynamics Simulations ◽  
Different Thickness ◽  
Good Agreement

Normal thermal conductivity of amorphous and crystalline SiO2nano-films is calculated by nonequilibrium molecular dynamics (NEMD) simulations in the temperature range from 100 to 700K and thicknesses from 2 to 6nm. The calculated temperature and thickness dependences of thermal conductivity are in good agreement with previous literatures. In the same thickness, higher thermal conductivity is obtained for crystalline SiO2nano-films. And more importantly, for amorphous SiO2nano-films, thickness can be any direction of x, y, z-axis without effect on the normal thermal conductivity, for crystalline SiO2nano-films, the different thickness directions obtain different thermal conductivity results. The different results of amorphous and crystalline SiO2nano-films simply show that film thickness and grain morphology will cause different effects on thermal conductivity.

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.

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