Hydrocarbon thin films produced from adamantane–diamond surface deposition: Molecular 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.

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

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c07948 ◽

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

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Molecular-Dynamics Simulations of Collisions of Buckminsterfullerene with Diamond Surfaces

MRS Proceedings ◽

10.1557/proc-206-357 ◽

1990 ◽

Vol 206 ◽

Cited By ~ 5

Author(s):

R.C. Mowrey ◽

D.W. Brenner ◽

B.I. Dunlap ◽

J.W. Mintmire ◽

C.T. White

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Center Of Mass ◽

Potential Energy Function ◽

Diamond Surface ◽

Many Body ◽

Diamond Surfaces ◽

Gas Phase Dissociation ◽

Dynamics Simulations ◽

Body Potential

ABSTRACTWe have performed molecular dynamics simulations using a recently developed empirical many-body potential energy function to study the collision of the C60 isomer buckmin-sterfullerene with a hydrogen-terminated diamond surface. The simulations indicate that the cluster can react with the surface and has a larger probability of gaining atoms from the surface than of losing atoms to the surface. We have investigated the dependence of the reaction probability on the initial center-of-mass translational velocity of the cluster. The structures and energy distributions of the product clusters have been determined. Both inelastically and reactively scattered clusters have large amounts of internal energy which suggests that gas-phase dissociation is likely.

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Dislocation Nucleation and Propagation During Deposition of Cubic Metal Thin Films

MRS Proceedings ◽

10.1557/proc-677-aa7.32 ◽

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

The Journal of Physical Chemistry ◽

10.1021/j100137a029 ◽

1993 ◽

Vol 97 (35) ◽

pp. 9013-9021 ◽

Cited By ~ 17

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

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Molecular dynamics simulations of irradiation of α-Fe thin films with energetic Fe ions under channeling conditions

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2014.05.077 ◽

2014 ◽

Vol 452 (1-3) ◽

pp. 453-456 ◽

Cited By ~ 2

Author(s):

M.J. Aliaga ◽

A. Prokhodtseva ◽

R. Schaeublin ◽

M.J. Caturla

Keyword(s):

Thin Films ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Fe Ions

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

Soft Matter ◽

10.1039/d1sm01098k ◽

2021 ◽

Vol 17 (37) ◽

pp. 8420-8433 ◽

Cited By ~ 1

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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