Atomic Motion in Amorphous Ni81B19 Studied by Reverse Monte Carlo and Molecular Dynamics Simulation

1993 ◽  
Vol 321 ◽  
Author(s):  
Barend J. Thijsse ◽  
Leon Van Ee ◽  
Jilt Sietsma
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Monte Carlo Method ◽  
Dynamics Simulation ◽  
Atomic Motion ◽  
Reverse Monte Carlo ◽  
Dynamics Simulations ◽  
Reverse Monte Carlo Method

ABSTRACTMolecular dynamics simulations of glassy Ni81B19, starting with a configuration obtained by the Reverse Monte Carlo Method, indicate a calorimetrie glass transition at 960 K and point to a significant change in the atomic dynamics between 960 and 1200 K. Above this range, normal liquid-like behavior is found; at lower temperatures, we find a residual diffusivity and cooperative atomic Motion. Atomic jumps are processes smeared out in time and space over continuous rather than discrete scales.

scholarly journals Monte Carlo and molecular dynamics simulation of the glass transition of polymers

1999 ◽  
Vol 11 (10A) ◽  
pp. A47-A55 ◽  
Author(s):  
Kurt Binder ◽  
Jörg Baschnagel ◽  
Christoph Bennemann ◽  
Wolfgang Paul
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

On the Use of the Reverse Monte Carlo Technique to Generate Amorphous Carbon Structures

1998 ◽  
Vol 09 (07) ◽  
pp. 917-926 ◽  
Author(s):  
Vittorio Rosato ◽  
Juan C. Lascovich ◽  
Antonino Santoni ◽  
Luciano Colombo
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Amorphous Carbon ◽  
Radial Distribution ◽  
Tight Binding ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Reverse Monte Carlo ◽  
Atomic Structures ◽  
Dynamics Simulations

The reverse Monte Carlo (RMC) technique has been used to generate atomic structures of amorphous carbon based on the radial distribution functions and the fraction of differently coordinated sites measured on experimental samples. The resulting structures have been subsequently relaxed via a Tight Binding Molecular Dynamics simulation (TBMD). The radial distribution function, the energy and the fraction of 2-, 3- and 4-fold coordinated sites, evaluated on the relaxed structures, have been compared to those calculated for atomic systems generated on the basis of the "conventional" numerical melt-quench technique. We thus suggest the possibility of using RMC modeling as a useful and convenient tool for generating amorphous structures to be used as initial configurations in Molecular Dynamics simulations.

A novel shift in the glass transition temperature of polymer nanocomposites: A molecular dynamics simulation study

2021 ◽  
Author(s):  
Raja Azhar Ashraaf Khan ◽  
Xian Chen ◽  
Hang-Kai Qi ◽  
Jian-Hua Huang ◽  
Meng-Bo Luo
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
System Volume

The effect of nanoparticles on the glass transition temperature, Tg, of polymer nanocomposites is studied by using molecular dynamics simulations. Tg is estimated from the variation of system volume with...

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

Molecular Modeling of Porous Carbons Using the Hybrid Reverse Monte Carlo Method

Langmuir ◽  
2006 ◽  
Vol 22 (24) ◽  
pp. 9942-9948 ◽  
Author(s):  
Surendra K. Jain ◽  
Roland J.-M. Pellenq ◽  
Jorge P. Pikunic ◽  
Keith E. Gubbins
Keyword(s):  
Monte Carlo ◽  
Molecular Modeling ◽  
Monte Carlo Method ◽  
Reverse Monte Carlo ◽  
Porous Carbons ◽  
Reverse Monte Carlo Method

Molecular Dynamics Simulation of Sputtering with Mmany-Body Interactions

1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Many Body ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Small Single Crystal

ABSTRACTMany-body forces obtained by the Embedded-Atom Method (EAM) [41 are incorporated into the description of low energy collisions and surface ejection processes in molecular dynamics simulations of sputtering from metal targets. Bombardments of small, single crystal Cu targets (400–500 atoms) in three different orientations ({100}, {110}, {111}) by 5 keV Ar+ ions have been simulated. The results are compared to simulations using purely pair-wise additive interactions. Significant differences in the spectra of ejected atoms are found.

Structural Modeling of Porous Carbons:  Constrained Reverse Monte Carlo Method

Langmuir ◽  
2003 ◽  
Vol 19 (20) ◽  
pp. 8565-8582 ◽  
Author(s):  
Jorge Pikunic ◽  
Christian Clinard ◽  
Nathalie Cohaut ◽  
Keith E. Gubbins ◽  
Jean-Michel Guet ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Structural Modeling ◽  
Reverse Monte Carlo ◽  
Porous Carbons ◽  
Reverse Monte Carlo Method
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