Distance between inherent structures and the influence of saddles on approaching the mode coupling transition in a simple glass former

We analyze through molecular dynamics simulations of a Lennard-Jones (LJ) binary mixture the statistics of the distances between inherent structures sampled at temperatures above the mode coupling transition temperature T<sub>MCT</sub>. After equilibrating at T>T<sub>MCT</sub...

Descripción completa

Detalles Bibliográficos
Autores principales: Fabricius, Gabriel, Stariolo, Daniel A.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2002
Materias:
Física
Ciencias Exactas
molecular dynamics
inherent structures
simple glass former
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/126264
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-126264
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
Ciencias Exactas
molecular dynamics
inherent structures
simple glass former
spellingShingle Física
Ciencias Exactas
molecular dynamics
inherent structures
simple glass former
Fabricius, Gabriel
Stariolo, Daniel A.
Distance between inherent structures and the influence of saddles on approaching the mode coupling transition in a simple glass former
topic_facet Física
Ciencias Exactas
molecular dynamics
inherent structures
simple glass former
description We analyze through molecular dynamics simulations of a Lennard-Jones (LJ) binary mixture the statistics of the distances between inherent structures sampled at temperatures above the mode coupling transition temperature T<sub>MCT</sub>. After equilibrating at T>T<sub>MCT</sub> we take equilibrated configurations and randomly perturb the coordinates of a given number of particles. After that we find the nearby inherent structures (IS) of both the original and perturbed configurations and evaluate the distance between them. This distance presents an inflection point at T<sub>li</sub> approximately 1 with a strong decrease below this temperature which goes to a small but nonzero value on approaching T<sub>MCT</sub>. In the low-temperature region we study the statistics of events which give zero distance, i.e., dominated by minima, and find evidence that the number of saddles decreases exponentially near T<sub>MCT</sub>. This implies that saddles continue to exist even at T<or=T<sub>MCT</sub>. As at T<sub>MCT</sub> the diffusivity goes to zero, our results imply that there are saddles associated with nondiffusive events at T<T<sub>MCT</sub>.
format Articulo
Articulo
author Fabricius, Gabriel
Stariolo, Daniel A.
author_facet Fabricius, Gabriel
Stariolo, Daniel A.
author_sort Fabricius, Gabriel
title Distance between inherent structures and the influence of saddles on approaching the mode coupling transition in a simple glass former
title_short Distance between inherent structures and the influence of saddles on approaching the mode coupling transition in a simple glass former
title_full Distance between inherent structures and the influence of saddles on approaching the mode coupling transition in a simple glass former
title_fullStr Distance between inherent structures and the influence of saddles on approaching the mode coupling transition in a simple glass former
title_full_unstemmed Distance between inherent structures and the influence of saddles on approaching the mode coupling transition in a simple glass former
title_sort distance between inherent structures and the influence of saddles on approaching the mode coupling transition in a simple glass former
publishDate 2002
url http://sedici.unlp.edu.ar/handle/10915/126264
work_keys_str_mv AT fabriciusgabriel distancebetweeninherentstructuresandtheinfluenceofsaddlesonapproachingthemodecouplingtransitioninasimpleglassformer
AT stariolodaniela distancebetweeninherentstructuresandtheinfluenceofsaddlesonapproachingthemodecouplingtransitioninasimpleglassformer
bdutipo_str Repositorios
_version_ 1764820450265792512

Ejemplares similares