Publication

Short range attractive colloids: Dynamics and energy landscape properties

Giuseppe Foffi
2008
Journal Articles

Résumé

We discuss the static and dynamical properties of a model of short range attractive colloidal systems. Our model is a binary mixture of particles interacting with a modified Lennard-Jones potential that we simulated by molecular dynamics. As previously found, we confirm the existence of a maximum in diffusivity on varying the temperature at constant high density. The possibility to characterize such a maximum by studying the properties of the potential energy landscape (PEL) is also discussed. This has been achieved by calculating the configurational entropy following two independent methods. It is shown that this quantity presents a maximum in correspondence with that of diffusivity. © IOP Publishing Ltd.

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https://infoscience.epfl.ch/entities/publication/39af888b-68b9-4085-992c-f15fcc75ec04

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Giuseppe Foffi
2008
Journal Articles

Résumé

Source officielle

https://infoscience.epfl.ch/entities/publication/39af888b-68b9-4085-992c-f15fcc75ec04

À propos de ce résultat

Concepts associés (27)

Dynamique moléculaire

La dynamique moléculaire est une technique de simulation numérique permettant de modéliser l'évolution d'un système de particules au cours du temps. Elle est particulièrement utilisée en sciences des matériaux et pour l'étude des molécules organiques, des protéines, de la matière molle et des macromolécules. En pratique, la dynamique moléculaire consiste à simuler le mouvement d'un ensemble de quelques dizaines à quelques milliers de particules dans un certain environnement (température, pression, champ électromagnétique, conditions aux limites.

Configuration entropy

In statistical mechanics, configuration entropy is the portion of a system's entropy that is related to discrete representative positions of its constituent particles. For example, it may refer to the number of ways that atoms or molecules pack together in a mixture, alloy or glass, the number of conformations of a molecule, or the number of spin configurations in a magnet. The name might suggest that it relates to all possible configurations or particle positions of a system, excluding the entropy of their velocity or momentum, but that usage rarely occurs.

Modélisation moléculaire

thumb|Animation d'un modèle compact d'ADN en forme B|327x327px|alt=Modèle de l'ADN en forme B La modélisation moléculaire est un ensemble de techniques pour modéliser ou simuler le comportement de molécules. Elle est utilisée pour reconstruire la structure tridimensionnelle de molécules, en particulier en biologie structurale, à partir de données expérimentales comme la cristallographie aux rayons X. Elle permet aussi de simuler le comportement dynamique des molécules et leur mouvements internes.

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Publications associées (32)

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Short range attractive colloids: Dynamics and energy landscape properties

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob&apos;s ladder

Efficient and insightful descriptors for representing molecular and material space

Thermal transport of glasses via machine learning driven simulations

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob&apos;s ladder

Efficient and insightful descriptors for representing molecular and material space

Thermal transport of glasses via machine learning driven simulations

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder