Modélisation et simulation moléculaires de polymères

A. Soldera: Modélisation et simulation moléculaires de polymères. In: AF6042 v2 , Techniques de l'ingénieur, 2018.

Abstract

With the constant development of computer capacity and the increasingly efficient computational codes, coupled with user - friendly visualization software, molecular simulation is playing a major role outside the restricted framework of a laboratory, or a theoretical office, leading to the actual digital experimenter job. However, the experienced user must know the whys and wherefores of this new discipline that can be considered as a third way of doing science. Once the formalism learnt, the simulation unveils its extreme strength in solving scientific or engineering problems. In this article, the emphasis is put on its foundations with a specific focus on polymers, and the amorphous phase. Concrete examples are then depicted.

    BibTeX (Download)

    @inbook{Soldera2018,
    title = {Mod\'{e}lisation et simulation mol\'{e}culaires de polym\`{e}res},
    author = {A. Soldera},
    year  = {2018},
    date = {2018-04-10},
    volume = {AF6042 v2 },
    publisher = {Techniques de l'ing\'{e}nieur},
    abstract = {With the constant development of computer capacity and the increasingly efficient computational codes, coupled with user - friendly visualization software, molecular simulation is playing a major role outside the restricted framework of a laboratory, or a theoretical office, leading to the actual digital experimenter job. However, the experienced user must know the whys and wherefores of this new discipline that can be considered as a third way of doing science. Once the formalism learnt, the simulation unveils its extreme strength in solving scientific or engineering problems. In this article, the emphasis is put on its foundations with a specific focus on polymers, and the amorphous phase. Concrete examples are then depicted.},
    keywords = {Molecular dynamics, Molecular simulation, amorphous polymers},
    pubstate = {published},
    tppubtype = {inbook}
    }