June 16, 2020
Publications
>
Article

Crystal, fivefold and glass formation in clusters of polymers interacting with the square well potential

Publicated to: Polymers. 12 (5): E1111- - 2020-05-01 12(5), DOI: 10.3390/POLYM12051111

Authors:

Herranz, Miguel; Santiago, Manuel; Foteinopoulou, Katerina; Karayiannis, Nikos Ch; Laso, Manuel
[+]

Affiliations

Instituto de Sistemas Optoelectronicos y Microtecnologia de UPM - Author
Univ Politecn Madrid UPM, ETSI Ind, Jose Gutierrez Abascal 2, Madrid 28006, Spain - Author
Univ Politecn Madrid UPM, Inst Optoelect Syst & Microtechnol ISOM, Jose Gutierrez Abascal 2, Madrid 28006, Spain - Author
See more

Abstract

© 2020 by the authors. We present results, from Monte Carlo (MC) simulations, on polymer systems of freely jointed chains with spherical monomers interacting through the square well potential. Starting from athermal packings of chains of tangent hard spheres, we activate the square well potential under constant volume and temperature corresponding effectively to instantaneous quenching. We investigate how the intensity and range of pair-wise interactions affected the final morphologies by fixing polymer characteristics such as average chain length and tolerance in bond gaps. Due to attraction chains are brought closer together and they form clusters with distinct morphologies. A wide variety of structures is obtained as the model parameters are systematically varied: weak interactions lead to purely amorphous clusters followed by well-ordered ones. The latter include the whole spectrum of crystal morphologies: from virtually perfect hexagonal close packed (HCP) and face centered cubic (FCC) crystals, to random hexagonal close packed layers of single stacking direction of alternating HCP and FCC layers, to structures of mixed HCP/FCC character with multiple stacking directions and defects in the form of twins. Once critical values of interaction are met, fivefold-rich glassy clusters are formed. We discuss the similarities and differences between energy-driven crystal nucleation in thermal polymer systems as opposed to entropy-driven phase transition in athermal polymer packings. We further calculate the local density of each site, its dependence on the distance from the center of the cluster and its correlation with the crystallographic characteristics of the local environment. The short- and long-range conformations of chains are analyzed as a function of the established cluster morphologies.
[+]

Keywords

close packingclustercrystallizationface centered cubicfivefoldglasshard spherehexagonal close packedmolecular simulationmonte carloordered phasephase transitionpolymerssquare wellClose packingClusterCrystallizationDenseDynamicsFace centered cubicFivefoldGlassGrowthHardHard sphereHexagonal close packedMolecular simulationMonte carloMonte-carlo simulationsNucleationOrdered phasePhase transitionPolymersSquare wellSymmetryTransitionTwinning

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Polymers due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2020, it was in position 18/90, thus managing to position itself as a Q1 (Primer Cuartil), in the category Polymer Science.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2026-04-27:

  • WoS: 13
  • Scopus: 13
  • Europe PMC: 7
[+]

Impact and social visibility

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://oa.upm.es/93108/

As a result of the publication of the work in the institutional repository, statistical usage data has been obtained that reflects its impact. In terms of dissemination, we can state that, as of

  • Views: 31
  • Downloads: 28
[+]

Leadership analysis of institutional authors

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (HERRANZ FEITO, MIGUEL) and Last Author (LASO CARBAJO, MANUEL).

the author responsible for correspondence tasks has been Karayiannis NC.

[+]