Zobrazeno 1 - 10
of 119
pro vyhledávání: '"Manuel Laso"'
Publikováno v:
Crystals, Vol 13, Iss 9, p 1316 (2023)
Recent simulation studies have revealed a wealth of distinct crystal polymorphs encountered in the self-organization of polymer systems driven by entropy or free energy. The present analysis, based on the concept of self-avoiding random walks (SAWs)
Externí odkaz:
https://doaj.org/article/40c8584974894f65aa516bb7bc5996d9
Autor:
Pablo Miguel Ramos, Miguel Herranz, Katerina Foteinopoulou, Nikos Ch. Karayiannis, Manuel Laso
Publikováno v:
Crystals, Vol 10, Iss 11, p 1008 (2020)
In the present work, we revise and extend the Characteristic Crystallographic Element (CCE) norm, an algorithm used to simultaneously detect radial and orientational similarity of computer-generated structures with respect to specific reference cryst
Externí odkaz:
https://doaj.org/article/6f78a08fdaa34fd59621f1532d727042
Publikováno v:
Symmetry, Vol 6, Iss 3, Pp 758-780 (2014)
We propose an entropic argument as partial explanation of the observed scarcity of twinned structures in crystalline samples of synthetic organic polymeric materials. Polymeric molecules possess a much larger number of conformational degrees of freed
Externí odkaz:
https://doaj.org/article/1715e0ac94894d2b95c6133744ba1783
Autor:
Pablo Miguel Ramos, Miguel Herranz, Daniel Martínez-Fernández, Katerina Foteinopoulou, Manuel Laso, Nikos Ch. Karayiannis
Publikováno v:
The Journal of Physical Chemistry B. 126:5931-5947
We present results from extensive Monte Carlo simulations on the crystallization of athermal polymers under full confinement. Polymers are represented as freely jointed chains of tangent hard spheres of uniform size. Confinement is applied through th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3def993cc56d2257029d6dadc022f0e4
https://doi.org/10.1021/acs.jpcb.2c03424
https://doi.org/10.1021/acs.jpcb.2c03424
Autor:
Clara Pedrosa, Daniel Martínez-Fernández, Miguel Herranz, Katerina Foteinopoulou, Nikos Ch. Karayiannis, Manuel Laso
Publikováno v:
The Journal of Chemical Physics. 158
How dense objects, particles, atoms, and molecules can be packed is intimately related to the properties of the corresponding hosts and macrosystems. We present results from extensive Monte Carlo simulations on maximally compressed packings of linear
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::db098c02b53d18234fe16a760d4f801e
https://doi.org/10.1063/5.0137115
https://doi.org/10.1063/5.0137115
Autor:
Miguel Herranz Feito, Nikos Karayiannis, AIKATERINI FOTEINOPOULOU, MANUEL LASO CARBAJO, Javier Benito
Publikováno v:
Polymers; Volume 15; Issue 6; Pages: 1335
The free energy of crystallization of monomeric hard spheres as well as their thermodynamically stable polymorph have been known for several decades. In this work, we present semianalytical calculations of the free energy of crystallization of freely
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51f5a44bd0c90480ea24e9b30e33e631
Autor:
Daniel Martínez-Fernández, Miguel Herranz, Katerina Foteinopoulou, Nikos Ch. Karayiannis, Manuel Laso
Publikováno v:
Polymers
Volume 15
Issue 3
Pages: 551
Volume 15
Issue 3
Pages: 551
The local and global order in dense packings of linear, semi-flexible polymers of tangent hard spheres are studied by employing extensive Monte Carlo simulations at increasing volume fractions. The chain stiffness is controlled by a tunable harmonic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3f3e12f7133e50eb55dc0f9d2aebced
Autor:
Katerina Foteinopoulou, Miguel Herranz, Manuel Laso, Nikos Ch. Karayiannis, Pablo Miguel Ramos
Publikováno v:
Proceedings of Entropy 2021: The Scientific Tool of the 21st Century.
We present results from extensive off-lattice simulations on packings of flexible linear chains of hard spheres in the bulk and under confinement. We employ a Monte Carlo scheme, built around advanced, chain-connectivity-altering moves, for the short
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::537a0631ed80399df11366d163aa9789
https://doi.org/10.3390/entropy2021-09820
https://doi.org/10.3390/entropy2021-09820
Autor:
Katerina Foteinopoulou, Clara Pedrosa, Daniel Martínez-Fernández, Nikos Ch. Karayiannis, Miguel Herranz, Manuel Laso
Publikováno v:
Proceedings of Entropy 2021: The Scientific Tool of the 21st Century.
We study, at the atomic level, the behaviour of athermal, linear semiflexible polymers of tangent spheres in thin films of one-layer thickness (2-D systems) and bulk 3-D systems. We employ extensive Monte Carlo simulations [1] at progressively increa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3bfbae6664f836b6d4c9de5132152191
https://doi.org/10.3390/entropy2021-09786
https://doi.org/10.3390/entropy2021-09786