Representation Surfaces for Physical Properties of Materials

Laso, Manuel; Jimeno, Nieves

doi:10.1007/978-3-030-40870-1

Cited by 4 publications

(1 citation statement)

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“…The local environment around each monomer is gauged through the characteristic crystallographic element (CCE) norm using a set of reference crystals in three (3D) and two (2D) dimensions. The CCE descriptor , utilizes point symmetry elements and corresponding actions, which constitute a unique and thus distinguishing set of crystallographic operations for a given crystal, − to quantify the similarity of the local environment with respect to this crystal. Through the CCE operations, the local “real” environment is mapped onto the “ideal” coordinates of the reference crystal.…”

Section: Methodsmentioning

confidence: 99%

Crystallization of Flexible Chains of Tangent Hard Spheres under Full Confinement

et al. 2022

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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 the presence of flat, parallel, and impenetrable walls in all dimensions. We analyze crystallization as the summation of two contributions: one that occurs in the bulk volume of the system (bulk crystallization), and one on the wall surfaces (surface crystallization). Depending on volume fraction initially amorphous (disordered) hard-sphere chain packings transit to the stable crystal phase. The established ordered morphologies consist primarily of hexagonal close-packed (HCP) crystals in the bulk volume and of triangular (TRI) crystals on the surface. As in the case of athermal packings in the bulk (without confinement), a structural competition is observed between the 5-fold local symmetry and the formation of close-packed crystallites. Effectively, the full confinement inside a cube favors the growth of the HCP crystal, as the FCC one is quite incompatible with the imposed spatial constraints. Consequently, we observe the formation of noncompact ordered motifs which grow from the surface to the inner volume of the simulation cell. We further compare the 2D and 3D crystals formed by monomeric hard spheres under the same simulation conditions. Significant differences are observed at low densities that tend to diminish as concentration increases.

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Section: Methodsmentioning

confidence: 99%

Crystallization of Flexible Chains of Tangent Hard Spheres under Full Confinement

et al. 2022

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Identification of Local Structure in 2-D and 3-D Atomic Systems through Crystallographic Analysis

et al. 2020

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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 crystals and local symmetries. Based on the identification of point group symmetry elements, the CCE descriptor is able to gauge local structure with high precision and finely distinguish between competing morphologies. As test cases we use computer-generated monomeric and polymer systems of spherical particles interacting with the hard-sphere and square-well attractive potentials. We demonstrate that the CCE norm is able to detect and differentiate, between others, among: hexagonal close packed (HCP), face centered cubic (FCC), hexagonal (HEX) and body centered cubic (BCC) crystals as well as non-crystallographic fivefold (FIV) local symmetry in bulk 3-D systems; triangular (TRI), square (SQU) and honeycomb (HON) crystals, as well as pentagonal (PEN) local symmetry in thin films of one-layer thickness (2-D systems). The descriptor is general and can be applied to identify the symmetry elements of any point group for arbitrary atomic or particulate system in two or three dimensions, in the bulk or under confinement.

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Simu-D: A Simulator-Descriptor Suite for Polymer-Based Systems under Extreme Conditions

Herranz

Martínez-Fernández

Ramos

et al. 2021

IJMS

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We present Simu-D, a software suite for the simulation and successive identification of local structures of atomistic systems, based on polymers, under extreme conditions, in the bulk, on surfaces, and at interfaces. The protocol is built around various types of Monte Carlo algorithms, which include localized, chain-connectivity-altering, identity-exchange, and cluster-based moves. The approach focuses on alleviating one of the main disadvantages of Monte Carlo algorithms, which is the general applicability under a wide range of conditions. Present applications include polymer-based nanocomposites with nanofillers in the form of cylinders and spheres of varied concentration and size, extremely confined and maximally packed assemblies in two and three dimensions, and terminally grafted macromolecules. The main simulator is accompanied by a descriptor that identifies the similarity of computer-generated configurations with respect to reference crystals in two or three dimensions. The Simu-D simulator-descriptor can be an especially useful tool in the modeling studies of the entropy- and energy-driven phase transition, adsorption, and self-organization of polymer-based systems under a variety of conditions.

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Representation Surfaces for Physical Properties of Materials

Cited by 4 publications

References 0 publications

Crystallization of Flexible Chains of Tangent Hard Spheres under Full Confinement

Crystallization of Flexible Chains of Tangent Hard Spheres under Full Confinement

Identification of Local Structure in 2-D and 3-D Atomic Systems through Crystallographic Analysis

Simu-D: A Simulator-Descriptor Suite for Polymer-Based Systems under Extreme Conditions

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