Representation Surfaces

Laso, Manuel; Jimeno, Nieves

doi:10.1007/978-3-030-40870-1_4

Cited by 1 publication

(1 citation statement)

References 5 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The CCE norm descriptor gauges the crystallinity of an atomic or particulate system in two (2D) or three (3D) dimensions by comparing the local environment around each site with a set of ideal reference crystals under the main concept that each ideal crystal is uniquely identified by a set of symmetry operations [ 137 , 138 , 139 , 140 ]. Therefore, for every site i of a system, the CCE norm descriptor identifies the nearest neighbors and quantifies the orientational and radial deviations of the “real” local environment with respect to the “ideal” environment of each reference crystal.…”

Section: Model and Methodsmentioning

confidence: 99%

Local and Global Order in Dense Packings of Semi-Flexible Polymers of Hard Spheres

et al. 2023

View full text Add to dashboard Cite

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 potential for the bending angle, whose intensity dictates the rigidity of the polymer backbone as a function of the bending constant and equilibrium angle. The studied angles range between acute and obtuse ones, reaching the limit of rod-like polymers. We analyze how the packing density and chain stiffness affect the chains’ ability to self-organize at the local and global levels. The former corresponds to crystallinity, as quantified by the Characteristic Crystallographic Element (CCE) norm descriptor, while the latter is computed through the scalar orientational order parameter. In all cases, we identify the critical volume fraction for the phase transition and gauge the established crystal morphologies, developing a complete phase diagram as a function of packing density and equilibrium bending angle. A plethora of structures are obtained, ranging between random hexagonal closed packed morphologies of mixed character and almost perfect face centered cubic (FCC) and hexagonal close-packed (HCP) crystals at the level of monomers, and nematic mesophases, with prolate and oblate mesogens at the level of chains. For rod-like chains, a delay is observed between the establishment of the long-range nematic order and crystallization as a function of the packing density, while for right-angle chains, both transitions are synchronized. A comparison is also provided against the analogous packings of monomeric and fully flexible chains of hard spheres.

show abstract