We study the relationship between topological defect formation and ground-state 2D packings in a model of repulsions in external confining potentials. Specifically we consider screened 2D Coulombic repulsions, which conveniently parameterizes the effects of interaction range, but also serves as simple physical model of confined, parallel arrays of polyelectrolyte filaments or vortices in type II superconductors. The countervailing tendencies of repulsions and confinement to, respectively, spread and concentrate particle density leads to an energetic preference for nonuniform densities in the clusters. Ground states in such systems have previously been modeled as conformal crystals, which are composed of locally equitriangular packings whose local areal densities exhibit long-range gradients. Here we assess two theoretical models that connect the preference for nonuniform density to the formation of disclination defects, one of which assumes a continuum distributions of defects, while the second considers the quantized and localized nature of disclinations in hexagonal conformal crystals. Comparing both theoretical descriptions to numerical simulations of discrete particles clusters, we study the influence of interaction range and confining potential on the topological charge, number, and distribution of defects in ground states. We show that treating disclinations as continuously distributable well captures the number of topological defects in the ground state in the regime of long-range interactions, while as interactions become shorter range, it dramatically overpredicts the growth in total defect charge. Detailed analysis of the discretized defect theory suggests that that failure of the continuous defect theory in this limit can be attributed to the asymmetry in the preferred placement of positive vs negative disclinations in the conformal crystal ground states, as well as a strongly asymmetric dependence of self-energy of disclinations on sign of topological charge.
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http://dx.doi.org/10.1103/PhysRevE.104.034614 | DOI Listing |
Sci Adv
March 2025
The RNA Institute, University at Albany, State University of New York, Albany, NY 12222, USA.
DNA nanostructures are typically assembled by thermal annealing in buffers containing magnesium. We demonstrate the assembly of DNA nanostructures at constant temperatures ranging from 4° to 50°C in solutions containing different counterions. The choice of counterions and the assembly temperature influence the isothermal assembly of several DNA motifs and designed three-dimensional DNA crystals.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
March 2025
Department of PG Studies and Research in Physics Albert Einstein Block UCS Tumkur University, Tumkur Karnataka-572103 India.
The title compound, CHNO, was synthesized by S2 reaction of bromo-methyl coumarin with 4,4-di-methyl-piperidine-2,6-dione. The mol-ecule crystalizes in the monoclinic system with space group 2/. The coumarin unit is almost planar with a dihedral angle between the aromatic rings of 0.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
March 2025
Department of PG Studies and Research in Physics Albert Einstein Block UCS Tumkur University, Tumkur Karnataka-572103 India.
In the mol-ecular title compound, CHBrO, the dihedral angles between the aromatic bromo-benzene ring and the immediate neighbors (first and second aromatic ring of the biphenyl moiety) are 56.57 (2) and 50.91 (4)°.
View Article and Find Full Text PDFExploring the effects of electron donor (D) and acceptor (A) functional groups in tuning the condensed state properties has been a challenging yet efficient approach to reveal promising materials for cutting-edge applications. Herein, a series of boron-nitrogen (BN) incorporated organic congeners (NBNMe2, NBOMe, NBF, NBCl, NBBr, NBCN, NBPy) appended with functional groups having various degrees of D/A characteristics were developed and their potential in controlling supramolecular assembly and condensed state luminescence features (>90 nm redshift in ) was explored. Despite the minor structural engineering in BN-based small molecules, they effectively modulated conformational orientation and molecular packing, leading to the directed growth of distinct and highly ordered self-assembly patterns, , nanosheets, nanospheres, nanowires, and nanorods.
View Article and Find Full Text PDFInorg Chem
March 2025
Institute for Integrated Cell-Material Sciences, Institute for Advanced Study, Kyoto University, Yoshida-Honmachi, Sakyo-ku, Kyoto 606-8501, Japan.
We characterized the structural changes and dynamics during the melting of a one-dimensional coordination polymer Cu(TFSI)(bpp) (TFSI: (bis(trifluoromethylsulfonyl)imide), bpp: 1,3-bis(4-pyridyl)propane) in detail using molecular dynamics simulations. By monitoring bond dissociation and conformation switching events that occur during heating, we elucidated the key structural changes that trigger melting. Our simulations provide comprehensive insights into the microscopic structural changes that accompany the macroscale melting phenomenon in Cu(TFSI)(bpp) and related coordination polymers.
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