11 research outputs found
Design of two-dimensional particle assemblies using isotropic pair interactions with an attractive well
Using ground-state and relative-entropy based inverse design strategies,
isotropic interactions with an attractive well are determined to stabilize and
promote as- sembly of particles into two-dimensional square, honeycomb, and
kagome lattices. The design rules inferred from these results are discussed and
validated in the dis- covery of interactions that favor assembly of the highly
open truncated-square and truncated-hexagonal lattices.Comment: 11 pages, 5 figures and supplemental materia
Spontaneous chiral symmetry breaking in a random driven chemical system
© 2022, The Author(s).Living systems have evolved to efficiently consume available energy sources using an elaborate circuitry of chemical reactions which, puzzlingly, bear a strict restriction to asymmetric chiral configurations. While autocatalysis is known to promote such chiral symmetry breaking, whether a similar phenomenon may also be induced in a more general class of configurable chemical systems—via energy exploitation—is a sensible yet underappreciated possibility. This work examines this question within a model of randomly generated complex chemical networks. We show that chiral symmetry breaking may occur spontaneously and generically by harnessing energy sources from external environmental drives. Key to this transition are intrinsic fluctuations of achiral-to-chiral reactions and tight matching of system configurations to the environmental drives, which together amplify and sustain diverged enantiomer distributions. These asymmetric states emerge through steep energetic transitions from the corresponding symmetric states and sharply cluster as highly-dissipating states. The results thus demonstrate a generic mechanism in which energetic drives may give rise to homochirality in an otherwise totally symmetrical environment, and from an early-life perspective, might emerge as a competitive, energy-harvesting advantage.11Nsciescopu
Inverse design of multicomponent assemblies
Inverse design can be a useful strategy for discovering interactions that
drive particles to spontaneously self-assemble into a desired structure. Here,
we extend an inverse design methodology--relative entropy optimization--to
determine isotropic interactions that promote assembly of targeted
multicomponent phases, and we apply this extension to design interactions for a
variety of binary crystals ranging from compact triangular and square
architectures to highly open structures with dodecagonal and octadecagonal
motifs. We compare the resulting optimized (self and cross) interactions for
the binary assemblies to those obtained from optimization of analogous
single-component systems. This comparison reveals that self interactions act as
a `primer' to position particles at approximately correct coordination shell
distances, while cross interactions act as the `binder' that refines and locks
the system into the desired configuration. For simpler binary targets, it is
possible to successfully design self-assembling systems while restricting one
of these interaction types to be a hard-core-like. However, optimization of
both self and cross interaction types appears necessary to design for assembly
of more complex or open structures.Comment: 13 pages, 7 figures; Supplementary material available as an ancillary
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Contamination of staple crops by heavy metals in Sibaté, Colombia
Heavy metal contamination in water resources, soil, and food sources is an issue that compromises food safety in Sibaté, Colombia. In the present study concentration of heavy metals [HMs], such as Cu, As, Pb, Cr, Zn, Co, Cd and Ni, present in vegetables included in the typical Colombian diet were measured. The study was conducted as follows: samples of parsley, artichoke and carrots produced in a location near the Muña dam were collected, where the Bogotá River water is treated for use as a water resource. To determine food safety, national and international [HMs] established limits were compared with quantified [HMs] in samples of different vegetable parts and of the surrounding soil. Fresh samples were separated in their respective parts for cold acid digestion with HCl and HNO3 (1:1) for 15 days. Heavy metal mean ± standard error (SE) were as follows (mg/kg) As 2.36 ± 0.185, Cd 0.16 ± 0.009, Co 0.43 ± 0.019, Cr 12.1 ± 0.453, Cu 13.1 ± 1.68, Ni 0.00, Pb 7.07 ± 0.482 and Zn 3.976 ± 0.332. Cd, Cr, As, Co and Ni showed high transfer factor in Cynara scolymus. Moreover, high Pb, Cu and Zn transfer factor were present in Petroselinum crispum. Except for Daucus carota roots, there was a high metal transfer specifically in Petroselinum crispum leaves and other different plant parts, with high transfer factor for Cr, As, Co, Pb, Cu and Zn