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At least 307 records · Page 17

Chiral symmetry and scale invariance breaking in spin chains

The effects of the Dzyaloshinsky-Moriya interaction on finite size one-dimensional (1D) magnetic chains are investigated as a function of their length. The magnetic configuration the system adopts for varying boundary conditions are explored analytically, which leads to the appearance of chiral configurations that play a crucial role. The coercive and exchange bias fields show an unexpected chain length dependence, caused by the boundary conditions and by chiral symmetry breaking, which in turn leads to the breakdown of scale-invariance. Our treatment yields results in agreement with experimental evidence and ongoing research on phthalocyanine iron chains bonded to hydrogen.

36 MATERIALS SCIENCE↗

Evidence of short chains in liquid sulfur

High energy x-ray pair distribution function measurements show the average coordination number of the first shell in liquid sulfur is 1.86 ± 0.04 across the λ-transition, not precisely 2.0 as widely accepted. This indicates that upon melting, liquid sulfur does not comprise solely of S 8 rings but also possesses a significant number of short chains. Intensities of the pre-peak and first diffraction peak of the x-ray structure factor and third peak height of the pair distribution function all show deviations at the λ-transition temperature T λ , associated with the break-up of S 8 rings and the start of oligomer polymerization. A significant number of non-bonded or loosely bonded “interstitial atoms,” with an average coordination number of 0.20 ± 0.005, are also observed in the so-called “forbidden zone” between the first and second shells upon melting. The number of interstitial atoms is found to decrease to a minimum at the λ-transition, but the majority persist into the high temperature polymerized liquid. Furthermore, the existence of short chains and nearby interstitial atoms represent the two main factors required to initiate the S 8 -ring to chain transition, as proposed by recent molecular dynamics simulations.

Chemical bonding↗

A discretized representation for Monte Carlo simulation of deformed semiflexible chains

In this study, we present a novel orientation discretization approach based on the rhombic triacontahedron for Monte Carlo simulations of semiflexible polymer chains, aiming at enhancing structural analysis through rheo-small-angle scattering (rheo-SAS). Our approach provides a more accurate representation of the geometric features of semiflexible chains under deformation, surpassing the capabilities of traditional lattice structures. Validation against the Kratky–Porod chain system demonstrated superior consistency, underscoring its potential to significantly improve the precision of uncovering geometric details from rheo-SAS data. Further, this approach opens new avenues for investigating the conformations of semiflexible polymers and mechanically induced phase transitions in more complex polymer structures, offering deeper insights into their behavior under various conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Construction, characterization and crystal structure of a fluorescent single-chain Fv chimera

In vitro display technologies based on phage and yeast have a successful history of selecting single-chain variable fragment (scFv) antibodies against various targets. However, single-chain antibodies are often unstable and poorly expressed in Escherichia coli. Here, we explore the feasibility of converting scFv antibodies to an intrinsically fluorescent format by inserting the monomeric, stable fluorescent protein named thermal green, between the light- and heavy-chain variable regions. Our results show that the scTGP format maintains the affinity and specificity of the antibodies, improves expression levels, allows one-step fluorescent assay for detection of binding and is a suitable reagent for epitope binning. We also report the crystal structure of an scTGP construct that recognizes phosphorylated tyrosine on FcεR1 receptor of the allergy pathway.

59 BASIC BIOLOGICAL SCIENCES↗

Exact statistics of helical wormlike chains with twist-bend coupling

Here, we present a solution for the Green's function for the general case of a helical wormlike chain with twist-bend coupling and demonstrate the applicability of our solution for evaluating general structural and mechanical chain properties. We find that twist-bend coupling renormalizes the persistence length and the force-extension curves relative to wormlike chains. Analysis of intrinsically twisted polymers shows that incorporation of twist-bend coupling results in the oscillatory behavior in principal tangent correlations that are observed in some studies of synthetic polymers. The exact nature of our solution provides a framework to evaluate the role of twist-bend coupling on polymer properties, such as DNA bound to histones and motivates the reinterpretation of existing biopolymer experimental data.

Ghosh, Ashesh [University of California, Berkeley,↗

Unexpected magnetic phase in the weakly ordered spin- 1 2 chain cuprate Sr 2 CuO 3

The magnetic phase diagram of a spin-$\frac{1}{2}$ chain antiferromagnet Sr 2 CuO 3 is studied by an ultrasound phase-sensitive detection technique. The system is in the extreme proximity of the Luttinger-liquid quantum-critical point and we observe an unusually strong effect of magnetic field, which is very weak compared to the in-chain interaction, on the Néel ordering temperature. Inside the ordered phase, we detect an unexpected, field-induced continuous phase transition. The transition is accompanied by softening of magnetic excitation observed by electron-spin resonance, which in previous work [E. G. Sergeicheva et al., Phys. Rev. B 95, 020411(R) (2017)] was associated with a longitudinal (amplitude) mode of the order parameter. These results suggest a transition from a transverse collinear antiferromagnet to an amplitude-modulated spin-density-wave phase in a very weak magnetic field, which is unexpected for a system of weakly coupled Heisenberg spin-$\frac{1}{2}$ chains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Thermal control across a chain of electronic nanocavities

Here, we study a chain of alternating hot and cold electronic nanocavities—connected to one another via resonant-tunneling quantum dots—with the intent of achieving precise thermal control across the chain. This is accomplished by positioning the dots' energy levels such that a predetermined distribution of heat currents is realized across the chain in the steady state. The number of electrons in each cavity is conserved in the steady state which constrains the cavities' chemical potentials. We determine these chemical potentials analytically in the linear response regime where the energy differences between the dots' resonant levels and the neighboring chemical potentials are much smaller than the thermal energy. In this regime, the thermal control problem can be solved exactly, while, in the general case, thermal control can only be achieved in a relative sense, that is, when one only preassigns the ratios between different heat currents. We apply our results to two different cases: We first demonstrate that a “heat switch” can be easily realized with three coupled cavities, and then we show that our linear response results can provide accurate results in situations with a large number of cavities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Magnetic properties of a staggered S = 1 chain with an alternating single-ion anisotropy direction

Materials composed of spin-1 antiferromagnetic (AFM) chains are known to adopt complex ground states that are sensitive to the single-ion-anisotropy (SIA) energy ( D ), and intrachain ( J 0 ) and interchain ( J 1 , 2 ′ ) exchange energy scales. While theoretical and experimental studies have extended this model to include various other energy scales, the effect of the lack of a common SIA axis is not well explored. Here we investigate the magnetic properties of Ni ( pyrimidine ) ( H 2 O ) 2 ( NO 3 ) 2 , a chain compound where the tilting of Ni octahedra leads to a twofold alternation of the easy-axis directions along the chain. Muon-spin relaxation measurements indicate a transition to long-range order at T N = 2.3 K and the magnetic structure is initially determined to be antiferromagnetic and collinear using elastic neutron diffraction experiments. Inelastic neutron scattering measurements were used to find J 0 = 5.107 ( 7 ) K , D = 2.79 ( 1 ) K , J 1 ′ = 0.00 ( 5 ) K , J 2 ′ = 0.18 ( 3 ) K , and a rhombic anisotropy energy E = 0.19 ( 9 ) K . Mean-field modeling reveals that the ground state structure hosts spin canting of ϕ ≈ 6 . 5 ∘ , which is not detectable above the noise floor of the elastic neutron diffraction data. Monte Carlo simulation of the powder-averaged magnetization, M ( H ) , is then used to confirm these Hamiltonian parameters, while single-crystal M ( H ) simulations provide insight into features observed in the data. Published by the American Physical Society 2025

Vaidya, S. (ORCID:000000033975497X)↗

Properties of the 256 Db decay chain

Experiments were performed at Lawrence Berkeley National Laboratory's 88-Inch Cyclotron Facility to study the decays of neutron-deficient dubnium isotopes. These isotopes were produced in the 206 Pb( 51 V, xn) 255,256 Db reaction, and excitation functions were measured. This article reports on the observed properties of the 256 Db decay chain. The produced 256 Db nuclei were separated from unreacted-beam material and reaction byproducts with the Berkeley Gas-filled Separator (BGS) before being implanted into a double-sided silicon strip detector at the BGS focal plane. Decay properties of 256 Db and its daughters were then extracted from the analysis of correlations between implanted Db nuclei with α decay chains and spontaneous fission (SF) events. In total, 86 decay chains and 38 SF events were observed, giving increased statistics as compared to previous studies. In conclusion, improved decay data are presented for 256 Db and its daughter isotopes 252 Lr, 252 No, 248 Md, 248 Fm, 244 Es, and 244 Cf.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Enhancing quantum utility: Simulating large-scale quantum spin chains on superconducting quantum computers

We present the quantum simulation of the frustrated quantum spin- 1 2 antiferromagnetic Heisenberg spin chain with competing nearest-neighbor ( J 1 ) and next-nearest-neighbor ( J 2 ) exchange interactions in the real superconducting quantum computer with qubits ranging up to 100. In particular, we implement the Hamiltonian with the next-nearest neighbor exchange interaction in conjunction with the nearest-neighbor interaction on IBM's superconducting quantum computer and carry out the time evolution of the spin chain by employing the first-order Trotterization. Furthermore, our implementation of the second-order Trotterization for the isotropic Heisenberg spin chain, involving only nearest-neighbor exchange interaction, enables precise measurement of the expectation values of staggered magnetization observable across a range of up to 100 qubits. Notably, in both cases, our approach results in a constant circuit depth in each Trotter step, independent of the number of qubits. Our demonstration of the accurate measurement of expectation values for the large-scale quantum system using superconducting quantum computers designates the quantum utility of these devices for investigating various properties of many-body quantum systems. This will be a stepping stone to achieving the quantum advantage over classical ones in simulating quantum systems before the fault tolerance quantum era. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗

Glycosidic linkage, N -acetyl side-chain, and other structural properties of methyl 2-acetamido-2-deoxy-β- D -glucopyranosyl-(1→4)-β- D -mannopyranoside monohydrate and related compounds

The crystal structure of methyl 2-acetamido-2-deoxy-β-D-glycopyranosyl-(1→4)-β-D-mannopyranoside monohydrate, C 15 H 27 NO 11 ·H 2 O, was determined and its structural properties compared to those in a set of mono- and disaccharides bearing N -acetyl side-chains in βGlcNAc aldohexopyranosyl rings. Valence bond angles and torsion angles in these side chains are relatively uniform, but C—N (amide) and C—O (carbonyl) bond lengths depend on the state of hydrogen bonding to the carbonyl O atom and N—H hydrogen. Relative to N -acetyl side chains devoid of hydrogen bonding, those in which the carbonyl O atom serves as a hydrogen-bond acceptor display elongated C—O and shortened C—N bonds. This behavior is reproduced by density functional theory (DFT) calculations, indicating that the relative contributions of amide resonance forms to experimental C—N and C—O bond lengths depend on the solvation state, leading to expectations that activation barriers to amide cis – trans isomerization will depend on the polarity of the environment. DFT calculations also revealed useful predictive information on the dependencies of inter-residue hydrogen bonding and some bond angles in or proximal to β-(1→4) O -glycosidic linkages on linkage torsion angles φ and ψ. Hypersurfaces correlating φ and ψ with the linkage C—O—C bond angle and total energy are sufficiently similar to render the former a proxy of the latter.

Chemistry↗

Experimental Setup for Grid Control Device Software Updates in Supply Chain Cyber-Security

Supply chain cyberattacks that exploit insecure third-party software are a growing concern for the security of the electric power grid. These attacks seek to deploy malicious software in grid control devices during the fabrication, shipment, installation, and maintenance stages, or as part of routine software updates. Malicious software on grid control devices may inject bad data or execute bad commands, which can cause blackouts and damage power equipment. This paper describes an experimental setup to simulate the software update process of a commercial power relay as part of a hardware-in-the-loop simulation for grid supply chain cyber-security assessment. The laboratory setup was successfully utilized to study three supply chain cyber-security use cases.

Keller, Joseph↗

Elongated galactan side chains mediate cellulose–pectin interactions in engineered Arabidopsis secondary cell walls

SUMMARY The plant secondary cell wall is a thickened matrix of polysaccharides and lignin deposited at the cessation of growth in some cells. It forms the majority of carbon in lignocellulosic biomass, and it is an abundant and renewable source for forage, fiber, materials, fuels, and bioproducts. The complex structure and arrangement of the cell wall polymers mean that the carbon is difficult to access in an economical and sustainable way. One solution is to alter the cell wall polymer structure so that it is more suited to downstream processing. However, it remains difficult to predict what the effects of this engineering will be on the assembly, architecture, and properties of the cell wall. Here, we make use of Arabidopsis plants expressing a suite of genes to increase pectic galactan chain length in the secondary cell wall. Using multi‐dimensional solid‐state nuclear magnetic resonance, we show that increasing galactan chain length enhances pectin–cellulose spatial contacts and increases cellulose crystallinity. We also found that the increased galactan content leads to fewer spatial contacts of cellulose with xyloglucan and the backbone of pectin. Hence, we propose that the elongated galactan side chains compete with xyloglucan and the pectic backbone for cellulose interactions. Due to the galactan topology, this may result in comparatively weak interactions and disrupt the cell wall architecture. Therefore, introduction of this strategy into trees or other bioenergy crops would benefit from cell‐specific expression strategies to avoid negative effects on plant growth.

59 BASIC BIOLOGICAL SCIENCES↗

Circularity in polydiketoenamine thermoplastics via control over reactive chain conformation

Controlling the reactivity of bonds along polymer chains enables both functionalization and deconstruction with relevance to chemical recycling and circularity. Because the substrate is a macromolecule, however, understanding the effects of chain conformation on the reactivity of polymer bonds emerges as important yet underexplored. Here, we show how oxy-functionalization of chemically recyclable condensation polymers affects acidolysis to monomers through control over distortion and interaction energies in the rate-limiting transition states. Oxy-functionalization of polydiketoenamines at specific sites on either the amine or triketone monomer segments increased acidolysis rates by more than three orders of magnitude, opening the door to efficient deconstruction of linear chain architectures. These insights substantially broaden the scope of applications for polydiketoenamines in a circular manufacturing economy, including chemically recyclable adhesives for a diverse range of surfaces.

Science & Technology - Other Topics↗

Food And Agriculture Supply Chain Model

This model is part of an LDRD effort to investigate the connection of food and agriculture supply chain and the critical infrastructure. The model was built for a small number of farmers, shippers, processing companies and retailers as proof of concept to illustrate supply chain impacts. In this model, the emphasis is on understanding the climate change impacts on the food supply chain. The model uses agent-based modeling method in combination with machine learning. It also connects logistic simulation with economic principles such as price change caused by supply and demand, and consumer substitution effect based on price comparisons of two substitutable commodities.

Nguyen, Thuy↗

NeuralRW-Loihi: Spiking Discrete Time Markov Chain Simulator for Intel Loihi v

SAND2024-01302O NeuralRW-Loihi: Spiking Discrete Time Markov Chain Simulator for Intel Loihi is a neuromorphic script that generates a random walk simulation of a discrete-time Markov Chain for the Loihi neuromorphic hardware. The code was used to produce the paper "Neuromorphic scaling advantages for energy-efficient random walk computations" by Smith et al., 2021. It was published in Nature Electronics. The software provides code for implementing the discrete time Markov chain random walks on Intel's Loihi Neuromorphic platform. In addition, it provides an example problem through a mini app.

Aimone, James↗

Thermal chains and entrainment in cumulus updrafts, Part 2: Analysis of idealized simulations

Research has suggested that the structure of deep convection often consists of a series of rising thermals, or “thermal chain”, which contrasts with existing conceptual models that are used to construct cumulus parameterizations. In this work, simplified theoretical expressions for updraft properties obtained in Part 1 of this study are used to develop a hypothesis explaining why this structure occurs. In this hypothesis, cumulus updraft structure is strongly influenced by organized entrainment below the updraft’s vertical velocity maximum. In a dry environment, this enhanced entrainment can locally reduce condensation rates and increase evaporation, thus eroding buoyancy. For moderate-to-large initial cloud radius R, this breaks up the updraft into a succession of discrete pulses of rising motion (i.e., a thermal chain). For small R, this leads to the structure of a single, isolated rising thermal. In contrast, moist environments are hypothesized to favor plume-like updrafts for moderate-to-large R. In a series of axisymmetric numerical cloud simulations, R and environmental relative humidity (RH) are systematically varied to test this hypothesis. Vertical profiles of fractional entrainment rate, passive tracer concentration, buoyancy, and vertical velocity from these runs agree well with vertical profiles calculated from the theoretical expressions in Part 1. Analysis of the simulations supports the hypothesized dependency of updraft structure on R and RH, that is, whether it consists of an isolated thermal, a thermal chain, or a plume, and the role of organized entrainment in driving this dependency. Additional 3-dimensional (3-D) turbulent cloud simulations are analyzed, and the behavior of these 3-D runs is qualitatively consistent with the theoretical expressions and axisymmetric simulations.

54 ENVIRONMENTAL SCIENCES↗

Chicago Pile-1 paved the way for nuclear science and a lab in Los Alamos First self-sustaining nuclear chain reaction was nearly 80 years ago

On a bitter-cold winter day, 43 scientists gathered at an abandoned squash court at the University of Chicago where they would ultimately enable a secret lab in Los Alamos to change the world just years later. It was December 2, 1942. The group, led by Italian physicist and Nobel laureate Enrico Fermi, stacked graphite bricks, piling 57 layers that totaled more than 770,000 pounds. Later named Chicago Pile-1, their goal was to create the world’s first self-sustaining, controlled nuclear chain reaction. Inside the approximately 20-feet-tall pile were smaller blocks of uranium and control rods that, when removed, would cause the reaction to go critical – meaning create a nuclear chain reaction. It was roughly $1 million worth of materials, equivalent to nearly $16 million today, and a concept that a nuclear chain reaction would allow the weaponization of the atom. “Its success would be the crucial proof needed to know it would be possible to create an atomic bomb,” said LANL Historian Roger Meade (C-NR). “This was the precursor to the Lab we have today, nearly 80 years later.”

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗