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First-Principles Modeling of Sodium Ion and Water Intercalation into Titanium Disulfide Interlayers for Water Desalination
Recent experiments revealed the possibility of using titanium disulfide (TiS 2 ) as the cathode material in capacitive deionization (CDI) devices for water desalination. Although it performed stably up to 70 cycles with a salt removal capacity of 14 mg/g (corresponding to a sodium ion removal capacity of 35.8 mg/g) at high molar concentration (600 mM NaCl), the maximum capacity of TiS 2 as a CDI electrode was much lower (~70 mAh/g) than as a supercapacitor (239 mAh/g). Understanding why the ion capacities of these two configurations of the same material differ will entail elucidating detailed charge/discharge mechanisms at the atomic scale. Here, we present density functional theory simulations of sodium intercalation into TiS 2 interlayers in order to gain such understanding. We systematically investigated TiS 2 stacking patterns and ion intercalation sites, energetics of the intercalated compounds, and phase transformation during sodium intercalation. The calculated structural evolution and capacitance–voltage curve agree quite well with previous measurements. We conclude that the different maximum capacities of TiS 2 measured in aqueous and dry environments originate from weaker interlayer interactions with respect to shear strain after ~33% intercalation of Na + –H 2 O pairs, which is detrimental to the mechanical stability of TiS 2 . In conclusion, this study sheds light on the underlying mechanisms of ion intercalation into layered materials and contributes to understanding requirements for future design and optimization of CDI electrode materials for water desalination.
High Activity of Au/K/TiO 2 (110) for CO Oxidation: Alkali-Metal-Enhanced Dispersion of Au and Bonding of CO
In this paper, images from scanning tunneling microscopy show high mobility for potassium (K) on an oxidized TiO 2 (110) surface. At low coverages, the alkali metal occupies mainly terrace sites of the o-TiO 2 (110) system. The results of X-ray photoelectron spectroscopy indicate that K is fully ionized. The electron transferred from K to the titania affects the reactivity of this oxide, favoring the dispersion of Au particles on the terraces of the o-TiO 2 (110) surface. When small coverages of K and Au are present on the o-TiO 2 (110) system, only a few K–Au pairs are formed and the alkali metal affects Au chemisorption mainly through the oxide interactions. Addition of K to Au/o-TiO 2 (110) enhances the reactivity of the system, opening new reaction paths for the adsorption and oxidation of carbon monoxide. CO can undergo disproportionation (2CO → C ads + CO 2,ads ) on K/o-TiO 2 (110) and Au/K/o-TiO 2 (110) surfaces. The Au–KO x interface binds CO much better than plain Au–TiO 2 , increasing the surface coverage of CO and facilitating its oxidation. Kinetic tests show that K promotes CO oxidation on Au/TiO 2 . Finally, turnover frequencies of 2.1 and 10.8 molecules (Au site) -1 s –1 were calculated for oxidation of CO on Au/o-TiO 2 (110) and Au/K/o-TiO 2 (110) catalysts, respectively.
Quaternary structure independent folding of voltage-gated ion channel pore domain subunits
Every voltage-gated ion channel (VGIC) has a pore domain (PD) made from four subunits, each comprising an antiparallel transmembrane helix pair bridged by a loop. The extent to which PD subunit structure requires quaternary interactions is unclear. In this report we present crystal structures of a set of bacterial voltage-gated sodium channel (BacNa V ) 'pore only' proteins that reveal a surprising collection of non-canonical quaternary arrangements in which the PD tertiary structure is maintained. This context-independent structural robustness, supported by molecular dynamics simulations, indicates that VGIC-PD tertiary structure is independent of quaternary interactions. This fold occurs throughout the VGIC superfamily and in diverse transmembrane and soluble proteins. Strikingly, characterization of PD subunit-binding Fabs indicates that non-canonical quaternary PD conformations can occur in full-length VGICs. Together, our data demonstrate that the VGIC-PD is an autonomously folded unit. This property has implications for VGIC biogenesis, understanding functional states, de novo channel design, and VGIC structural origins.
Tetraquark Production by Intrinsic Charm
A number of new four-quark states containing from one to four c or ̅c quarks have been observed recently. Many of these new states have been discovered at the LHC. The production of these states via intrinsic charm in the proton is investigated. The tetraquark masses obtained in this approach, agree well with the measured masses. These calculations can provide some insight into the nature of the tetraquark candidates, whether as a bound meson pair or as a looser configuration of four individual partons which can influence their interactions in nuclear medium, such as in heavy-ion collisions. The kinematic distributions of these states as a function of y and pT are also studied. The possible cross sections for these states are also considered.
Polaronic behavior in a weak-coupling superconductor
We report the nature of superconductivity in the dilute semiconductor SrTiO 3 has remained an open question for more than 50 y. The extremely low carrier densities (10 18 –10 20 cm -3 ) at which superconductivity occurs suggest an unconventional origin of superconductivity outside of the adiabatic limit on which the Bardeen–Cooper–Schrieffer (BCS) and Migdal–Eliashberg (ME) theories are based. We take advantage of a newly developed method for engineering band alignments at oxide interfaces and access the electronic structure of Nb-doped SrTiO 3 , using high-resolution tunneling spectroscopy. We observe strong coupling to the highest-energy longitudinal optic (LO) phonon branch and estimate the doping evolution of the dimensionless electron–phonon interaction strength (λ). Upon cooling below the superconducting transition temperature (T c ), we observe a single superconducting gap corresponding to the weak-coupling limit of BCS theory, indicating an order of magnitude smaller coupling (λ BCS ≈0.1). These results suggest that despite the strong normal state interaction with electrons, the highest LO phonon does not provide a dominant contribution to pairing. Finally, they further demonstrate that SrTiO 3 is an ideal system to probe superconductivity over a wide range of carrier density, adiabatic parameter, and electron–phonon coupling strength.
Search for creation of electrons in lab
Here, we examine the physics motivations to search for lepton number violations in the laboratory, in particular by studying the important nuclear transition called neutrinoless double beta decay, which consists in the creation of a pair of electrons. We address some major shortcomings of the Standard Model of electroweak interactions, arguing that most of them can be solved simply within extended models with Majorana neutrinos. At the same time, we discuss the difficulties of obtaining precise predictions for the neutrinoless double beta decay rate and strengthen the case of probing Majorana neutrino masses of about 10 meV.
Simulations of prompt many-body ionization in a frozen Rydberg gas
The results of a theoretical investigation of prompt many-body ionization are reported. Our calculations address an experiment that reported ionization in Rydberg gases for densities two orders of magnitude less than expected from ionization between pairs of atoms. The authors argued that the results were due to the simultaneous interaction between many atoms. Here, we performed classical calculations for many interacting Rydberg atoms with the ions fixed in space and have found that the many-atom interaction does allow ionization at lower densities than estimates from two-atom interactions. However, we found that the density fluctuations in a gas play a larger role. These two effects are an order of magnitude too small to account for the experimental results suggesting at least one other mechanism strongly affects ionization.
The N–terminal zinc finger of CELLULOSE SYNTHASE6 is critical in defining its functional properties by determining the level of homodimerization in Arabidopsis
Primary cell wall cellulose is synthesized by the cellulose synthase complex (CSC) containing CELLULOSE SYNTHASE1 (CESA1), CESA3 and one of four CESA6–like proteins in Arabidopsis. It has been proposed that the CESA6–like proteins occupy the same position in the CSC, but their underlying selection mechanism remains unclear. We produced a chimeric CESA5 by replacing its N–terminal zinc finger with its CESA6 counterpart to investigate the consequences for its homodimerization, a crucial step in forming higher–order structures during assembly of the CSC. We found that the mutant phenotypes of prc1–1, a cesa6 null mutant, were rescued by the chimeric CESA5, and became comparable to the wild type (WT) and prc1–1 complemented by WT CESA6 in regard to plant growth, cellulose content, cellulose microfibril organization, CSC dynamics and subcellular localization. Bimolecular fluorescence complementation assays were employed to evaluate pairwise interactions between the N–terminal regions of CESA1, CESA3, CESA5, CESA6 and the chimeric CESA5. We verified that the chimeric CESA5 explicitly interacted with all the other CESA partners, comparable to CESA6, whereas interaction between CESA5 with itself was significantly weaker than that of all other CESA pairs. Furthermore, our findings suggest that the homodimerization of CESA6 through its N–terminal zinc finger is critical in defining its functional properties, and possibly determines its intrinsic roles in facilitating higher–order structures in CSCs.
Microbial vitamin biosynthesis links gut microbiota dynamics to chemotherapy toxicity
ABSTRACT Dose-limiting toxicities pose a major barrier to cancer treatment. While preclinical studies show that the gut microbiota influences and is influenced by anticancer drugs, data from patients paired with careful side effect monitoring remains limited. Here, we investigate capecitabine (CAP)-microbiome interactions through longitudinal metagenomic sequencing of stool from 56 advanced colorectal cancer patients. CAP significantly altered the gut microbiome, enriching for menaquinol (vitamin K2) biosynthesis genes. Transposon library screens, targeted gene deletions, and media supplementation revealed that menaquinol biosynthesis protectsEscherichia colifrom drug toxicity. Stool menaquinol gene and metabolite levels were associated with decreased peripheral sensory neuropathy. Machine learning models trained in this cohort predicted toxicities in an independent cohort. Taken together, these results suggest treatment-associated increases in microbial vitamin biosynthesis serve a chemoprotective role for bacterial and host cells. Further, our findings provide a foundation for in-depth mechanistic dissection, human intervention studies, and extension to other cancer treatments. IMPORTANCE Side effects are common during the treatment of cancer. The trillions of microbes found within the human gut are sensitive to anticancer drugs, but the effects of treatment-induced shifts in gut microbes for side effects remain poorly understood. We profiled gut microbes in colorectal cancer patients treated with capecitabine and carefully monitored side effects. We observed a marked expansion in genes for producing vitamin K2 (menaquinone). Vitamin K2 rescued gut bacterial growth and was associated with decreased side effects in patients. We then used information about gut microbes to develop a predictive model of drug toxicity that was validated in an independent cohort. These results suggest that treatment-associated increases in bacterial vitamin production protect both bacteria and host cells from drug toxicity, providing new opportunities for intervention and motivating the need to better understand how dietary intake and bacterial production of micronutrients like vitamin K2 influence cancer treatment outcomes.
Duke FACE -- Forest-Atmosphere Carbon Transfer and Storage (FACTS I)
The Duke FACE experiment increases atmospheric [CO 2 ] to a height of 25 m in four 30-m diameter plots, each containing ~100 canopy trees and many sub-canopy individuals. The experiment was initiated in 1994 with CO 2 fumigation of the prototype plot, and reached full CO 2 -fumigation capacity in 1996 when three additional FACE plots came on line. All elevated plots enriched the atmospheric CO 2 concentration by 200 ppmv relative to paired, ambient-CO 2 plots. Formalizing the analysis of CO 2 x N interactions, in March of 2005 each of the six FACE plots established in 1996 was trenched in half, and one half plot fertilized with nitrogen (N) at a rate of 11 g m -2 yr -1 , following the approach established in 1998 in the prototype and its reference plot. The δ 13 C of the fumigated plots’ atmosphere was -42.6‰, and while the 15 N of the fertilizer did not affect the δ 15 N of tissues directly it greatly reduced the effect of a 15 N tracer study on tissue δ 15 N. The CO 2 enrichment was completed in early November, 2010. Prior to termination of fumigation, 1-8 branches from 4-5 Pinus taeda individuals in each half plot were harvested, as well as most Juniperus occidentalis and broadleaved individuals <2 cm in diameter (1.4 m aboveground), including vine and herbaceous individuals. Following the termination, all individuals <8 cm in diameter, followed by all remaining individuals were harvested in half of each plot (a quarter in each CO 2 X N treatment). In all, 189 m 3 of dry material and 826 m 3 of wet material, or a total of 1014 m 3 of material is stored in various suited settings. The project quantified the effect of CO 2 X N on carbon uptake, allocation to various pools, accumulation of carbon in these pools, the release of carbon to the atmosphere, and factors controlling these processes. The project also assessed the effect of CO 2 X N on the components of the water budget, and related processes, as well as on the amount and diversity of understory vegetation.
Shear layer structure of a low speed jet
A series of measurements of near field pressures and turbulent velocity fluctuations were made in a low speed jet with a Reynolds number near 50,000 in order to investigate more quantitatively the character and behavior of the large scale structures and their interactions with each other. The near field measurements were modelled according to the vortex pairing hypothesis to deduce the distribution of pairings along the jet axis and the variances about the mean locations. The hodograph plane description of turbulence was explored in some detail, and a complex correlation quantity was synthesized which has useful properties for turbulence in the presence of mean shear.
Interplanetary flow systems associated with cosmic ray modulation in 1977 - 1980
The hydromagnetic flow configurations associated with cosmic ray modulation in 1977 to 1980 were determined using solar wind plasma and magnetic field data from Voyagers 1 and 2 and Helios 1. The modulation was related to two types of large scale systems of flows: one containing a number of transients such as shocks, post shock flows and magnetic clouds; the other consisting primarily of a series of quasi-stationary flows following interaction regions containing a stream interface and often bounded by a forward reverse shock pair. Each of the three major episodes of cosmic ray modulation was characterized by the passage of the system of transient flows. Plateaus in the cosmic ray intensity time profile were associated with the passage of systems of corotating streams.
Collisions between quasi-parallel shocks
The collision between pairs of quasi-parallel shocks is examined using hybrid numerical simulations. In the interaction, the two shocks are transmitted through each other leaving behind a hot plasma with a population of particles with energies in excess of 40 E0, where E0 is the kinetic energy of particles in the shock frame prior to the collision. The energization is more efficient for quasi-parallel shocks than parallel shocks. Collisions between shocks of equal strengths are more efficient than those that are unequal. The results are of importance for phenomena during the impulsive phase of solar flares, in the distant solar wind and at planetary bow shocks.
Frustration Properties of the 1D Ising Model
We analyze frustration properties of the Ising model for a 1D monatomic equidistant lattice in an external uniform magnetic field considering exchange interactions of atomic spins at the sites of the first (nearest) and second neighbors. Exact analytic expressions for thermodynamic and magnetic characteristics of the system, as well as for the Fourier transform of the pair spin–spin correlation function and magnetic diffused scattering wavevectors, were obtained by the method of the Kramers–Wannier transfer matrix considering the exchange interaction between spins at the nearest-neighbor sites in an external magnetic field, as well as the exchange interaction between spins at the second-neighbor sites in zero magnetic field. The criteria for the emergence of magnetic frustration in the presence of competition not only between exchange-interaction energies, but also between these energies and the external magnetic field energy are formulated. The frustration points and the values of frustration magnetic fields depending on the magnitudes and signs of the exchange interaction are determined. The distinguishing features of this model in the frustration regime and its vicinity are analyzed. The set of characteristic features inherent in observables for systems with magnetic frustrations is considered and analyzed. It is shown that the inclusion of competing exchange interactions at the first- and second-neighbor sites makes it possible to describe the behavior of the magnetic diffused scattering wavevector for commensurate, incommensurate, and lock-in structures.
A SELF-CONSISTENT EXPLANATION OF TeV EMISSIONS FROM HESS J1640-465 AND HESS J1641-463
The bright TeV source HESS J1640-465 is positionally coincident with the young supernova remnant (SNR) G338.3-0.0, and the nearby HESS J1641-463 with TeV gamma-ray emission seems to be closely associated with it. Based on the nonlinear diffusion shock acceleration model, we explore the emission from these two TeV sources, the particle diffusion is assumed to be different inside and outside the absorbing boundary of the particles accelerated in the SNR shock. The results indicate that (1) the GeV–TeV emission from the region of the HESS J1640-465 is produced as a result of the particle acceleration inside the SNR G338.3-0.0 and (2) the runaway cosmic-ray particles outside the SNR are interacting with the nearby dense molecular cloud (MC) at the region of the HESS J1641-463, corresponding π{sup 0} decay gamma-ray in proton–proton collision contribute to the TeV emission from the HESS J1641-463. Also, we investigate the possible X-ray emission in MC from the synchrotron procedure by secondary e{sup ±} produced through escaped protons interaction with the MC.
Site-specific photo-crosslinking in a double crossover DNA tile facilitated by squaraine dye aggregates: advancing thermally stable and uniform DNA nanostructures
We investigated the role of dichloro-squaraine (SQ) dye aggregates in facilitating thymine–thymine interstrand photo-crosslinking within double crossover (DX) tiles, to develop thermally stable and structurally uniform two-dimensional (2D) DNA-based nanostructures. By strategically incorporating SQ modified thymine pairs, we enabled site-selective [2 + 2] photocycloaddition under 310 nm UV light. Strong dye–dye interactions, particularly through the formation of aggregates, facilitated covalent bond formation between proximal thymines. To evaluate the impact of dye aggregation on crosslinking efficiency, ten DX tile variants with varying SQ-modified thymine positions were tested. Our results demonstrated that SQ dye aggregates significantly enhanced crosslinking, driven by precise SQ-modified thymine dimer placement within the DNA tiles. Analytical techniques, including denaturing PAGE and UV-visible spectroscopy, validated successful crosslinking in DNA tiles with multiple SQ-modified thymine pairs. This non-phototoxic method offers a potential route for creating thermally stable, homogeneous higher-order DNA–dye assemblies with potential applications in photoactive and exciton-based fields such as optoelectronics, nanoscale computing, and quantum computing. Furthermore, the insights from this study establish a foundation for further exploration of advanced DNA–dye systems, enabling the design of next-generation DNA nanostructures with enhanced functional properties.
Triplet Resonating Valence Bond State and Superconductivity in Hund’s Metals
A central idea in strongly correlated systems is that doping a Mott insulator leads to a superconductor by transforming the resonating valence bonds (RVBs) into spin-singlet Cooper pairs. Here, we argue that a spin-triplet RVB (tRVB) state, driven by spatially, or orbitally anisotropic ferromagnetic interactions can provide the parent state for triplet superconductivity. We apply this idea to the iron-based superconductors, arguing that strong on site Hund’s interactions develop intra-atomic tRVBs between the $t_{2_g}$ orbitals. On doping, the presence of two iron atoms per unit cell allows these interorbital triplets to coherently delocalize onto the Fermi surface, forming a fully gapped triplet superconductor. In this work, this mechanism gives rise to a unique staggered structure of on site pair correlations, detectable as an alternating π phase shift in a scanning Josephson tunneling microscope.