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At least 1,585 records · Page 88

Metabolic interactions shape emergent biofilm structures in a conceptual model of gut mucosal bacterial communities

Abstract The gut microbiome plays a major role in human health; however, little is known about the structural arrangement of microbes and factors governing their distribution. In this work, we present an in silico agent-based model (ABM) to conceptually simulate the dynamics of gut mucosal bacterial communities. We explored how various types of metabolic interactions, including competition, neutralism, commensalism, and mutualism, affect community structure, through nutrient consumption and metabolite exchange. Results showed that, across scenarios with different initial species abundances, cross-feeding promotes species coexistence. Morphologically, competition and neutralism resulted in segregation, while mutualism and commensalism fostered high intermixing. In addition, cooperative relations resulted in community properties with little sensitivity to the selective uptake of metabolites produced by the host. Moreover, metabolic interactions strongly influenced colonization success following the invasion of newcomer species. These results provide important insights into the utility of ABM in deciphering complex microbiome patterns.

Biotechnology & Applied Microbiology↗

Rethinking the magnetic properties of lepidocrocite: A density functional theory and cluster expansion study

The iron oxyhydroxide lepidocrocite (g-FeOOH) is an abundant mineral critical to a number of chemical and technological applications. Of particular interest is the ground state and nite temperature magnetic order, and the subsequent impact this has upon crystal properties. The magnetic properties, investigated in this work are governed primarily through superexchange interactions, and have been calculated using density functional theory and cluster expansion methods. Quantication of these exchange terms has facilitated the determination of the ground state magneto-crystalline structure and subsequent calculation of its lattice constants, elastic moduli, cohesive enthalpy, and electronic density of states. Further, using a collinear magnetic conguration model, the magnetic heat capacity versus temperature has been studied and the Neel temperature obtained.

Pope, Daniel J.↗

Quantum Calculations on Plant Cell Wall Component Interactions

In this paper, density functional theory calculations were performed to assess the relative interaction energies of plant cell wall components: cellulose, xylan, lignin and pectin. Monomeric and tetramer linear molecules were allowed to interact in four different configurations for each pair of compounds. The M0 5 -2X exchange-correlation functional which implicitly accounts for short- and mid-range dispersion was compared against MP2 and RI-MP2 to assess the reliability of the former for modeling van der Waals forces between these PCW components. Solvation effects were examined by modeling the interactions in the gas phase, in explicit H 2 O, and in polarized continuum models (PCM) of solvation. PCMs were used to represent water, methanol, and chloroform. The results predict the relative ranges of each type of interaction and when specific configurations will be strongly preferred. Finally, structures and energies are useful as a basis for testing classical force fields and as guidance for coarse-grained models of PCWs.

59 BASIC BIOLOGICAL SCIENCES↗

Miniature Distillation Column for Producing LOX From Air

The figure shows components of a distillation column intended for use as part of a system that produces high-purity liquid oxygen (LOX) from air by distillation. (The column could be easily modified to produce high-purity liquid nitrogen.) Whereas typical industrial distillation columns for producing high-purity liquid oxygen and/or nitrogen are hundreds of feet tall, this distillation column is less than 3 ft (less than about 0.9 m) tall. This column was developed to trickle-charge a LOX-based emergency oxygen system (EOS) for a large commercial aircraft. A description of the industrial production of liquid oxygen and liquid nitrogen by distillation is prerequisite to a meaningful description of the present miniaturized distillation column. Typically, such industrial production takes place in a chemical processing plant in which large quantities of high-pressure air are expanded in a turboexpander to (1) recover a portion of the electrical power required to compress the air and (2) partially liquefy the air. The resulting two-phase flow of air is sent to the middle of a distillation column. The liquid phase is oxygen-rich, and its oxygen purity increases as it flows down the column. The vapor phase is nitrogen-rich and its nitrogen purity increases as it flows up the column. A heater or heat exchanger, commonly denoted a reboiler, is at the bottom of the column. The reboiler is so named because its role is to reboil some of the liquid oxygen collected at the bottom of the column to provide a flow of oxygen-rich vapor. As the oxygen-rich vapor flows up the column, it absorbs the nitrogen in the down-flowing liquid by mass transfer. Once the vapor leaves the lower portion of the column, it interacts with down-flowing nitrogen liquid that has been condensed in a heat exchanger, commonly denoted a condenser, at the top of the column. Liquid oxygen and liquid nitrogen products are obtained by draining some of the purified product at the bottom and top of the column, respectively. Because distillation is a mass-transfer process, the purity of the product(s) can be increased by increasing the effectiveness of the mass-transfer process (increasing the mass-transfer coefficient) and/or by increasing the available surface area for mass transfer through increased column height. The diameter of a distillation column is fixed by pressure-drop and mass-flow requirements. The approach taken in designing the present distillation column to be short yet capable of yielding a product of acceptably high purity was to pay careful attention to design details that affect mass-transfer processes.

Rozzi, Jay C.↗

The effects of outdoor air-side fouling on frost growth and heat transfer characteristics of a microchannel heat exchanger: An experimental study

Air source heat pumps have the potential to efficiently heat and cool buildings, but their effectiveness in many climates is limited by frost growth on the outdoor heat exchanger in heating mode. These heat exchanger coils are also subject to fouling from fibers and particulates outdoors. Frost and fouling have each independently been studied extensively, and newly available research on fouling provides a method to realistically foul the air-side of coils in the laboratory. The current paper uses this method to conduct the first laboratory study of the important interactions between fouling and frost growth for a heat pump outdoor coil. A microchannel heat exchanger is tested clean and fouled, with variations in fouling level, humidity, and initial face velocity of air. Air flow rate is allowed to vary with resistance, and a surprising result is that light fouling increases heat transfer and frost growth rates, even with a 3.5% reduction in initial airflow caused by the fouling. However, heavier fouling decreases both rates. When frost growth is normalized to heat transfer, it is found to be increased by fouling; i.e. the coil’s sensible heat ratio decreases.

42 ENGINEERING↗

Exchange-correlation contributions to thermodynamic properties of the homogeneous electron gas from a cumulant Green's function approach

Thermodynamic properties of the interacting homogeneous electron gas are calculated using a finite-temperature cumulant Green's function approach over a broad range of densities and temperatures up to the warm dense matter regime $T ~ T_F$, where $T_F$ is the Fermi degeneracy temperature. These properties can be separated into independent particle and exchange-correlation contributions, and our focus here is on the latter. In this work our approach is based on the Galitskii-Migdal-Koltun and electron number sum rules from the finite temperature many-body Green's function formalism, together with an extension of the cumulant Green's function to finite temperature. Previously this approach yielded exchange-correlation energies and potentials in good agreement with quantum Monte-Carlo calculations. Here the method is extended for various thermodynamic quantities including the chemical potential, total energy, Helmholtz free-energy, electronic equation of state, specific heat, and isothermal compressibility, which optionally include spin dependence. We find that the exchange-correlation contributions are weakly varying at low temperature but exhibit significant temperature dependence in the WDM regime, as well as a crossover from exchange- to correlation-dominated behavior. In contrast to the $T = 0^+$ limit, we also find that renormalization effects are largely but not completely suppressed at finite temperature. Comparisons with other approaches at various levels of approximation are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Field orientation dependent magnetic phases in the Weyl semimetal Co 3 ⁢Sn 2 ⁢S 2

Magnetism plays a key role in the emergence of topological phenomena in the Weyl semimetal Co 3 ⁢Sn 2 ⁢S 2 , which exhibits ferromagnetic interactions along the c-axis of the crystal and antiferromagnetic (AFM) interactions within the ab plane. Extensive studies on the temperature dependence of the magnetism with the magnetic field along the c-axis have uncovered a number of magnetic phases. Currently, the nature and origins of the reported magnetic phases are under debate. Here, in this work, we report on magnetic field orientation effects on the magnetism in Co 3 ⁢Sn 2 ⁢S 2 . The shape of the hysteresis loop of the Hall resistance at a fixed temperature is found to change from rectangular to bow tie-like as the magnetic field is tilted from the c-axis toward the ab plane, resembling that reported for magnetic fields along the c-axis as the temperature approaches the Curie temperature from below. Unlike their temperature-dependent counterparts, the newly observed bow tie-like hysteresis loops show exchange bias. Our results showcase the contribution of the in-plane AFM interactions to the magnetism in Co 3 ⁢Sn 2⁢ S 2 and demonstrate a new way to tune its magnetic phases. They also shed light on the temperature-dependent magnetic phases occurring in the magnetic field along the c-axis of the crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Induced Chirality in QDs Using Thermoresponsive Elastin-like Polypeptides

Circular dichroism (CD) spectroscopy has emerged as a potent tool for probing chiral small-molecule ligand exchange on natively achiral quantum dots (QDs). In this study, we report a novel approach to identifying QD–biomolecule interactions by inducing chirality in CdS QDs using thermoresponsive elastin-like polypeptides (ELPs) engineered with C-terminal cysteine residues. Our method is based on a versatile two-step ligand exchange process starting from monodisperse oleate-capped QDs in nonpolar media and proceeding through an easily accessed achiral glycine-capped QD intermediate. Successful conjugation of the ELPs onto the QDs is confirmed by the diagnostic CD response corresponding to the QD electronic transitions in the visible range. The resulting ELP:CdS conjugates demonstrate thermally reversible coacervation, as observed through dynamic light scattering, small-angle X-ray scattering, and electron microscopy. Furthermore, this research provides a foundation for using induced chirality in QD electronic transitions to probe QD conjugation to complex peptides and proteins, opening pathways for designing dynamic, stimuli-responsive hybrid nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hydrogeological and hydrochemical investigation of groundwater using environmental isotopes ({sup 18}O, {sup 2}H, {sup 3}H, {sup 14}C) and chemical tracers: a case study of the intermediate aquifer, Sfax, southeastern Tunisia

Major element concentrations and stable (δ{sup 18}O and δ{sup 2}H) and radiogenic ({sup 3}H and {sup 14}C) isotopes in groundwater have proved useful tracers for understanding the geochemical processes that control groundwater mineralization and for identifying recharge sources in the semi-arid region of Sfax (southeastern Tunisia). Major-ion chemical data indicate that the origins of the salinity in the groundwater are the water–rock interactions, mainly the dissolution of evaporitic minerals, as well as the cation exchange with clay minerals. The δ{sup 18}O and δ{sup 2}H relationships suggest variations in groundwater recharge mechanisms. Strong evaporation during recharge with limited rapid water infiltration is evident in the groundwater of the intermediate aquifer. The mixing with old groundwater in some areas explains the low stable isotope values of some groundwater samples. Groundwaters from the intermediate aquifer are classified into two main water types: Ca-Na-SO{sub 4} and Ca-Na-Cl-SO{sub 4}. The high nitrate concentrations suggest an anthropogenic source of nitrogen contamination caused by intensive agricultural activities in the area. The stable isotopic signatures reveal three water groups: non-evaporated waters that indicate recharge by recent infiltrated water; evaporated waters that are characterized by relatively enriched δ{sup 18}O and δ{sup 2}H contents; and mixed groundwater (old/recent) or ancient groundwater, characterized by their depleted isotopic composition. Tritium data support the existence of recent limited recharge; however, other low tritium values are indicative of pre-nuclear recharge and/or mixing between pre-nuclear and contemporaneous recharge. The carbon-14 activities indicate that the groundwaters were mostly recharged under different climatic conditions during the cooler periods of the late Pleistocene and Holocene.

58 GEOSCIENCES↗

Calorimetric Study of Alkali Metal Ion (K + , Na + , Li + ) Exchange in a Clay-Like MXene

Intercalation of ions in layered materials has been explored to improve the rate capability in Li-ion batteries and supercapacitors. This work investigates the energetics of alkali ion exchange in a clay-like MXene, Ti 3 C 2 T x , where T x stands for anionic surface moieties, by immersion calorimetry in aqueous solutions. The measured immersion enthalpies of clay-like Ti 3 C 2 T x , ΔH imm , at 25 °C in 1 M KCl, 1 M NaCl, 1 M LiCl, and nanopure water are -9.19 (±0.56), -5.90 (±0.31), -1.31 (±0.20), and -1.29 (±0.13) kJ/mol of MXene, respectively. Inductively coupled plasma mass spectrometry is used to obtain the concentrations of alkali ions in the solid and aqueous phases. Using these concentrations, the enthalpies of exchange of alkali metal ions (Li+, Na+, and K+) are calculated; ΔHex in 1 M KCl, 1 M NaCl, 1 M LiCl, and nanopure water are -9.3 (±2.2), 21.0 (±0.9), -1.3 (±0.2), and 302.4 (±0.6) kJ/mol of MXene, respectively. Both immersion and exchange enthalpies are most exothermic for potassium. This suggests that K+ ions interact more strongly with anions present in the interlayers of this MXene than Na + and Li + ions. Water vapor adsorption calorimetry indicates very weak interaction of water with the MXene, while immersion calorimetry suggests a weakly hydrophilic nature of the MXene surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reconstruction and uncertainty quantification of lattice Hamiltonian model parameters from observations of microscopic degrees of freedom

The emergence of scanning probe and electron beam imaging techniques has allowed quantitative studies of atomic structure and minute details of electronic and vibrational structure on the level of individual atomic units. These microscopic descriptors, in turn, can be associated with local symmetry breaking phenomena, representing the stochastic manifestation of the underpinning generative physical model. In this work, we explore the reconstruction of exchange integrals in the Hamiltonian for a lattice model with two competing interactions from observations of microscopic degrees of freedom and establish the uncertainties and reliability of such analysis in a broad parameter-temperature space. In contrast to other approaches, we specifically specify a loss function inherent to thermodynamic systems and utilize it to estimate uncertainty in simulated realizations of different models. As an ancillary task, we develop a machine learning approach based on histogram clustering to predict phase diagrams efficiently using a reduced descriptor space. We further demonstrate that reconstruction is possible well above the phase transition and in the regions of parameter space when the macroscopic ground state of the system is poorly defined due to frustrated interactions. This suggests that this approach can be applied to the traditionally complex problems of condensed matter physics such as ferroelectric relaxors and morphotropic phase boundary systems, spin and cluster glasses, and quantum systems once the local descriptors linked to the relevant physical behaviors are known.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Large CO 2 effluxes at night and during synoptic weather events significantly contribute to CO 2 emissions from a reservoir

CO 2 emissions from inland waters are commonly determined by indirect methods that are based on the product of a gas transfer coefficient and the concentration gradient at the air water interface (e.g., wind-based gas transfer models). The measurements of concentration gradient are typically collected during the day in fair weather throughout the course of a year. Direct measurements of eddy covariance CO 2 fluxes from a large inland water body (Ross Barnett reservoir, Mississippi, USA) show that CO 2 effluxes at night are approximately 70% greater than those during the day. At longer time scales, frequent synoptic weather events associated with extratropical cyclones induce CO 2 flux pulses, resulting in further increase in annual CO 2 effluxes by 16%. Therefore, CO 2 emission rates from this reservoir, if these diel and synoptic processes are under-sampled, are likely to be underestimated by approximately 40%. Our results also indicate that the CO 2 emission rates from global inland waters reported in the literature, when based on indirect methods, are likely underestimated. Field samplings and indirect modeling frameworks that estimate CO 2 emissions should account for both daytime-nighttime efflux difference and enhanced emissions during synoptic weather events. Furthermore, the analysis here can guide carbon emission sampling to improve regional carbon estimates.

54 ENVIRONMENTAL SCIENCES↗

High energy-resolution measurement of the Se 82 ( He 3 , t ) Br 82 reaction for double- β decay and for solar neutrinos

For this study, a high-resolution ( 3 He,t) charge-exchange experiment at an incident energy of 420 MeV has been performed on the double beta (ββ) decay nucleus 82 Se. A detailed Gamow-Teller (GT - ) strength distribution in 82 Br has been extracted, which provides information to the ββ-decay nuclear matrix elements. Three strong and isolated transitions, which are to the 75, 1484 and the 2087 keV states in 82 Br, are found to dominate the low-excitation region below ≈ 2.1 MeV. Above 2.1 MeV a sudden onset of a strong GT fragmentation is observed. The degree of fragmentation resembles a situation found in the neighboring A = 76 system 76 Ge, whereas the observed concentration of strength in the three low-lying states is reminiscent of the heavier neighbors 96 Zr and 100 Mo. The strong GT transition to the 75 keV (1 + ) state makes 82 Se interesting for solar neutrino detection. The 82 Se(ν e ,e - ) 82 Br solar neutrino capture rate in a nonoscillation scenario is therefore evaluated to 668 ± 12(stat) ± 60(sys) SNU, and some of the advantages of using selenium for solar neutrino studies are discussed.

59 ≤ A ≤ 89↗

Quantum Monte Carlo calculations of weak transitions in A = 6 – 10 nuclei

{\it Ab initio} calculations of the Gamow-Teller (GT) matrix elements in the $\beta$ decays of $^6$He and $^{10}$C and electron captures in $^7$Be are carried out using both variational and Green's function Monte Carlo wave functions obtained from the Argonne $v_{18}$ two-nucleon and Illinois-7 three-nucleon interactions, and axial many-body currents derived from either meson-exchange phenomenology or chiral effective field theory. The agreement with experimental data is excellent for the electron captures in $^7$Be, while theory overestimates the $^6$He and $^{10}$C data by $\sim 2\%$ and $\sim 10\%$, respectively. We show that for these systems correlations in the nuclear wave functions are crucial to explain the data, while many-body currents increase by $\sim 2$--$3\%$ the one-body GT contributions. These findings suggest that the longstanding $g_A$-problem, {\it i.e.}, the systematic overprediction ($\sim 20 \%$ in $A\le 18$ nuclei) of GT matrix elements in shell-model calculations, may be resolved, at least partially, by correlation effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Sensitivity of EDM experiments in paramagnetic atoms and molecules to hadronic CP violation

Experiments searching for the electric dipole moment (EDM) of the electron d e utilize atomic/molecular states with one or more uncompensated electron spins, and these paramagnetic systems have recently achieved remarkable sensitivity to d e . If the source of CP violation resides entirely in the hadronic sector, the two-photon exchange processes between electrons and the nucleus induce CP-odd semileptonic interactions, parametrised by the Wilson coefficient C SP , and provide the dominant source of EDMs in paramagnetic systems instead of d e . We evaluate the C SP coefficients induced by the leading hadronic sources of CP violation, namely nucleon EDMs and CP-odd pion-nucleon couplings, by calculating the nucleon-number-enhanced CP-odd nuclear scalar polarisability, employing chiral perturbation theory at the nucleon level and the Fermi-gas model for the nucleus. This allows us to translate the ACME EDM limits from paramagnetic ThO into novel independent constraints on the QCD theta term |$\bar θ$| < 3 × 10 –8 , proton EDM |d p | < 2 × 10 –23 e cm, isoscalar CP-odd pion-nucleon coupling |$\bar g$$^{(1)}_{πNN}$| < 4 × 10 –10 , and color EDMs of quarks |$\tilde d$ u -$\tilde $d d | < 2 × 10 –24 cm. We note that further experimental progress with EDM experiments in paramagnetic systems may allow them to rival the sensitivity of EDM experiments with neutrons and diamagnetic atoms to these quantities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Theory of two-meson photo- and electroproduction off the nucleon

Using the reaction γN → ππN as the paradigmatic topological framework, a field-theoretical description of the electromagnetic production of two pseudoscalar mesons off the nucleon is derived and applied to photo- and electroproduction processes, assuming only one-photon exchange for the latter. The dynamics of all explicit three-point interaction mechanisms of the ππN system is accounted for by the Faddeev-type ordering structure of the Alt-Grassberger-Sandhas equations. The modifications necessary for incorporating n-meson vertices for n ≥ 4 are discussed. The formulation is valid for hadronic two-point and three-point functions dressed by arbitrary (even nonlinear) internal mechanisms provided all associated electromagnetic currents are constructed to satisfy their respective (generalized) Ward-Takahashi identities. Coupling the photon to the Faddeev structure of the underlying hadronic two-pion production mechanisms results in a natural expansion of the full two-pion photoproduction current $M$$^{μ}_{ππ}$ in terms of multiple dressed loops involving two-body subsystem scattering amplitudes of the ππN system that preserves gauge invariance as a matter of course order by order in the number of (dressed) loops. A closed-form expression is presented for the entire gauge-invariant current $M$$^{μ}_{ππ}$ with complete three-body dynamics. Individually gauge-invariant truncations of the full dynamics most relevant for practical applications at the no-loop, one-loop, and two-loop levels are discussed in detail. An approximation scheme to the full two-meson amplitude for calculational purposes is also presented. It approximates, systematically, the full amplitude to any desired order of expansion in the underlying hadronic two-body amplitude. Furthermore, it allows for the approximate incorporation of all neglected higher-order mechanisms in terms of a locally gauge-invariant phenomenological remainder current.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Quantization of the Thermal Hall Conductivity at Small Hall Angles

We consider the effect of coupling between phonons and a chiral Majorana edge in a gapped chiral spin liquid with Ising anyons (e.g., Kitaev’s non-Abelian spin liquid on the honeycomb lattice). This is especially important in the regime in which the longitudinal bulk heat conductivity κ x x due to phonons is much larger than the expected quantized thermal Hall conductance $κ$ $^{q}_{xy}$ = (πT/12)($k$ $^{2}_{B}$/ℏ) of the ideal isolated edge mode, so that the thermal Hall angle, i.e., the angle between the thermal current and the temperature gradient, is small. By modeling the interaction between a Majorana edge and bulk phonons, we show that the exchange of energy between the two subsystems leads to a transverse component of the bulk current and thereby an effective Hall conductivity. Remarkably, the latter is equal to the quantized value when the edge and bulk can thermalize, which occurs for a Hall bar of length L >> ℓ, where ℓ is a thermalization length. We obtain ℓ ~ T –5 for a model of the Majorana-phonon coupling. We also find that the quality of the quantization depends on the means of measuring the temperature and, surprisingly, a more robust quantization is obtained when the lattice, not the spin, temperature is measured. We present general hydrodynamic equations for the system, detailed results for the temperature and current profiles, and an estimate for the coupling strength and its temperature dependence based on a microscopic model Hamiltonian. Furthermore, our results may explain recent experiments observing a quantized thermal Hall conductivity in the regime of small Hall angle, κ xy /κ xx ~ 10 –3 , in α–RuCl 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Neutron-proton scattering at next-to-next-to-leading order in Nuclear Lattice Effective Field Theory

Here, we present a systematic study of neutron-proton scattering in Nuclear Lattice Effective Field Theory (NLEFT), in terms of the computationally efficient radial Hamiltonian method. Our leading-order (LO) interaction consists of smeared, local contact terms and static one-pion exchange. We show results for a fully non-perturbative analysis up to next-to-next-to-leading order (NNLO), followed by a perturbative treatment of contributions beyond LO. The latter analysis anticipates practical Monte Carlo simulations of heavier nuclei. We explore how our results depend on the lattice spacing a, and estimate sources of uncertainty in the determination of the low-energy constants of the next-to-leading-order (NLO) two-nucleon force. We give results for lattice spacings ranging from a = 1.97 fm down to a = 0.98 fm, and discuss the effects of lattice artifacts on the scattering observables. At a = 0.98 fm, lattice artifacts appear small, and our NNLO results agree well with the Nijmegen partial-wave analysis for S-wave and P-wave channels. We expect the peripheral partial waves to be equally well described once the lattice momenta in the pion-nucleon coupling are taken to coincide with the continuum dispersion relation, and higher-order (N 3 LO) contributions are included. Finally, we stress that for center-of-mass momenta below 100 MeV, the physics of the two-nucleon system is independent of the lattice spacing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗