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DOE OSTI2016

Flexible Acyclic Polyol-Chloride Anion Complexes and Their Characterization by Photoelectron Spectroscopy and Variable Temperature Binding Constant Determinations

Flexible acyclic alcohols with 1–5 hydroxyl groups were bound to chloride anion and these complexes were interrogated by negative ion photoelectron spectroscopy and companion density functional theory computations. The resulting vertical detachment energies are reproduced on average to 0.10 eV by M06-2X/aug-cc-pVTZ predictions and range from 4.45 – 5.96 eV. These values are 0.84 – 2.35 eV larger than the adiabatic detachment energy of Cl– as a result of the larger hydrogen bond networks in the bigger polyols. Adiabatic detachment energies of the alcohol–Cl– clusters are more difficult to determine both experimentally and computationally. This is due to the large geometry changes that occur upon photodetachment and the large bond dissociation energy of H–Cl which enables the resulting chlorine atom to abstract a hydrogen from any of the methylene (CH2) or methine (CH) positions. Both ionic and non-ionic hydrogen bonds (i.e., OH•••Cl– and OH•••OH•••Cl–) form in the larger polyols complexes, and are found to be energetically comparable. Subtle structural differences, consequently can lead to the formation of different types of hydrogen bonds and maximizing the ionic ones is not always preferred. Solution equilibrium binding constants between the alcohols and tetrrabuylammonium chloride (TBACl) in acetonitrile at -24.2, 22.0, and 53.6 °C were also determined. The free energies of association are nearly identical for all of the substrates (i.e., ΔG° = -2.8 ± 0.7 kcal mol–1). Compensating enthalpy and entropy values reveal, contrary to expectation and the intrinsic gas-phase preferences, that the bigger systems with more hydroxyl groups are entropically favored and enthalpically disfavored relative to the smaller species. This suggests that more solvent molecules are released upon binding TBACl to alcohols with more hydroxyl groups and is consistent with the measured negative heat capacities. These quantities increase with molecular complexity of the substrate, however, contrary to common interpretation of these values.

anion molecular recognition↗

DOE OSTI2020

Exchange biased anomalous Hall effect driven by frustration in a magnetic kagome lattice

Abstract Co $$_{3}$$ 3 Sn $$_{2}$$ 2 S $$_{2}$$ 2 is a ferromagnetic Weyl semimetal that has been the subject of intense scientific interest due to its large anomalous Hall effect. We show that the coupling of this material’s topological properties to its magnetic texture leads to a strongly exchange biased anomalous Hall effect. We argue that this is likely caused by the coexistence of ferromagnetism and geometric frustration intrinsic to the kagome network of magnetic ions, giving rise to spin-glass behavior and an exchange bias.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Discovering equations that govern experimental materials stability under environmental stress using scientific machine learning

Abstract While machine learning (ML) in experimental research has demonstrated impressive predictive capabilities, extracting fungible knowledge representations from experimental data remains an elusive task. In this manuscript, we use ML to infer the underlying differential equation (DE) from experimental data of degrading organic-inorganic methylammonium lead iodide (MAPI) perovskite thin films under environmental stressors (elevated temperature, humidity, and light). Using a sparse regression algorithm, we find that the underlying DE governing MAPI degradation across a broad temperature range of 35 to 85 °C is described minimally by a second-order polynomial. This DE corresponds to the Verhulst logistic function, which describes reaction kinetics analogous to self-propagating reactions. We examine the robustness of our conclusions to experimental variance and Gaussian noise and describe the experimental limits within which this methodology can be applied. Our study highlights the promise and challenges associated with ML-aided scientific discovery by demonstrating its application in experimental chemical and materials systems.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Low-frequency Raman active modes of twisted bilayer MoS 2

Abstract We study the low-frequency Raman active modes of twisted bilayer MoS 2 for several twist angles using a force-field approach and a parametrized bond polarizability model. We show that twist angles near high-symmetry stacking configurations exhibit stacking frustration that leads to significant buckling of the moiré superlattice. We find that atomic relaxation due to the twist is of prime importance. The periodic displacement of the Mo atoms shows the realization of a soliton network, and in turn, leads to the emergence of a number of frequency modes not seen in the high-symmetry stacking systems. Some of the modes are only seen in the XZ Raman polarization setup while others are seen in the XY setup. The symmetry of the normal modes, and how this affects the Raman tensors is examined in detail.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Discovering mechanisms for materials microstructure optimization via reinforcement learning of a generative model

Abstract The design of materials structure for optimizing functional properties and potentially, the discovery of novel behaviors is a keystone problem in materials science. In many cases microstructural models underpinning materials functionality are available and well understood. However, optimization of average properties via microstructural engineering often leads to combinatorically intractable problems. Here, we explore the use of the reinforcement learning (RL) for microstructure optimization targeting the discovery of the physical mechanisms behind enhanced functionalities. We illustrate that RL can provide insights into the mechanisms driving properties of interest in a 2D discrete Landau ferroelectrics simulator. Intriguingly, we find that non-trivial phenomena emerge if the rewards are assigned to favor physically impossible tasks, which we illustrate through rewarding RL agents to rotate polarization vectors to energetically unfavorable positions. We further find that strategies to induce polarization curl can be non-intuitive, based on analysis of learned agent policies. This study suggests that RL is a promising machine learning method for material design optimization tasks, and for better understanding the dynamics of microstructural simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Mitigating the effects of undersampling in weak lensing shear estimation with metacalibration

ABSTRACT metacalibration is a state-of-the-art technique for measuring weak gravitational lensing shear from well-sampled galaxy images. We investigate the accuracy of shear measured with metacalibration from fitting elliptical Gaussians to undersampled galaxy images. In this case, metacalibration introduces aliasing effects leading to an ensemble multiplicative shear bias about 0.01 for Euclid and even larger for the Roman Space Telescope, well exceeding the missions’ requirements. We find that this aliasing bias can be mitigated by computing shapes from weighted moments with wider Gaussians as weight functions, thereby trading bias for a slight increase in variance of the measurements. We show that this approach is robust to the point-spread function in consideration and meets the stringent requirements of Euclid for galaxies with moderate to high signal-to-noise ratios. We therefore advocate metacalibration as a viable shear measurement option for weak lensing from upcoming space missions.

Kannawadi, Arun↗

DOE OSTI2022

Building an extensible cell wall

Abstract This article recounts, from my perspective of four decades in this field, evolving paradigms of primary cell wall structure and the mechanism of surface enlargement of growing cell walls. Updates of the structures, physical interactions, and roles of cellulose, xyloglucan, and pectins are presented. This leads to an example of how a conceptual depiction of wall structure can be translated into an explicit quantitative model based on molecular dynamics methods. Comparison of the model’s mechanical behavior with experimental results provides insights into the molecular basis of complex mechanical behaviors of primary cell wall and uncovers the dominant role of cellulose–cellulose interactions in forming a strong yet extensible network.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Impacts of the Large Seasonal Cycle of Upwelling Zone Sea Surface Temperatures on the Atmosphere

Abstract The amplitude of the annual cycle of sea surface temperatures (SSTs) within the tropics is the largest in the eastern Atlantic and Pacific Oceans. Upwelling activity in these regions is maximum during late boreal summer and autumn, resulting in cool SSTs, and minimum in spring, leading to warm SSTs. The fundamental question of how this large seasonal cycle affects the atmosphere has received relatively little scientific attention. In this study, we use perturbed-SST experiments in an atmosphere model to identify the effects of the seasonal cycle of upwelling zone SSTs on the atmospheric state. Although annual-mean upwelling zone SSTs are cool, preventing their convective coupling with the free troposphere for much of the year, their boreal spring warmth can activate precipitating convection. We find that in this season, upwelling zone SSTs affect the atmosphere by 1) altering the intensity and position of the local intertropical convergence zone and 2) inducing a thermally forced Matsuno–Gill response, altering subtropical winds. On the seasonal time scale, the Atlantic upwelling zone is more effective than the Pacific in inducing this response. We also find that, consistent with prior work, the Pacific upwelling zone excites extratropical modes of internal atmospheric variability. Upwelling zone SSTs have remained poorly simulated through generations of climate models; our experiments allow us to diagnose the atmospheric biases that arise in response to upwelling zone SST biases. Our experiments show that upwelling zone SST biases are most impactful in boreal spring, particularly over the Atlantic.

Ramesh, Nandini↗

DOE OSTI2014

Variations of thermoelectric properties of Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.013}Sb{sub 0.013} materials with different Si/Sn ratios

Mg{sub 2}Si–Mg{sub 2}Sn solid solutions are a promising class of thermoelectric materials. Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.013}Sb{sub 0.013} compounds with different Si/Sn ratios were prepared by B{sub 2}O{sub 3} “flux” method followed by hot-pressing. The effect of Si/Sn ratio on the thermoelectric properties of the Mg{sub 2}Si–Mg{sub 2}Sn solid solutions at a fixed Sb doping level were measured in the temperature range 300–760 K. With the increase of Sn content (0.3≤y≤0.7), power factors are improved and lattice thermal conductivity decreased. Band convergence induced by Si/Sn ratio leads to enhanced effective mass and the materials parameter β which qualifies a kind of thermoelectric material is improved evidently. A maximum ZT of ∼1.1 at ∼760 K was achieved for the Mg{sub 2.2}Si{sub 0.3}Sn{sub 0.7–0.013}Sb{sub 0.013} sample arising from a high power factor of ∼4×10{sup -3} W m{sup −1} K{sup −2} and a low lattice thermal conductivity of ∼1.6 W m{sup −1} K{sup −1} at ∼760 K. - Graphical abstract: (a)Temperature dependence of power factor of Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.13}Sb{sub 0.013} samples. (b)Temperature dependence of lattice thermal conductivity of Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.13}Sb{sub 0.013} samples. (c)Temperature dependence of dimensionless figure of merit ZT of Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.13}Sb{sub 0.013} samples. - Highlights: • Mg{sub 2.2}Si{sub 1−y}Sn{sub y−0.013}Sb{sub 0.013} was prepared by B{sub 2}O{sub 3} ''flux'' method followed by hot-pressing. • Band convergence leads to enhanced m{sup ⁎} and improved materials parameter β. • ZT{sub max} of ∼1.1 at ∼760 K was achieved for the Mg{sub 2.2}Si{sub 0.3}Sn{sub 0.7−0.013}Sb{sub 0.013} sample.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Discovering Hidden Material Properties of MgCl 2 at Atomic Resolution with Structured Temporal Electron Illumination of Picosecond Time Resolution

Abstract A combination of atomic resolution phase contrast electron microscopy and pulsed electron beams reveals pristine properties of MgCl 2 at 1.7 Å resolution that were previously masked by air and beam damage. Both the inter‐ and intra‐layer bonding in pristine MgCl 2 are weak, which leads to uncommonly large local orientation variations that characterize this Ziegler–Natta catalyst support. By delivering electrons with 1–10 ps pulses and ≈160 ps delay times, phonons induced by the electron irradiation in the material are allowed to dissipate before the subsequent delivery of the next electron packet, thus mitigating phonon accumulations. As a result, the total electron dose can be extended by a factor of 80–100 to study genuine material properties at atomic resolution without causing object alterations, which is more effective than reducing the sample temperature. In conditions of minimal damage, beam currents approach femtoamperes with dose rates around 1 eÅ −2 s −1 . Generally, the utilization of pulsed electron beams is introduced herein to access genuine material properties while minimizing beam damage.

Kisielowski, Christian↗

DOE OSTI2017

Uncovering the Atomistic Mechanism for Calcite Step Growth

Abstract Determining a complete atomic‐level picture of how minerals grow from aqueous solution remains a challenge as macroscopic rates can be a convolution of many reactions. For the case of calcite (CaCO 3 ) in water, computer simulations have been used to map the complex thermodynamic landscape leading to growth of the two distinct steps, acute and obtuse, on the basal surface. The carbonate ion is found to preferentially adsorb at the upper edge of acute steps while Ca 2+ only adsorbs after CO 3 2− . In contrast to the conventional picture, ion pairs prefer to bind at the upper edge of the step with only one ion, at most, coordinated to the step and lower terrace. Migration of the first carbonate ion to a growth site is found to be rate‐limiting for kink nucleation, with this process having a lower activation energy on the obtuse step.

De La Pierre, Marco↗

DOE OSTI2015

Enhancement of redox- and phase-stability of thermoelectric CaMnO{sub 3−δ} by substitution

Redox Reactivity and structural phase transitions have a major impact on transport and me-chemical properties of thermoelectric CaMnO{sub 3−δ}. In this study series of Ca{sub 1−x}A{sub x}Mn{sub 1−y}B{sub y}O{sub 3−δ} (0≤x,y≤0.8) compounds, each with A-site (Dy{sup 3+}, Yb{sup 3+}) or B-site (Nb{sup 5+}, Ta{sup 5+} and Mo{sup 6+}, W{sup 6+}) substitution, were synthesized and crystallographically analyzed. It was found that the high-temperature oxygen content is widely independent from the substituent. Subsequently, with increasing temperature the differences in the Seebeck coefficient vanish above 1200 K. With increasing substitution the orthorhombic distortion of the perovskite-like phase increases. The orthorhombic distortion and the upper temperature limit of the stability of the orthorhombic crystal structure show an almost linear dependency. Accordingly, the mechanical stability of all-oxides thermoelectric converters at temperatures exceeding 1000 K will be increased employing materials with high substitution level and substituents inducing a high orthorhombic distortion. - Graphical abstract: Thermoelectric n-type CaMn{sub 0.98}W{sub 0.02}O{sub 3−δ}—Transport properties and expansion coefficient of: Oxygen loss (green region) and upper stability limit of the orthorhombic phase (yellow region) strongly affect the transport properties. Both features also cause lattice expansion, which leads to cracking of thermoelectric all-oxide converters. We report how the upper limit for application can be shifted to even higher temperatures. - Highlights: • Level of Mn{sup 3+} at RT determines reduction behavior of Ca{sub 1−x}A{sub x}Mn{sub 1−y}B{sub y}O{sub 3−δ} at HT. • Differences in Seebeck coefficient vanish at T>1200 K independent from substitution. • Substitution increases orthorhombicity of Ca{sub 1−x}A{sub x}Mn{sub 1−y}B{sub y}O{sub 3−δ}. • Linear dependence of orthorhombicity and phase stability. • Design guidelines for increase of mechanical stability of all-oxide converters.

36 MATERIALS SCIENCE↗

DOE OSTI2018

High energy storage properties of (Ni1/3Nb2/3)4+ complex-ion modified (Ba0.85Ca0.15)(Zr0.10Ti0.90)O3 ceramics

Highlights: • BCZT-xNN ceramics showed single phase perovskite structure without an obvious second phase after adding NN, and exhibited both good temperature (−55 to 160 °C) and frequency (10{sup 2}–10{sup 7} Hz) stability. • The highest energy storage density can reach 0.66 J/cm{sup 3} and the energy efficiency is 88.1% was achieved in x = 0.3. • The environmental friendly (lead-free) BCZT-xNN ceramics are good candidate for application in energy storage devices. • This paper also developes a new method to obtain high energy storage density and efficiency of ceramic capacitor, which aims to adjust the T{sub c} of ceramics far below room temperature. - Abstract: In this study, paraelectric ceramics, (Ba{sub 0.85}Ca{sub 0.15})(Zr{sub 0.10}Ti{sub 0.90}){sub 1-x}(Ni{sub 1/3}Nb{sub 2/3}){sub x}O{sub 3,} abbreviated as BCZT-xNN (with x = 0.1, 0.2, 0.3, 0.4) were prepared via a solid-state reaction method. By introducing a B-site complex-ion, (Ni{sub 1/3}Nb{sub 2/3}){sup 4+}, the Curie temperature of the ceramic could be reduced to below room temperature. The effects of this B-site (Ni{sub 1/3}Nb{sub 2/3}){sup 4+} complex-ion substitution on the phase structure, surface microstructure as well as the dielectric, ferroelectric, and energy storage properties of the ceramic were systematically investigated. After adding NN, BCZT-xNN shows a single phase perovskite structure without evidence of a second phase . In addition, we observed high stability with respect to both temperature (−55 to 160 °C) and frequency (10{sup 2}–10{sup 7} Hz). Doping with NN produces slim polarization-electric field hysteresis loops and enhanced energy storage properties, while the efficiency decreases. When x = 0.3, the highest energy storage density reached 0.66 J/cm{sup 3} for a high electric field (20 kV/mm), and the respective energy efficiency was 88.1%. These properties indicate that the environmental friendly BCZT-xNN ceramics are promising candidates for commercial energy storage devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Reinforcing cycling stability and rate capability of LiNi0.5Mn1.5O4 cathode by dual-modification of coating and doping of a fast-ion conductor

Highlights: • Li{sub 2}SiO{sub 3}-modified LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} with well-defined octahedral morphology have been controllably obtained. • The combination of the modification of fast ions conductor and solid state method will be an optional method. • The cyclic performance and rate capability of LiNi{sub 0.5}Mn{sub 1.5}O{sub 4}-based materials have been significantly improved. - Abstract: A simple solid state method was utilized to synthesize excellent spinel Li{sub 2}SiO{sub 3}-modified LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} cathodes. Dual-modification of coating and doping of fast-ion conductor Li{sub 2}SiO{sub 3} leads to stable crystal structure and additional three-dimensional (3-D) channels for Li{sup +}-ion diffusion, and protects the electrode surface from electrolyte attack. The Li{sub 2}SiO{sub 3}-modified material possesses coexistence of ordered P4{sub 3}32 and disordered Fd-3m phases. As a result of improved structure, morphology and conductivity, the Li{sub 2}SiO{sub 3}-modified LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} shows more superior cyclic performance, rate capability and high temperature stability than the pristine: capacity retention of 95.17% at 0.1 C after 100 cycles vs. that of 79.23%; rate capability of 130–89.1 mAh g{sup −1} at 0.1–10 C vs. that of 120–57.6 mAh g{sup −1}; and high temperature capacity retention of 99.42% at 0.1 C vs. that of 79.59%. Our study provides a facile approach to stabilize crystal structure, optimize morphology and conductivity, and thus enhance electrochemical performance of LiNi{sub 0.5}Mn{sub 1.5}O{sub 4}-based materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Dead layer on silicon p-i-n diode charged-particle detectors

Abstract Semiconductor detectors in general have a dead layer at their surfaces that is either a result of natural or induced passivation, or is formed during the process of making a contact. Charged particles passing through this region produce ionization that is incompletely collected and recorded, which leads to departures from the ideal in both energy deposition and resolution. The silicon p-i-n diode used in the KATRIN neutrinomass experiment has such a dead layer. We have constructed a detailed Monte Carlo model for the passage of electrons from vacuum into a silicon detector, and compared the measured energy spectra to the predicted ones for a range of energies from 12 to 20 keV. The comparison provides experimental evidence that a substantial fraction of the ionization produced in the "dead" layer evidently escapes by discussion, with 46% being collected in the depletion zone and the balance being neutralized at the contact or by bulk recombination. The most elementary model of a thinner dead layer from which no charge is collected is strongly disfavored.

Dead layer↗

DOE OSTI2016

All-optical materials design of chiral edge modes in transition-metal dichalcogenides

Monolayer transition-metal dichalcogenides are novel materials which at low energies constitute a condensed-matter realization of massive relativistic fermions in two dimensions. Here, we show that this picture breaks for optical pumping—instead, the added complexity of a realistic materials description leads to a new mechanism to optically induce topologically protected chiral edge modes, facilitating optically switchable conduction channels that are insensitive to disorder. In contrast to graphene and previously discussed toy models, the underlying mechanism relies on the intrinsic three-band nature of transition-metal dichalcogenide monolayers near the band edges. Photo-induced band inversions scale linearly in applied pump field and exhibit transitions from one to two chiral edge modes on sweeping from red to blue detuning. As a result, we develop an ab initio strategy to understand non-equilibrium Floquet–Bloch bands and topological transitions, and illustrate for WS 2 that control of chiral edge modes can be dictated solely from symmetry principles and is not qualitatively sensitive to microscopic materials details.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Identifying Bayesian optimal experiments for uncertain biochemical pathway models

Abstract Pharmacodynamic (PD) models are mathematical models of cellular reaction networks that include drug mechanisms of action. These models are useful for studying predictive therapeutic outcomes of novel drug therapies in silico. However, PD models are known to possess significant uncertainty with respect to constituent parameter data, leading to uncertainty in the model predictions. Furthermore, experimental data to calibrate these models is often limited or unavailable for novel pathways. In this study, we present a Bayesian optimal experimental design approach for improving PD model prediction accuracy. We then apply our method using simulated experimental data to account for uncertainty in hypothetical laboratory measurements. This leads to a probabilistic prediction of drug performance and a quantitative measure of which prospective laboratory experiment will optimally reduce prediction uncertainty in the PD model. The methods proposed here provide a way forward for uncertainty quantification and guided experimental design for models of novel biological pathways.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

MHD modeling of shattered pellet injection in JET

Abstract Nonlinear 3D MHD simulations of shattered-pellet injection (SPI) in JET show prototypical SPI-driven disruptions using the M3D-C1 and NIMROD extended-MHD codes. Initially, radiation-driven thermal quenches are accelerated by MHD activity as the pellet crosses rational surfaces, leading to a radiation spike, global stochasticization of the magnetic field, and a complete thermal quench. Eventually, current quenches, preceded by a current spike are seen as the Ohmic heating becomes equal to the radiative cooling. The results are qualitatively similar for both a single monolithic pellet, pencil-beam model, and a realistic shatter to represent the SPI plume. A scan in viscosity from 500 to 2000 m 2 s −1 for MHD simulations finds that reducing viscosity increases MHD activity and decreases thermal quench time slightly. A realistic cloud of fragments modeling shows that mixed-D–Ne pellet travels deeper into the plasma core before the thermal quench. At the slow pellet speeds, the pellet is found to be moving slowly enough inward that even the 5% neon in the mixed pellet is enough to effectively radiate the thermal energy available. Radiation toroidal peaking is predicted to be at levels consistent with experimental observations and reduced as the pellet travels deeper into the plasma. These simulations lay the ground work for more-sophisticated validative and predictive modeling of SPI in JET using both M3D-C1 and NIMROD.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗