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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Entropy-defect synergy for dual luminescence mechanism in spinel: Time-resolved anti-counterfeiting and fingerprint visualization

Multimodal luminescent materials, while promising for anti-counterfeiting, often lack dynamic time-dependent responses and controllable spatial distribution, limiting their encryption capabilities in the spatiotemporal dimension. Here, this work presents a coordinated control strategy based on entropy and defect engineering, and uses a backpropagation (BP) neural network for material screening to successfully prepare spinel Mg 0.8 (Fe 0.04 Co 0.04 Ni 0.04 Cu 0.04 Zn 0.04 )Cr 2 O 4 (MgA 5 CO) phosphors with time-dependent dynamic luminescence behavior. This phosphor simultaneously activated the d-d transition luminescence (∼618 nm) derived from Co 2+ /Cr 3+ and the defect luminescence (∼398 nm) related to zinc vacancies (V Zn ) in a single-phase solid solution. The phosphor exhibits a time-dependent color evolution from pink to purple under fixed-wavelength excitation, due to the different excited-state dynamics and decay lifetimes associated with the d-d transition and defect luminescence. Structural characterization and spectral analysis confirmed the existence of V Zn and its significant role in defect luminescence process. The fluorescent and dynamic luminescent properties of entropy-based spinel oxide enable its use in advanced anti-counterfeiting applications like fingerprint recognition and color-changing dedicated anti-counterfeiting mark, showing promise in high-end and time-dynamic anti-counterfeiting fields. This research not only developed a new type of fluorescent dynamic anti-counterfeiting material, but also provided a new idea for constructing advanced optical functional materials with multiple luminescence mechanisms.

Defect project↗
DOE OSTI2021

2p x-ray absorption spectroscopy of 3d transition metal systems

This review provides an overview of the different methods and computer codes that are used to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the basic parameters and give an overview of the methods used. We start with the semi-empirical multiplet codes and compare the different codes that are available. A special chapter is devoted to the user friendly interfaces that have been written on the basis of these codes. Next we discuss the first principle codes based on band structure, including a chapter on Density Functional theory based approaches. We also give an overview of the first-principle multiplet codes that start from a cluster calculation and we discuss the wavefunction based methods, including multi-reference methods. We end the review with a discussion of the link between theory and experiment and discuss the open issues in the spectral analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Chemical variability in mineralized veins observed by ChemCam on the lower slopes of Mount Sharp in Gale crater, Mars

ChemCam has observed a wide range of diagenetic features along the Curiosity rover traverse including pervasive Ca-sulfate veins. Observations by multiple instruments on Curiosity indicate that these veins are hydrated, formed during diagenetic fluid event(s). In this study, we delve into the chemical variability in these Ca-sulfate bearing veins and have identified two subsets in the Murray formation with enrichments in Fe and Fe + Mg. These chemical trends do not reflect a sampling mixture with the surrounding host rock but likely indicates the presence of authigenic phases formed during the emplacement of these veins. Based on passive reflectance spectral analysis and correlation with other elements, Fe 3+ oxides and/or sulfates are proposed to account for the Fe-rich observations in the vicinity of the Naukluft Plateau whereas the Fe + Mg trend is also observed in adjacent dark-toned features with elevated Mn and P near the Old Soaker outcrop. In conclusion, the specific localization of these observations in the Gale stratigraphy implies changing pH and redox conditions in the groundwater at the time of formation of these veins, from oxidizing and likely more acidic near the Naukluft Plateau to more reducing conditions in the upper part of the Murray formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A cobalamin-dependent pathway of choline demethylation from the human gut acetogen Eubacterium limosum

Elevated serum levels of trimethylamine N-oxide (TMAO) are reported to promote the development of atherosclerosis. TMAO is produced by hepatic oxidation of trimethylamine (TMA) produced by the gut microbiome from dietary quaternary amines such as choline. Net TMA production in the gut depends on microbial enzymes that either produce or consume TMA and its precursors. Here we report the elucidation of a novel microbial pathway consuming choline without TMA production. The human gut acetogen Eubacterium limosum grows by demethylating choline to N-N-dimethylaminoethanol. Quantitative mass spectral analysis of the proteome revealed a multi-protein choline to tetrahydrofolate (THF) methyltransferase system present only in choline-grown cells. The components are encoded in a gene cluster on the genome and include MthB, an MttB superfamily member; MthC, homologous to methylotrophic cobalamin-binding proteins; MthA, homologous to cobalamin:THF methyltransferases; and MthK, a protein related to serine kinases. Together, MthB, MthC, and MthA methylate THF with phosphocholine, but not choline or other quaternary amines. MthB specifically methylates Co(I)-MthC with phosphocholine. MthK acts as a bifunctional choline kinase which can utilize ATP or the MthB demethylation product, N,N-dimethylaminoethanol phosphate, to phosphorylate choline. Together, MthK, MthB, MthC, and MthA are proposed to carry out the methylation of THF with choline. These results outline a THF methylation pathway in which choline is first activated with ATP to phosphocholine prior to demethylation to form N,N-dimethylaminoethanol phosphate. Furthermore, the latter can be recycled by MthK to form more phosphocholine without expending additional ATP, thus minimizing energy utilization during choline-dependent acetogenesis.

acetogenesis↗
DOE OSTI2022

The root-zone soil moisture spectrum in a mediterranean ecosystem

Storage of water within soil pores of the root zone introduce memory effects in the dynamics of soil moisture that are considerably longer than the integral timescale of many atmospheric processes. Thus, hydro-climatic states can be “sustained” through land-surface heat and water vapor fluxes primarily because they can “feed off” on this long-term soil moisture memory. Root-zone soil moisture memory is only but one feature characterizing the spectrum of soil moisture dynamics, which is analyzed here using a combination of long-term measurements and models. In particular, the spectrum of root-zone soil moisture content in a Mediterranean ecosystem is examined using 14-years of half-hourly measurements. A distinguishing hydro-climatic feature in such ecosystems is that sources (mainly rainfall) and sinks (mainly evapotranspiration) of soil moisture are roughly out of phase with each other. For over 4 decades of time scales and 7 decades of energy, the canonical shape of the measured soil moisture spectrum is shown to be approximately Lorentzian determined by the soil moisture variance and its memory but with two exceptions: the occurrences of a peak at diurnal-to-daily time scales and a weaker peak at near annual time scales. Model calculations and spectral analysis demonstrate that diurnal and seasonal variations in hydroclimate forcing responsible for variability in evapotranspiration had minor impact on the normalized shape of the soil moisture spectrum. However, their impact was captured by adjustments in the temporal variance. These findings indicate that precipitation and not evapotranspiration variability dominates the multi-scaling properties of soil moisture variability consistent with prior climate model simulations. Furthermore, the soil moisture memory inferred by the annual peak of soil moisture (340 d) is consistent with climate model simulations, while the memory evaluated from the loss function of a linearized mass balance approach leads to a smaller value (50 d), highlighting the effect of weak non-stationarity on soil moisture variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Enhanced Curie temperature and piezoelectric properties of (Ba0.85Ca0.15)(Zr0.10Ti0.90)O3 lead-free ceramics after the addition of LiTaO3

Highlights: • The Curie temperature and piezoelectric properties of BCZT ceramics can be obviously enhanced by the addition of LiTaO{sub 3}. • The Curie temperature of (Ba{sub 0.85}Ca{sub 0.15})(Zr{sub 0.10}Ti{sub 0.90})O{sub 3} ceramics improved from 93 ℃ to 102 ℃. • (Ba{sub 0.85}Ca{sub 0.15})(Zr{sub 0.10}Ti{sub 0.90})O{sub 3} ceramic with x = 0.3 mol.% LiTaO{sub 3} demonstrates optimal piezoelectric properties. • The giant electrostrictive coefficients (Q{sub 33} ≈ 0.040-0.050 m{sup 4}/C{sup 2}) were also obtained in LT-doped BCZT ceramics. - Abstract: Polycrystalline (Ba{sub 0.85}Ca{sub 0.15})(Zr{sub 0.10}Ti{sub 0.90})O{sub 3}–xLiTaO{sub 3} ceramics were designed and synthesized using a solid-state reaction to improve both the Curie temperature and the electrical properties of (Ba{sub 0.85}Ca{sub 0.15})(Zr{sub 0.10}Ti{sub 0.90})O{sub 3} lead-free piezoelectric ceramics. The effect that the addition of LiTaO{sub 3} has on the structure and electrical properties of BCZT ceramics was studied systemically. The results show that the Curie temperature and the piezoelectric properties of BCZT can be substantially enhanced by adding LiTaO{sub 3.} The Curie temperature increased from 93 °C to 102 °C after adding LT of 0.3 mol.%. X-ray diffraction and Raman spectral analysis of the ceramics reveal the coexistence of orthorhombic (O) and tetragonal (T) phases. This coexistence of O and T phases at room temperature helps improve the ferroelectric and piezoelectric properties. The ceramic with x = 0.3 mol.% exhibits the highest values for d{sub 33} = 433 pC/N, d{sub 33}{sup *} = 858 pm/V (at 1 kV/mm) and k{sub p} = 44.6%. Furthermore, giant electrostrictive coefficients (Q{sub 33} ≈ 0.040–0.050 m{sup 4}/C{sup 2}) were also obtained for these LT-doped BCZT ceramics. These properties confirm that BCZT-xLT is a promising candidate system for lead-free piezoelectric ceramic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Quantification of dissolved metals in high-pressure CO 2 -water solutions by underwater laser-induced breakdown spectroscopy

Underwater laser-induced breakdown spectroscopy has been employed for the measurement of dissolved metals (Mg, Ca, Sr, Ba and Mn) in high-pressure CO 2 -water solutions. The CO 2 pressure was varied over the range from 10 to 400 bars and the concentrations of Mg, Ca, Sr, Ba and Mn were determined by spectral analysis and establishing the calibration curves. Limit of detection (LOD) for Mg, Ca, Sr, Ba, and Mn at 10 bars were found to be 31.7 ppm, 2.5 ppm, 3.3 ppm, 4.4 ppm, and 10.5 ppm, respectively. The LOD for Mg, Ca, Sr, and Ba were unaffected by the pressure however, a 2-fold decrease in LOD of Mn was observed with an increasing pressure from 10 to 400 bars. The results demonstrate that low-ppm range concentrations of Mg, Ca, Sr, Ba and Mn can be precisely measured in CO 2 -charged water at varied pressure conditions by using underwater LIBS. The study has implications in monitoring of CO 2 leak in carbon sequestration.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ocean circulation and climate variability in the northern South China Sea during the Greek Minimum derived from coral Δ 14 C and Sr/Ca records

Ocean circulation transports heat, salt and nutrients, and has profound impacts on the marine environment and climate change. However, the seasonal to centennial variations of the paleocirculation of the South China Sea (SCS) and their driving forces are still unclear due to limited records. Here we reconstructed a high-resolution Δ 14 C record of a coral from Sanya to investigate the seasonal variations of the SCS ocean circulation around 2300 cal yr BP during a grand solar minimum (GSM) period. The seasonal Δ 14 C variability shows the influence of coastal upwelling caused by the East Asian Summer Monsoon (EASM) in summer and the effect of water intrusion from the western Pacific Ocean driven by the Kuroshio Intrusion (KI) in winter. Here we compiled the marine radiocarbon reservoir correction (ΔR) records since 2500 cal yr BP, which indicate a gradual decrease of upwelling significantly correlated with the EASM. Comparisons with other climate records suggest that both the EASM and KI may regulate the ocean circulation variability on centennial time scales. As a good index of the sea surface temperature (SST), our Sr/Ca record and spectral analysis results show a low temperature and a low frequency of El Niño-Southern Oscillation (ENSO) events around 2300 cal yr BP. Moreover, the composite coral Sr/Ca-SST and ENSO index records since 2500 cal yr BP show relatively low SST and weak ENSO during GSMs, supporting the modulation of tropical SST and ENSO by solar activity. Our study has provided high-resolution proxy data and revealed the driving forces of ocean circulation and climate change in the SCS at multiple time scales, which should be considered in further modeling work.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Hyperfine structure and isotope shifts of xenon measured for near-infrared transitions with Doppler-free saturated absorption spectroscopy

Hyperfine structure and isotope shifts of Xe were investigated with Doppler-free saturated absorption spectroscopy for all transitions in the 820-841 nm spectral interval. The Xe samples were commercial gases of natural isotopic abundances. The measurements were performed by employing a widely tunable narrow line Ti:sapphire laser. The hyperfine structures for 129 Xe and 131 Xe were well resolved. For the transitions with the wavelengths in vacuum near 820.860 nm and 841.150 nm also isotope shifts of the even isotopes were clearly observed. The modeling of the shapes of the observed absorption lines qualitatively reproduces experimental spectral profiles. The measured absorption peaks of the hyperfine structure and isotope shifts of Xe isotopes present characteristic spectral fingerprints for their identification. Eventually, quantitative spectral analysis will provide isotopic abundances of natural, as well as radioactive Xe gas samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A Mössbauer spectral study of degradation in La 0.58 Sr 0.4 Fe 0.5 Co 0.5 O 3–x after long-term operation in solid oxide electrolysis cells

Here, degradation processes of oxygen electrodes in solid oxide electrolysis cells (SOECs) were studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and Mössbauer spectroscopy. La 0.58 Sr 0.4 Fe 0.5 Co 0.5 O 3–x (LSCF) anodes (oxygen electrode) were analyzed after different long-term operations durations of 1774, 6100 and 9000 h. The results were compared with a cell in the initial state. Besides the LSCF anode, the SOECs were composed of a Ce 0.8 Gd 0.2 O 1.9 barrier layer between the anode and electrolyte, yttria-stabilized zirconia (YSZ) as electrolyte and Ni-YSZ as cathode (hydrogen electrode). Mössbauer spectra of the iron-containing anode were acquired in order to determine the alteration of the iron oxidation state and its local environment during operation. Mössbauer spectroscopy yields indirect information about the degradation mechanism, especially in combination with SEM, TEM, and XRD. XRD and TEM revealed the appearance of Co 3 O 4 during the SOEC operation and SEM analyses confirmed the formation of SrZrO 3 at the electrode/electrolyte interface. The spectral analysis confirmed the reduction of iron from Fe(IV) to Fe(III) in LSCF after long-term operation. The fraction of Fe(IV) in the electrode decreased with time and 18, 15, 13 and 11% were obtained for 0, 1774, 6100, and 9000 h of operation, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Synchrotron infrared nano-spectroscopy and -imaging

Infrared (IR) spectroscopy has evolved into a powerful analytical technique to probe molecular and lattice vibrations, low-energy electronic excitations and correlations, and related collective surface plasmon, phonon, or other polaritonic resonances. In combination with scanning probe microscopy, near-field infrared nano-spectroscopy and -imaging techniques have recently emerged as a frontier in imaging science, enabling the study of complex heterogeneous materials with simultaneous nanoscale spatial resolution and chemical and quantum state spectroscopic specificity. Here, we describe synchrotron infrared nano-spectroscopy (SINS), which takes advantage of the low-noise, broadband, high spectral irradiance, and coherence of synchrotron infrared radiation for near-field infrared measurements across the mid- to far-infrared with nanometer spatial resolution. This powerful combination provides a qualitatively new form of broadband spatio-spectral analysis of nanoscale, mesoscale, and surface phenomena that were previously difficult to study with IR techniques, or even any form of micro-spectroscopy in general. We review the development of SINS, describe its technical implementations, and highlight selected examples representative of the rapidly growing range of applications in physics, chemistry, biology, materials science, geology, and atmospheric and space sciences.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Simultaneous direct measurements of concentration and velocity in the Richtmyer–Meshkov instability

The Richtmyer–Meshkov instability (RMI) is experimentally investigated in a vertical shock tube using a broadband initial condition imposed on an interface between a helium–acetone mixture and argon (Atwood number $A\approx 0.7$ ). In the present work, a shear layer is introduced at the interface to serve as a statistically repeatable, broadband initial condition to the RMI, and the density interface is accelerated by either an $M=1.6$ or $M=2.2$ planar shock wave. The development of the ensuing mixing layer is investigated using simultaneous planar laser-induced fluorescence (PLIF) and particle image velocimetry (PIV). PLIF images are processed to reveal the light-gas mole fraction, while PIV particle image pairs yield corresponding two-component planar velocity results. Field structure and distribution are explored through probability density functions (PDFs), and a decomposition is performed on concentration and velocity results to obtain a mean flow field and define fluctuations. Simultaneous concentration and velocity field measurements allow – for the first time in this regime – experimentally determined turbulence quantities such as Reynolds stresses, turbulent mass-flux velocities and turbulent kinetic energy to be obtained. We show that by the latest times the mixing layer has passed the turbulent threshold, and there is evidence of turbulent mixing occurring sooner for the higher Mach number case. Interface measurements show nonlinear growth with a power-law fit to the thickness data, and that integral measurements of mixing layer thickness are proportional to threshold measurements. Spectral analysis demonstrates the emergence of an inertial range with a slope ${\sim}k^{-5/3}$ when considering both density and velocity effects in planar turbulent kinetic energy (TKE) measurements.

Mechanics↗
DOE OSTI2024

Reynolds-number scaling of wall-pressure–velocity correlations in wall-bounded turbulence

Wall-pressure fluctuations are a practically robust input for real-time control systems aimed at modifying wall-bounded turbulence. The scaling behaviour of the wall-pressure–velocity coupling requires investigation to properly design a controller with such input data so that it can actuate upon the desired turbulent structures. A comprehensive database from direct numerical simulations (DNS) of turbulent channel flow is used for this purpose, spanning a Reynolds-number range$Re_\tau \approx 550\unicode{x2013}5200$. Spectral analysis reveals that the streamwise velocity is most strongly coupled to the linear term of the wall pressure, at a Reynolds-number invariant distance-from-the-wall scaling of$\lambda _x/y \approx 14$(and$\lambda _x/y \approx 8$for the wall-normal velocity). When extending the analysis to both homogeneous directions in$x$and$y$, the peak coherence is centred at$\lambda _x/\lambda _z \approx 2$and$\lambda _x/\lambda _z \approx 1$for$p_w$and$u$, and$p_w$and$v$, respectively. A stronger coherence is retrieved when the quadratic term of the wall pressure is concerned, but there is only little evidence for a wall-attached-eddy type of scaling. An experimental dataset comprising simultaneous measurements of wall pressure and velocity complements the DNS-based findings at one value of$Re_\tau \approx 2$k, with ample evidence that the DNS-inferred correlations can be replicated with experimental pressure data subject to significant levels of (acoustic) facility noise. It is furthermore shown that velocity-state estimations can be achieved with good accuracy by including both the linear and quadratic terms of the wall pressure. An accuracy of up to 72 % in the binary state of the streamwise velocity fluctuations in the logarithmic region is achieved; this corresponds to a correlation coefficient of$\approx$0.6. This thus demonstrates that wall-pressure sensing for velocity-state estimation – e.g. for use in real-time control of wall-bounded turbulence – has merit in terms of its realization at a range of Reynolds numbers.

Mechanics↗
DOE OSTI2026

Investigating ultrafine aerosol turbulent fluxes during atmospheric new particle formation events

New particle formation (NPF) is an important source of atmospheric aerosols, yet quantitatively predicting its occurrence remains challenging, partly because ground-based measurements cannot capture NPF accurately if they occur in the upper atmosphere. While observations have confirmed the presence of new particles near the top of the planetary boundary layer (PBL), their origins and the direction of their vertical transport have remained ambiguous. Here, we propose and validate an analytical framework using airborne eddy-covariance (EC) and continuous wavelet transform (CWT) to directly quantify the vertical flux of newly formed particles and determine its dominant vertical transportation direction. Analyzing data from a dedicated airborne campaign over the Southern Great Plains, we observed a persistent and strong downward particle flux during NPF events, with a mean value of 133.8 cm?3 m s?¹ downward flux in the entrainment zone, whereas fluxes on non-NPF days were negligible. Our spectral analysis further confirms that these directional fluxes can be reliably captured using standard 1 Hz aerosol instrumentation. These findings suggest that new particle formation, driven by the entrainment of air from the overlying residual/stable layer during PBL growth, is a significant and potentially understudied source of boundary layer aerosols. The framework presented here provides a methodology to correctly attribute NPF events to specific altitudes, thereby improving the mechanistic understanding required for accurate atmospheric models.

Zhang, Ruoyu↗
DOE OSTI2020

Accuracy in Resolving the First Hydration Layer on a Transition-Metal Oxide Surface: Experiment (AP-XPS) and Theory

Understanding the equilibrium conditions at the metal oxide/aqueous interface is a key component toward visualizing the structure of water in confined environments and differentiating the catalytic activity of transition-metal oxides. While ambient pressure X-ray photoelectron spectroscopy (AP-XPS) has been the primary technique to investigate the formation of a hydration layer on many surfaces, results over the extended relative humidity (RH) range accessible experimentally have not been compared quantitatively to theoretical predictions. With the use of first-principles theoretical methods and accumulated knowledge of AP-XPS spectral analysis, we do so here for a model surface, TiO 2 -terminated undoped SrTiO 3 (100) (STO). The measured distribution of OH and H 2 O coverages from vacuum up to the first hydration layer is in good agreement with a static density functional theory (DFT) configuration involving partial dissociation of H 2 O per Ti-atom mediated by H-bonding. Furthermore, ab initio molecular dynamics (AIMD) simulations at 300 K for select coverages (1/4, 1/2, and 1 ML) test the role of fluctuations and entropy in the competition between adsorption and dissociation with coverage. This comparison between theory and experiment for OH and H 2 O coverages on STO provides a foundation for a more quantitative assessment of the first hydration layer and associated competition between adsorption, dissociation, and H-bonding on transition-metal oxide surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Lifetime Enhancement of Visible Light Induced Photocharges in Tungsten and Nitrogen in situ Codoped TiO 2 :WN Thin Films

We report on one-step in situ codoped TiO2 thin films synthesized by cosputtering. The purpose of this acceptor-donor passivated codoping approach is to overcome the optoelectronic limitations that arise for monodoped TiO2 in photocatalytic applications. To evaluate these added benefits, the TiO2:WN thin films were characterized by different techniques. X-ray diffraction patterns and X-ray photoelectron spectral analysis revealed that both N and W dopants are mostly present in the desired substitutional locations. Additionally, the codoping approach was found to reduce the internal strain and defect density of the TiO2:WN films as compared to their monodoped TiO2:N counterparts. This defect reduction is confirmed via photocharge lifetime variation obtained using visible light flash photolysis time-resolved microwave conductivity measurements (FP-TRMC). Photocharge lifetime analysis indicated the presence of three distinct decay processes: charge trapping, recombination, and surface reactions. These characteristic lifetimes of the codoped TiO2:WN films (i.e., 0.08, 0.75, and 11.5 us, respectively) were found to be about double those of their nitrogen monodoped TiO2:N counterparts (i.e., 0.03, 0.35, and 6.8 us), quantitatively confirming the effective passivating outcome of the tungsten-nitrogen codoping approach developed here. The practicality of this method was confirmed by integrating the TiO2:WN films as photoanodes for the electro-photocatalytic, solar light driven degradation of a real pollutant (i.e., atrazine). A significant increase in the degradation kinetics, leading to a 4-fold increase in the pseudo-first-order degradation constant for the optimally doped TiO2:WN photoanodes (0.106 min-1) from the undoped TiO2-x ones (0.026 min-1), is a direct consequence of the increased photocharge lifetimes in tandem with visible light photosensitivity.

14 SOLAR ENERGY↗
DOE OSTI2024

Interfacial Nanostructure and Hydrogen Bond Networks of Choline Chloride and Glycerol Mixtures Probed with X-ray and Vibrational Spectroscopies

The molecular distribution at the liquid-vapor interface and evolution of the hydrogen bond interactions in mixtures of glycerol and choline chloride are investigated using X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy. Nanoscale depth profiles of supersaturated deep eutectic solvent (DES) mixtures up to ~2 nm measured by ambient-pressure XPS show the enhancement of choline cation (Ch + ) concentration by a factor of 2 at the liquid-vapor interface compared to the bulk. In addition, Raman spectral analysis of a wide range of DES mixtures reveals the conversion of gauche-conformer Ch + into the anti-conformer in relatively lower ChCl concentrations. Finally, the depletion of Ch + from the interface (probing depth = 0.4 nm) is demonstrated by aerosol-based velocity map imaging XPS measurements of glyceline and water mixtures. The nanostructure of liquid-vapor interfaces and structural rearrangement by hydration can provide critical insight into the molecular origin of the deep eutectic behavior and gas-capturing application of DESs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering

A strategy for determining the size polydispersity of systems from their small angle coherent scattering is outlined. Here, using the method of moment expansion, we show that the various central moments representing the average particle size, variance of particle size, and skewness of size distribution function (SDF) for polydisperse systems can be extracted from spectral analysis without bias. When the degree of polydispersity is moderate, SDF can be further reconstructed based on the maximum entropy principle. Numerical benchmarking of a model study over a wide range of size nonuniformity demonstrates the validity of this analytical approach for quantifying the size distribution of general soft matter systems in a model-free manner. Furthermore, the efficacy of this method was validated by successfully applying it to the fitting of small-angle neutron scattering data obtained from L64 Pluronic micelles using various form factor models. The numerical and experimental verification underscores the reliability and versatility of this method in accurately characterizing the size distribution of complex soft matter systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗