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At least 343 records · Page 19

Modeling of the SiC chemical vapor deposition process and comparison with experimental results

A model of the NASA Lewis SiC CVD process is described, and the results presented. A key feature of the model is the direct coupling of gas-phase chemical kinetics with diffusion. A deposition chemistry model using reactive sticking coefficients for each gas-phase species provides the diffusion boundary conditions. SiC deposition rates predicted by the model agree reasonably well with experimentally observed rates.

Annen, K. D.↗

Planetary Geophysics and Tectonics

Research supported by grant NAGW-1928 has addressed a variety of problems related to planetary evolution. One important focus has been on questions related to the role of chemical buoyancy in planetary evolution with application to both Venus and the Moon. We have developed a model for the evolution of the Moon (Hess and Parmentier, 1995) in which dense, highly radioactive, late stage magma ocean cumulates sink forming a core. This core heats the overlying, chemically layered mantle giving rise to a heated, chemically well-mixed layer that thickens with time. This Mixed layer eventually becomes hot enough and thick enough that its top begins to melt at a pressure low enough that melt is buoyant, thus creating mare basalts from a high pressure source of the correct composition and at an appropriate time in lunar evolution. In work completed during the last year, numerical experiments on convection in a chemically stably stratified fluid layer heated from below have been completed. These results show us how to calculate the evolution of a mixed layer in the Moon, depending on the heat production in the ilmenite- cumulate core and the chemical stratification of the overlying mantle. Chemical stratification of the mantle after its initial differentiation is would trap heat in the deep interior and prevent the rapid rise of plumes with accompanying volcanism. This trapping of heat in the interior can explain the thickness of the lunar lithosphere as a function of time as well as the magmatic evolution. We show that heat transported to the base of the lithosphere at a rate determined by current estimates of radioactivity in the Moon would not satisfy constraints on elastic lithosphere thickness from tectonic feature associated with basin loading. Trapping heat at depth by a chemically stratified mantle may also explain the absence of global compressional features on the surface that previous models predict for an initially hot lunar interior. For Venus, we developed a model in which the chemical buoyancy of crust and a depleted mantle layer stabilizes the lithosphere for long periods of time and provides a mechanism of episodic planetary evolution (Parmentier and Hess, 1992). Continued thickening of a residual depleted mantle layer eventually suppresses pressure release melting and the creation of depleted mantle. Continued cooling then allows the lithosphere to become heavier than the underlying hotter, undepleted mantle. This repeated instability can occur on time scales appropriate for episodic global resurfacing on Venus. We have also examined the role of the gabbro-eclogite phase transformation on crust and lithosphere stability and as a mechanism of crustal recycling in the absence of plate tectonics. Our work thus far concentrates on the scale of instability that would occur due to cooling or crustal thickening associated with horizontal shortening. Whether repeated overturn can explain the evolution of Venus depends in part on whether sufficient heat transfer can occur between overturns and on constraints provided by understanding observed surface features and evolution.

Parmentier, E. M.↗

Tailoring electrophotonic capabilities of atomically thin GeS through controlled organometallic intercalation

The unique structure of van der Waals materials facilitates a robust mechanism for precise control of physical properties. In this study, we present a comprehensive analysis based on the intercalation of organometallics to modulate the optoelectronic behavior of two-dimensional germanium sulfide (GeS). Advanced computational exploration reveals significant and tunable features in the intercalated material. Additionally, the weak chemical interactions between organometallics and GeS support the electric-field-mediated drift and charge–discharge processes in intercalants. Controlling the concentration of organometallics in this manner enables the dynamic emergence of novel characteristics post-intercalation. These include flatbands near the Fermi level, significant enhancement of carrier mobility, and a magnetic ground state that is atypical for pristine GeS. Our findings demonstrate that organometallic intercalation offers a powerful strategy for tailoring the optoelectronic and magnetic characteristics of GeS, paving the way for harnessing emerging features for applications in next-generation devices.

Physics↗

Paleomagnetic systematics of ordinary chondrites

The investigation shows that the decrease in intensity and the increase in stability of natural remanent magnetization (NRM) to alternating field (AF) demagnetization roughly parallel the decrease in Ni-Fe metal content and the corresponding enrichment of the metal phases in Ni. The stability of NRM within a chemical type appears to decrease with increasing degree of metamorphism, a feature interpretable in terms of composition, size, and shape of metal grains. Paleofield intensities required to imprint the NRM as thermo-chemical remanence are in the range from 0.01 to 0.3 Oe.

Brecher, A.↗

Detailed Infrared Study of Amorphous to Crystalline Propionitrile Ices Relevant to Observed Spectra of Titan's Stratospheric Ice Clouds

We have conducted a comprehensive study of propionitrile (C2H5CN) ice from the amorphous to crystalline phase in order to provide detailed information on this specific cyanide, which may potentially contribute to the chemical composition of the Haystack ice cloud observed in Titan’s stratosphere by the Cassini Composite InfraRed Spectrometer (CIRS). Infrared transmission spectra of thin films of pure propionitrile ices deposited at low temperature (30 – 160 K) were collected from 50 cm(exp -1) to 11700 cm(exp -1) (200 – 0.85 μm). The far-infrared spectral region was specifically targeted to compare with CIRS far-infrared limb spectra. The temperature and time evolution of C2H5CN ice was thoroughly investigated to better understand discrepancies reported in previously published laboratory studies on the crystalline phase of C2H5CN. Specifically, we observe peculiar temperature and time-driven ice phase transitions, revealed by significant spectral variations in the ice, which stabilizes once a complete crystalline phase is achieved. From these results, the crystalline phase of propionitrile ice was identified at deposition temperatures greater than or equal to 135 K and less than 140 K. Our findings corroborate previous studies that ruled out pure propionitrile ice as the sole chemical identity of Titan’s observed Haystack emission feature. As a result, we have initiated co-deposition experiments that incorporate mixtures of Titan relevant organics, many of which have corresponding vapors that are abundantly present in Titan's stratosphere. In this paper, we present the result of one example of a co-deposited trinary ice mixture containing 16% hydrogen cyanide (HCN), 23% C2H5CN, and 61% benzene (C6H6). Although this co-condensed ice mixture is the best fit thus far obtained to match the broad width of the Haystack, it is still not the appropriate chemical candidate. However, it reveals an intriguing result: the strong lattice mode of pure C2H5CN ice is drastically altered by the surrounding molecules as a result of mixing in a co-condensed phase. The laboratory results reported here on propionitrile ice may help to further constrain the chemical identification of Titan’s stratospheric Haystack ice cloud, as well as improve on the current state of knowledge of Titan's stratospheric ice cloud chemistry.

Delphine Nna-Mvondo↗

Detailed Infrared Study of Amorphous to Crystalline Propionitrile Ices Relevant to Observed Spectra of Titan's Stratospheric Ice Clouds

We have conducted a comprehensive study of propionitrile (C2H5CN) ice from the amorphous to crystalline phase in order to provide detailed information on this specific cyanide, which may potentially contribute to the chemical composition of the Haystack ice cloud observed in Titan's stratosphere by the Cassini Composite InfraRed spectrometer (CIRS). Infrared transmission spectra of thin films of pure propionitrile ices deposited at low temperature (30–160 K) were collected from 50 cm(exp −1) to 11,700 cm(exp −1) (200–0.85 μm). The far-infrared spectral region was specifically targeted to compare with CIRS far-infrared limb spectra. The temperature and time evolution of C2H5CN ice was thoroughly investigated to better understand discrepancies reported in previously published laboratory studies on the crystalline phase of C2H5CN. Specifically, we observe peculiar temperature and time-driven ice phase transitions, revealed by significant spectral variations in the ice, which stabilizes once a complete crystalline phase is achieved. From these results, the crystalline phase of propionitrile ice was identified at deposition temperatures greater than or equal to 135 K and <140 K. Our findings corroborate previous studies that ruled out pure propionitrile ice as the sole chemical identity of Titan's observed Haystack emission feature. In order to understand and identify the Haystack cloud, we have initiated co-deposition experiments that incorporate mixtures of Titan-relevant organics, many of which have corresponding vapors that are abundantly present in Titan's stratosphere. In this paper, we present the result of one example of a co-deposited ternary ice mixture containing 16% hydrogen cyanide (HCN), 23% C2H5CN, and 61% benzene (C6H6). Although this co-condensed ice mixture is the best fit thus far obtained to match the broad width of the Haystack, it is still not the appropriate chemical candidate. However, it reveals an intriguing result: the strong lattice mode of pure C2H5CN ice is drastically altered by the surrounding molecules as a result of mixing in a co-condensed phase. The laboratory results reported here on propionitrile ice may help to further constrain the chemical identification of Titan's stratospheric Haystack ice cloud, as well as improve on the current state of knowledge of Titan's stratospheric ice cloud chemistry.

Delphine Nna-Mvondo↗

Detailed Infrared Study of Amorphous to Crystalline Propionitrile Ices Relevant to Observed Spectra of Titan's Stratospheric Ice Clouds

We have conducted a comprehensive study of propionitrile (C2H5CN) ice from the amorphous to crystalline phase in order to provide detailed information on this specific cyanide, which may potentially contribute to the chemical composition of the Haystack ice cloud observed in Titan's stratosphere by the Cassini Composite InfraRed Spectrometer (CIRS). Infrared transmission spectra of thin films of pure propionitrile ices deposited at low temperature (30-160 K) were collected from 50 cm1 to 11,700 cm1 (200-0.85 m). The far-infrared spectral region was specifically targeted to compare with CIRS far-infrared limb spectra. The temperature and time evolution of C2H5CN ice was thoroughly investigated to better understand discrepancies reported in pre- viously published laboratory studies on the crystalline phase of C2H5CN. Specifically, we observe peculiar temperature and time-driven ice phase transitions, revealed by significant spectral variations in the ice, which stabilizes once a complete crystalline phase is achieved. From these results, the crystalline phase of propionitrile ice was identified at deposition temperatures greater than or equal to 135 K and < 140 K. Our findings corro- borate previous studies that ruled out pure propionitrile ice as the sole chemical identity of Titan's observed Haystack emission feature. In order to understand and identify the Haystack cloud, we have initiated co-de- position experiments that incorporate mixtures of Titan-relevant organics, many of which have corresponding vapors that are abundantly present in Titan's stratosphere. In this paper, we present the result of one example of a co-deposited ternary ice mixture containing 16% hydrogen cyanide (HCN), 23% C2H5CN, and 61% benzene (C6H6). Although this co-condensed ice mixture is the best fit thus far obtained to match the broad width of the Haystack, it is still not the appropriate chemical candidate. However, it reveals an intriguing result: the strong lattice mode of pure C2H5CN ice is drastically altered by the surrounding molecules as a result of mixing in a co- condensed phase. The laboratory results reported here on propionitrile ice may help to further constrain the chemical identification of Titan's stratospheric Haystack ice cloud, as well as improve on the current state of knowledge of Titan's stratospheric ice cloud chemistry.

Nna-Mvondo, Delphine↗

Chemical order-disorder nanodomains in Fe 3 Pt bulk alloy

Chemical ordering is a common phenomenon and highly correlated with the properties of solid materials. By means of the redistribution of atoms and chemical bonds, it invokes an effective lattice adjustment and tailors corresponding physical properties. To date, however, directly probing the 3D interfacial interactions of chemical ordering remains a big challenge. In this work, we deciphered the interlaced distribution of nanosized domains with chemical order/disorder in Fe 3 Pt bulk alloy. HAADF-STEM images evidence the existence of such nanodomains. The reverse Monte Carlo method with the X-ray pair distribution function data reveal the 3D distribution of local structures and the tensile effect in the disordered domains at the single-atomic level. The chemical bonding around the domain boundary changes the bonding feature in the disordered side and reduces the local magnetic moment of Fe atoms. This results in a suppressed negative thermal expansion and extended temperature range in Fe 3 Pt bulk alloy with nanodomains. Our study demonstrates a local revelation for the chemical order/disorder nanodomains in bulk alloy. The understanding gained from atomic short-range interactions within the domain boundaries provides useful insights with regard to designing new functional compounds.

36 MATERIALS SCIENCE↗

Searching for Milky Way twins: Radial abundance distribution as a strict criterion

We search for Milky Way-like galaxies among a sample of approximately 500 galaxies. The characteristics we considered of the candidate galaxies are the following: stellar mass M $\star$ , optical radius R 25 , rotation velocity V rot , central oxygen abundance (O/H) 0 , and abundance at the optical radius (O/H) R 25 . If the values of R 25 and M $\star$ of the galaxy were close to that of the Milky Way, then the galaxy was referred to as a structural Milky Way analogue (sMWA). The oxygen abundance at a given radius of a galaxy is defined by the evolution of that region (astration level, that is, the fraction of gas converted into stars, as well as gas exchange with the surroundings), and we then assumed that the similarity of (O/H) 0 and (O/H) R 25 in two galaxies suggests a similarity in their (chemical) evolution. If the values of (O/H) 0 and (O/H) R 25 in the galaxy were close to that of the Milky Way, then the galaxy was referred to as an evolutionary Milky Way analogue (eMWA). If the galaxy was simultaneously an eMWA and sMWA, then the galaxy was considered a Milky Way twin. We find that the position of the Milky Way on the (O/H) 0 –(O/H) R 25 diagram shows a large deviation from the general trend in the sense that the (O/H) R 25 in the Milky Way is appreciably lower than in other galaxies of similar (O/H) 0 . This feature of the Milky Way evidences that its (chemical) evolution is not typical. We identify four galaxies (NGC 3521, NGC 4651, NGC 2903, and MaNGA galaxy M-8341-09101) that are simultaneously sMWA and eMWA and can therefore be considered as Milky Way twins. In previous studies, Milky Way-like galaxies were selected using structural and morphological characteristics, that is, sMWAs were selected. We find that the abundances at the centre and at the optical radius (evolutionary characteristics) provide a stricter criterion for selecting real Milky Way twins.

79 ASTRONOMY AND ASTROPHYSICS↗

Global transcriptome profile of the developmental principles of in vitro iPSC-to-motor neuron differentiation

Abstract Background Human induced pluripotent stem cells (iPSC) have opened new avenues for regenerative medicine. Consequently, iPSC-derived motor neurons have emerged as potentially viable therapies for spinal cord injuries and neurodegenerative disorders including Amyotrophic Lateral Sclerosis. However, direct clinical application of iPSC bears in itself the risk of tumorigenesis and other unforeseeable genetic or epigenetic abnormalities. Results Employing RNA-seq technology, we identified and characterized gene regulatory networks triggered by in vitro chemical reprogramming of iPSC into cells with the molecular features of motor neurons (MNs) whose function in vivo is to innervate effector organs. We present meta-transcriptome signatures of 5 cell types: iPSCs, neural stem cells, motor neuron progenitors, early motor neurons, and mature motor neurons. In strict response to the chemical stimuli, along the MN differentiation axis we observed temporal downregulation of tumor growth factor-β signaling pathway and consistent activation of sonic hedgehog, Wnt/β-catenin, and Notch signaling. Together with gene networks defining neuronal differentiation (neurogenin 2, microtubule-associated protein 2, Pax6, and neuropilin-1), we observed steady accumulation of motor neuron-specific regulatory genes, including Islet-1 and homeobox protein HB9. Interestingly, transcriptome profiling of the differentiation process showed that Ca 2+ signaling through cAMP and LPC was downregulated during the conversion of the iPSC to neural stem cells and key regulatory gene activity of the pathway remained inhibited until later stages of motor neuron formation. Pathways shaping the neuronal development and function were well-represented in the early motor neuron cells including, neuroactive ligand-receptor interactions, axon guidance, and the cholinergic synapse formation. A notable hallmark of our in vitro motor neuron maturation in monoculture was the activation of genes encoding G-coupled muscarinic acetylcholine receptors and downregulation of the ionotropic nicotinic acetylcholine receptors expression. We observed the formation of functional neuronal networks as spontaneous oscillations in the extracellular action potentials recorded on multi-electrode array chip after 20 days of differentiation. Conclusions Detailed transcriptome profile of each developmental step from iPSC to motor neuron driven by chemical induction provides the guidelines to novel therapeutic approaches in the re-construction efforts of muscle innervation.

59 BASIC BIOLOGICAL SCIENCES↗

Detailed infrared study of amorphous to crystalline propionitrile ices relevant to observed spectra of Titan's stratospheric ice clouds

We have conducted a comprehensive study of propionitrile (C2H5CN) ice from the amorphous to crystalline phase in order to provide detailed information on this specific cyanide, which may potentially contribute to the chemical composition of the Haystack ice cloud observed in Titan’s stratosphere by the Cassini Composite InfraRed Spectrometer (CIRS). Infrared transmission spectra of thin films of pure propionitrile ices deposited at low temperature (30 – 160 K) were collected from 50 cm-1 to 11,700 cm-1 (200 – 0.85 μm). The far-infrared spectral region was specifically targeted to compare with CIRS far-infrared limb spectra. The temperature and time evolution of C2H5CN ice was thoroughly investigated to better understand discrepancies reported in previously published laboratory studies on the crystalline phase of C2H5CN. Specifically, we observe peculiar temperature and time-driven ice phase transitions, revealed by significant spectral variations in the ice, which stabilizes once a complete crystalline phase is achieved. From these results, the crystalline phase of propionitrile ice was identified at deposition temperatures greater than or equal to 135 K and less than 140 K. Our findings corroborate previous studies that ruled out pure propionitrile ice as the sole chemical identity of Titan’s observed Haystack emission feature. As a result, we have initiated co-deposition experiments that incorporate mixtures of Titan-relevant organics, many of which have corresponding vapors that are abundantly present in Titan's stratosphere. In this paper, we present one example of a co-deposited trinary ice mixture containing 16% hydrogen cyanide (HCN), 23% C2H5CN, and 61% benzene (C6H6). Although this co-condensed ice mixture is a poor spectral match for the Haystack, it reveals an intriguing result: the strong lattice mode of pure C2H5CN ice is drastically altered by the surrounding molecules as a result of mixing in a co-condensed phase. The laboratory results reported here on propionitrile ice may help to further constrain the chemical identification of Titan’s stratospheric Haystack ice cloud, as well as improve on the current state of knowledge of Titan's stratospheric ice cloud chemistry.

Ices↗

The US Geological Survey, digital spectral reflectance library: version 1: 0.2 to 3.0 microns

We have developed a digital reflectance spectral library, with management and spectral analysis software. The library includes 500 spectra of 447 samples (some samples include a series of grain sizes) measured from approximately 0.2 to 3.0 microns. The spectral resolution (Full Width Half Maximum) of the reflectance data is less than or equal to 4 nm in the visible (0.2-0.8 microns) and less than or equal 10 nm in the NIR (0.8-2.35 microns). All spectra were corrected to absolute reflectance using an NBS Halon standard. Library management software lets users search on parameters (e.g. chemical formulae, chemical analyses, purity of samples, mineral groups, etc.) as well as spectral features. Minerals from sulfide, oxide, hydroxide, halide, carbonate, nitrate, borate, phosphate, and silicate groups are represented. X-ray and chemical analyses are tabulated for many of the entries, and all samples have been evaluated for spectral purity. The library also contains end and intermediate members for the olivine, garnet, scapolite, montmorillonite, muscovite, jarosite, and alunite solid-solution series. We have included representative spectra of H2O ice, kerogen, ammonium-bearing minerals, rare-earth oxides, desert varnish coatings, kaolinite crystallinity series, kaolinite-smectite series, zeolite series, and an extensive evaporite series. Because of the importance of vegetation to climate-change studies we have include 17 spectra of tree leaves, bushes, and grasses.

Clark, Roger N.↗

Monitoring the environment by remote sensing

Structural features of ecosystems, such as leaf area index, phytomass and canopy chemical contents, are beginning to be estimated from remotely sensed data. This development, in combination with ecological modeling, is permitting the estimation of functional features of ecosystems including primary productivity and nutrient cycling. Such techniques are also being applied to the problem of monitoring the effects of air or water pollutants on biota. Sensors that obtain data at a coarse spatial scale (1 km2 or more) are also permitting the observation of biospheric patterns at a large regional or global scale for the first time. When coupled with atmospheric measurements, field data and simulation models, such data may serve to address ecological processes, including pollution effects, at large regional or global scales.

Westman, Walter E.↗

Chemical Tuning Meets 2D Molecular Magnets

Two-dimensional (2D) magnets provoke a surge of interest in large anisotropy in reduced dimensions and are promising for next-generation information technology where dynamic magnetic tuning is essential. Until recently, the crucial metal-organic magnet Cr(pyz) 2 ∙xLiCl∙yTHF with considerable high coercivity and high-temperature magnetic order opens up a new platform to control magnetism in metal-organic materials at room temperature. Here we report an in-situ chemical tuning route to realize the controllable transformation of low-temperature magnetic order into room-temperature hard magnetism in Cr(pyz) 2 ∙xLiCl∙yTHF. The chemical tuning via electrochemical lithiation and solvation/desolvation exhibits continuously variable magnetic features from cryogenic magnetism to the room-temperature optimum performance of coercivity (H c ) of 8500 Oe and energy product of 0.6 MGOe. Such chemically flexible tunability of room-temperature magnetism is ascribed to the different degrees of lithiation and solvation that modify the stoichiometry and Cr-pyrazine coordination framework. Furthermore, the additively manufactured hybrid magnets show air stability and electromagnetic induction, providing potential applications. Our findings here suggest chemical tuning as a universal approach to control the anisotropy and magnetism of 2D hybrid magnets at room temperature, promising for data storage, magnetic refrigeration, and spintronics.

36 MATERIALS SCIENCE↗

The Divnoe meteorite: Petrology, chemistry, oxygen isotopes and origin

The Divnoe meteorite is an olivine-rich primitive achondrite with subchondritic chemistry and mineralogy. It has a granoblastic, coarse-grained, olivine groundmass (CGL: coarse-grained lithology) with relatively large pyroxene-plagioclase poiklitic patches (PP) and small fine-grained domains of an opaque-rich lithology (ORL). Both PP and ORL are inhomogeneously distributed and display reaction boundaries with the groundmass. Major silicates, olivine Fa(20-28) and orthopyroxyene Fs(20-28 Wo(0.5-2.5), display systematic differences in composition between CGL and ORL as well as a complicated pattern of variations within CGL. Accessory plagioclase has low K content and displays regular igneous zoning with core compositions An(40-45) and rims An(32-37). The bulk chemical composition of Divnoe is similar to that of olivine-rich primitive achondrites, except for a depletion of incompatible elements and minor enrichment of refractory siderophiles. Oxygen isotope compositions for whole-rock and separated minerals from Divnoe fall in a narrow range, with mean delta O-18 = +4.91, delta O-17 = +2.24, and Delta O-17 = -0.26 +/- 0.11. The isotopic composition is not within the range of any previously recognized group but is very close to that of the brachinites. To understand the origin of Divnoe lithologies, partial melting and crystallization were modelled using starting compositions equal to that of Divnoe and some chondritic meteorites. It was found that the Divnoe composition could be derived from a chondritic source region by approximately 20 wt% partial melting at Ta approximately 1300 C and log(fO2) = IW-1.8, followed by approximtely 60 wt% crystallization of the partial melt formed, and removal of the still-liquid portion of the partial melt. Removal of the last partial melt resulted in depletion of the Divnoe plagioclase in Na and K. In this scenario, CGL represents the residue of partial melting, and PP is a portion of the partial melt that crystallized in situ. The ORL was formed during the final stages of partial melting by reaction between gaseous sulfur and residual olivine in the source region. A prominent feature of Divnoe is fine micron-scale chemical variations within olivine grains, related to lamellar structures the olivines display. The origin of these structures is not known.

Petaev, M. I.↗

Quantum dynamical effects of vibrational strong coupling in chemical reactivity

Abstract Recent experiments suggest that ground state chemical reactivity can be modified when placing molecular systems inside infrared cavities where molecular vibrations are strongly coupled to electromagnetic radiation. This phenomenon lacks a firm theoretical explanation. Here, we employ an exact quantum dynamics approach to investigate a model of cavity-modified chemical reactions in the condensed phase. The model contains the coupling of the reaction coordinate to a generic solvent, cavity coupling to either the reaction coordinate or a non-reactive mode, and the coupling of the cavity to lossy modes. Thus, many of the most important features needed for realistic modeling of the cavity modification of chemical reactions are included. We find that when a molecule is coupled to an optical cavity it is essential to treat the problem quantum mechanically to obtain a quantitative account of alterations to reactivity. We find sizable and sharp changes in the rate constant that are associated with quantum mechanical state splittings and resonances. The features that emerge from our simulations are closer to those observed in experiments than are previous calculations, even for realistically small values of coupling and cavity loss. This work highlights the importance of a fully quantum treatment of vibrational polariton chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Extracting structural motifs from pair distribution function data of nanostructures using explainable machine learning

Characterization of material structure with X-ray or neutron scattering using e.g. Pair Distribution Function (PDF) analysis most often rely on refining a structure model against an experimental dataset. However, identifying a suitable model is often a bottleneck. Recently, automated approaches have made it possible to test thousands of models for each dataset, but these methods are computationally expensive and analysing the output, i.e. extracting structural information from the resulting fits in a meaningful way, is challenging. Our Machine Learning based Motif Extractor (ML-MotEx) trains an ML algorithm on thousands of fits, and uses SHAP (SHapley Additive exPlanation) values to identify which model features are important for the fit quality. We use the method for 4 different chemical systems, including disordered nanomaterials and clusters. ML-MotEx opens for a type of modelling where each feature in a model is assigned an importance value for the fit quality based on explainable ML.

36 MATERIALS SCIENCE↗

In Situ Chemical Monitoring and Imaging of Contents within Microfluidic Devices Having a Porous Membrane Wall Using Liquid Microjunction Surface Sampling Probe Mass Spectrometry

The ability to observe dynamic chemical processes (e.g., signaling, transport, etc.) in vivo or in situ using nondestructive chemical imaging opens a new door to understanding the complex dynamics of developing biological systems. With the advent of “biology-on-a-chip” devices has come the ability to monitor dynamic chemical processes in a controlled environment, using these engineered habitats to capture key features of natural systems while allowing visual observation of system development. Having the capability to spatially and temporally map the chemical signals within these devices may yield new insights into the forces that drive biosystem development. Here, a porous membrane sealed microfluidic device was designed to allow normal microfluidic operation while enabling continuous, location specific sampling and chemical characterization by liquid microjunction surface sampling probe mass spectrometry (LMJ-SSP MS). LMJ-SSP was used to extract fluids with nL-to-μL/min flow rates directly from selected areas of the microfluidic device without negatively impacting the device function. These extracts were subsequently characterized using MS. This technique was used to acquire MS images of the entirety of several multi-input microfluidic devices having different degrees of fluid mixing. LMJ-SSP MS imaging visualized the spatial distribution of chemical components within the microfluidic channels and could visualize chemical reactions occurring in the device. These microfluidic devices with a porous membrane wall are wholly compatible with the construction of biology-on-a-chip devices. This ultimately would enable correlation of biosystem physical structure with an evolving chemical environment

47 OTHER INSTRUMENTATION↗