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Fast and Universal Kohn-Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense Plasma

Understanding many processes, e.g., fusion experiments, planetary interiors, and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter and hot dense plasma. This complex state of matter consists of a transient mixture of degenerate and nearly free electrons, molecules, and ions. This regime challenges both experiment and analytical modeling, necessitating predictive ab initio atomistic computation, typically based on quantum mechanical Kohn-Sham density functional theory (KS-DFT). However, cubic computational scaling with temperature and system size prohibits the use of DFT through much of the warm dense matter regime. A recently developed stochastic approach to KS-DFT can be used at high temperatures, with the exact same accuracy as the deterministic approach, but the stochastic error can converge slowly and it remains expensive for intermediate temperatures (< 50 eV). Here we have developed a universal mixed stochastic-deterministic algorithm for DFT at any temperature. This approach leverages the physics of KS-DFT to seamlessly integrate the best aspects of these different approaches. We demonstrate that this method significantly accelerated self-consistent field calculations for temperatures from 3 to 50 eV, while producing stable molecular dynamics and accurate diffusion coefficients.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Qualitative Headspace GCMS Analysis of Lunar Regolith and Volatile Simulant Mixtures

Introduction: Future Artemis missions aim to return the volatile-bearing samples collected near lunar polar craters. We, as advanced curation scientists, are responsible for developing techniques and methodologies for preserving the integrity of returned samples and the science value those samples contain. The extent to which that preservation is possible, and the trade-offs preservation requires (e.g. monetary costs, sample volume limitations) all must be considered. Even less-than pristine volatile-bearing samples will be of tremendous value to the scientific community seeking to unravel the history of lunar surface volatiles and, more broadly, volatiles in the solar system. A sample collected on the lunar surface will experience at least five distinctive periods during which any changes here referred to as “alteration” will certainly occur at some scale: collection on the lunar surface; transportation back to Earth; long-term storage; curatorial processing; and allocation/distribution. The Planetary Exploration and Astromaterials Research Lab (PEARL) seeks to understand temperature and pressure effects on returned volatile samples by working with high-fidelity volatile-containing regolith simulants, setting the foundation for the future of cold curation. This abstract is focused on gas-surface interactions between LCROSS volatiles and readily available lunar regolith simulants. Experiments involved analyzing differences in headspace gas composition for various combinations of volatile and regolith simulants using gas chromatography/mass spectrometry (GC/MS). Experimental Procedure: The volatile simulants were chosen based on the molecules detected during the LCROSS mission.1 Stock solutions of condensed lunar volatile analytes were: methanol, 7 N ammonia in methanol, and 0.4% hydrogen sulfide in water. The regolith simulants used were primarily JSC-1A and NU-LHT-4M. Additional regolith simulant control studies were conducted with <150 μm sieved sand and KBr. A nested vial sample preparation approach separated the liquid stock solutions from the regolith, eliminating potential matrix effects between liquid and solid phases. Fifteen microliter aliquots of liquid volatile simulants were added to a 2 mL liquid GC vial and capped in atmosphere. An 18G needle punctured the 2 mL GC vial immediately before being transferred and sealed in a 20 mL GC vial containing 0-0.3 g of regolith simulant, see Figure 1. Separating the analytes ensures any changes observed in the total headspace gases is a result of gas-surface and/or gas-gas interactions. Equipment and Method: Initial GC/MS method development for the separation and identification of relevant headspace gases can be found in Amick, et al. 2023.2 The only hardware change is a different column: a TG-1701MS 30 m × 0.25 mm × 1.00 μm column. The vials were sampled at 10°C, room temperature (~25°C) and 50°C. Low temperature samples were kept in a chilled autosampler stage for at least 1 hour prior to sampling. High temperature samples were agitated at 50°C for 5 minutes immediately prior to injection onto the column. Headspace chromatograms were collected for each combination of temperature, regolith, and volatile simulant, including controls without one or both types of analytes, in triplicate. The chromatogram elution window for each analyte or significant atmospheric gas was identified using the peak mass spectrum cross-referenced with Figure 1.Picture of the nested vial set-up. a NIST MS library search. Each analyte peak was integrated after filtering the mass spectrum trace for the parent or most unique mass-to-charge ratio. For example, the mass-to-charge ratio used to identify, filter for, and integrate the carbon dioxide peak was centered around 44 m/z. Results: Figure 2 shows the integrated peak area for hydrogen sulfide in all combinations of regolith simulants, temperatures, and the addition of ammonia in methanol solution. Multiple repeat experiments with H2S and regolith simulants have confirmed hydrogen sulfide is removed from the headspace within 1 hour when exposed to JSC-1A, NU-LHT-4M and sand (not pictured). The consumption of H2S by lunar regolith simulants at different temperatures indicates surface chemistry will be an integral component in sample integrity and preservation. It is important to note that while the effect of surface chemistry on gaseous hydrogen sulfide is intriguing, further investigation into more chemically accurate regolith simulants is necessary and ongoing. The sulfur in hydrogen sulfide is in its most reduced state while off-the-shelf, terrestrially sourced JSC-1A and NU-LHT-4M are more oxidized than most lunar materials,3which likely leads to different oxidation-reduction reactions than would be expected in lunar regolith. Figure 3 shows the integrated peak area of carbon dioxide for each sample combination that contained ammonia in methanol solution. The addition of ammonia to the GC vials results in a consistent and reproducible decrease in carbon dioxide gas, even at 50°C. The effect became more pronounced when JSC-1A or NU-LHT-4M were present. This set of experiments demonstrated that the sample composition will affect the chemical and physical state of each component present. Future spectroscopic and microscopy experiments will be geared towards identifying the cause for the CO2(g) concentration decrease and the consumption of hydrogen sulfide. As cold and volatile curation scientists, this information provides necessary insight on how to appropriately handle and analyze volatile bearing returned samples, as well as predict the effect chemical composition has on the various sample phases we will analyze upon return to Earth. Unlike traditional curation of geologic materials, the molecules in a sample cannot be identified or processed using the naked eye or even an optical microscope. Volatile curation will require a combination of analytical techniques, including but not limited to highly sensitive gas and solid/condensed phase spectroscopy. This set of experiments has demonstrated the need for more detailed studies of volatile mixtures with mineralogically and geochemically analogous lunar regolith simulants to prepare for the curation of volatile-rich lunar samples from the south polar region of the Moon. References: [1] Colaprete, A., et al. (2010) Science, 330, (463-468). [2] Amick, C. L., et al.(2023) Houston, Texas, [3] Heiken, G. H., et al.(1991) (778-778)

Cecilia L Amick↗

Combustion Dynamics of a Propane–Air Gas Mixture when It Is Ignited by a Streamer Microwave Discharge

The results of experimental studies of combustion of propane–air gaseous mixture when it was ignited by a microwave discharge have been described. The mixture with different propane content fills a sealed radio-transparent tube placed along the axis of a focused linearly polarized quasi-optical microwave beam at atmospheric pressure. Multi-point ignition of the mixture is carried out near one end of the tube by a pulsed microwave discharge with a surface-developed streamer structure. The growth of gas pressure in the tube as propane burned was recorded in the experiments. The microwave pulse energy being invested in high-temperature discharge plasma has been estimated in them. The minimum percentage of propane in the mixture at which the microwave discharge ignites it has been determined in experiments. The time dependence of the pressure increase in the tube as the propane burns determines the combustion process dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Kinetics of SiC Formation on Graphite Using N{sub 2}-CO-SiO and N{sub 2}-CO-H{sub 2}-SiO Gas Mixtures

The formation of SiC on a graphite surface through the reaction between SiO gas and C was investigated. Experiments were conducted at 1843 K, 1873 K, and 1903 K (1570 °C, 1600 °C, and 1630 °C) under N{sub 2}-CO-SiO or N{sub 2}-CO-H{sub 2}-SiO gas mixture atmospheres. The formation rate of SiC on the graphite increased with the increasing temperature and with the decreasing partial pressure of CO gas. The forward (k{sub f}) and backward (k{sub b}) reaction rate constants of SiC formation with SiO gas were obtained as follows: lnk{sub f}(mol/cm{sup 2}⋅s⋅atm)=29.175−76,083/Tlnk{sub b}(mol/cm{sup 2}⋅s⋅atm)=53.518−129,072/TUnder the N{sub 2}-CO-H{sub 2}-SiO gas mixture atmosphere, the formation rate of SiC on the graphite increased. It was observed that the formation of SiC whiskers was enhanced by the catalytic reaction in liquid Fe-based nanodroplets.

36 MATERIALS SCIENCE↗

Radionuclide transport in brackish water through chalk fractures

Mobility of radionuclides originating from geological repositories in the subsurface has been shown to be facilitated by clay colloids. In brackish water, however, colloids may flocculate and act to immobilize radionuclides associated with them. Furthermore, little research has been conducted on radionuclide interactions with carbonate rocks. In this work, the impact of bentonite colloid presence on the transport of a cocktail of U(VI), Cs, Ce and Re through fractured chalk was investigated. Flow-through experiments were conducted with and without bentonite colloids, present as a mixture of bentonite and Ni-altered montmorillonite colloids. Ce was used as an analogue for reactive actinides in the (III) and (VI) redox states, and Re was considered an analogue for Tc. Filtered brackish groundwater (ionic strength = 170 mM) pumped from a fractured chalk aquitard in the northern Negev Desert of Israel, was used as a solution matrix. Rhenium transport was identical to that of the conservative tracer, uranine. The sorption coefficient (K d ) of U(VI), Cs and Re, calculated from batch experiments with crushed chalk, proved to be a good predictor of mass recovery in transport experiments conducted without bentonite colloids. A meaningful K d value for Ce could not be calculated due to its precipitation as a Ce-carbonate colloids. Transport of both U(VI) and Cs was indifferent to the presence of bentonite colloids. However, the addition of bentonite in the injection solution effectively immobilized Ce, decreasing its recovery from 17-41% to 0.8–1.4%. This indicates that radionuclides which interact with clay colloids that undergo flocculation and deposition may effectively be immobilized in brackish aquifers. Lastly, the results of this study have implications for the prediction of potential mobility of radionuclides in safety assessments for future geological repositories to be located in fractured carbonate rocks in general and in brackish groundwater in particular.

54 ENVIRONMENTAL SCIENCES↗

Direct Observation of Controlled Melting and Resolidification of Succinonitrile Mixtures in a Microgravity Environment

In support of the Pore Formation and Mobility Investigation (PFMI) direct observation of experiments on the controlled melting and subsequent resolidification of succinonitrile were conducted in the glovebox facility (GBX) of the International Space Station (ISS). Samples were prepared on ground by filling glass tubes, 1 cm ID and approximately 30 cm in length, with pure succinonitrile (SCN) and SCN-Water mixtures under 450 millibar of nitrogen. Experimental processing parameters of temperature gradient and translation speed, as well as camera settings, were remotely monitored and manipulated from the ground Telescience Center (TSC) at the Marshall Space Flight Center. Sample temperatures are monitored by six in situ thermocouples. Real time visualization during melt back revealed bubbles of different sizes initiating at the solid/liquid interface, their release, interactions, and movement into the temperature field ahead of them. Subsequent re-solidification examined planar interface breakdown and the transition to steady-state dendritic growth. A preliminary analysis of the observed phenomena and its implication to future microgravity experiments is presented and discussed.

Grugel, R. N.↗

An Investigation of the Effects of the Time Lag Due to Long Transmission Distances upon Remote Control: Tracking Experiments - Phase 1

A series of pursuit tracking tasks were performed incorporating a transport lag in the control loop. The target was a mixture of four sine waves, the fastest having a frequency of 16 cycles per minute at full speed. An attempt was made to design the experiments so that they would provide data applicable to remote control of a ground vehicle over long transmission distances. Three programs were run. In each the time lag was placed between the control and the display. In the first program a velocity control was used and the operator was told that his knob controlled a vehicle, the problem represented a road 9 and he was to drive his vehicle along the road 9 using the delayed vehicle position as feedback for whatever means he desired. The objective was not to match the display traces. In the second program a velocity control was used, and the operator was told that the problem trace represented a road and the delayed trace represented a vehicle and he was to keep them together. The objective was to match display traces. The third program was identical with the first, except that an acceleration control was used rather than a velocity control. Target speeds used were full speed, 1/2 speed, 1/4 speed, 1/8 speed, and 1/16 speed. Time lags were 1/4 second, l/2 second, 1 second, 1-1/2 second, 2 second, 3 second, and 6 seconds. The experimental results are presented in the last section of this report.

Adams, James L.↗

Stability of Basalt plus Anhydrite plus Calcite at HP-HT: Implications for Venus, the Earth and Mars

"Canali" observed at Venus surface by Magellan are evidence for very long melt flows, but their composition and origin remain uncertain. The hypothesis of water-rich flow is not reasonable regarding the temperature at Venus surface. The length of these channels could not be explained by a silicate melt composition but more likely, by a carbonate-sulfate melt which has a much lower viscosity (Kargel et al 1994). One hypothesis is that calcite CaCO3 and anhydrite CaSO4 which are alteration products of basalts melted during meteorite impacts. A famous example recorded on the Earth (Chicxulub) produced melt and gas rich in carbon and sulfur. Calcite and sulfate evaporites are also present on Mars surface, associated with basalts. An impact on these materials might release C- and S-rich melt or fluid. Another type of planetary phenomenon (affecting only the Earth) might provoke a high pressure destabilization of basalt+anhydrite+calcite. Very high contents of C and S are measured in some Earth s magmas, either dissolved or in the form of crystals (Luhr 2008). As shown by the high H content and high fO2 of primary igneous anhydrite-bearing lavas, the high S content in their source may be explained by subduction of an anhydrite-bearing oceanic crust, either directly (by melting followed by eruption) or indirectly (by release of S-rich melt or fluid that metasomatize the mantle) . Calcite is a major product of oceanic sedimentation and alteration of the crust. Therefore, sulfate- and calcite-rich material may be subducted to high pressures and high temperatures (HP-HT) and release S- and C-rich melts or fluids which could influence the composition of subduction zone lavas or gases. Both phenomena - meteorite impact and subduction - imply HP-HT conditions - although the P-T-time paths are different. Some HP experimental/theoretical studies have been performed on basalt/eclogite, calcite and anhydrite separately or on a combination of two. In this study we performed piston-cylinder experiments at 1 GPa between 950 and 1700 C using a mixture of 70wt% tholeiitic basalt + 15wt% anhydrite + 15wt% calcite. Up to ~1440 C, an ultracalcic (CaO>13.5 wt%; CaO/Al2O3>1 wt%) picrobasaltic (SiO2~40-45 wt%; Na2O+K2O<2 wt%) melt containing up to 5 wt% SO3 and up to 5.3 wt% CO2+H2O (calculated by difference) is present in equilibrium with clinopyroxene, anhydrite, spinel-chromite, a CAS-phase and a gas composed mainly of CO and an aliphatic thiol (CH2)4SH. Hydrogen was incorporated either by contact between the starting material and air or by diffusion through the capsule during the experiments. The S content in the gas increases with temperature and run duration, implying that gases with various C/S ratios might be released during an impact or at subduction zones, depending on the P-T-t path and on the H content. Above approx.1440 C, a Ca-rich carbonate-sulfate melt forms (in equilibrium with the picrobasaltic melt) which contains a few percents of Na and K. Such melt is not expected to form at Earth s subduction temperatures. If it forms by meteorite impact, it might crystallize too fast to explain long flows like Venus canali. A different basalt/anhydrite/calcite ratio might, however, decrease its formation temperature.

Martin, A. M.↗

Surfactant-based critical phenomena in microgravity

The objective of this research project is to characterize by experiment and theoretically both the kinetics of phase separation and the metastable structures produced during phase separation in a microgravity environment. The particular systems we are currently studying are mixtures of water, nonionic surfactants, and compressible supercritical fluids at temperatures and pressures where the coexisting liquid phases have equal densities (isopycnic phases). In this report, we describe experiments to locate equilibrium isopycnic phases and to determine the 'local' phase behavior and critical phenomena at nearby conditions of temperature, pressure, and composition. In addition, we report the results of preliminary small angle neutron scattering (SANS) experiments to characterize microstructures that exist in these mixtures at different fluid densities.

Kaler, Eric W.↗

Enhanced Menshutkin S N 2 Reactivity in Mesoporous Silica: The Influence of Surface Catalysis and Confinement

A significant enhancement in the Menshutkin S N 2 reaction between 1-methylimidazole (MeIm) and methyl thiocyanate (MeSCN) is observed when the reaction is confined in the nanoscale silica pores of MCM41 and SBA15. The experiments in the silica pores are conducted without surrounding bulk reaction mixture. The influences of temperature, pore radius, and surface chemistry on the kinetics of the confined reaction are analyzed with time-dependent infrared spectroscopy, molecular dynamics simulations, and ab initio calculations. The rate constant of the pseudo-first order reaction increases with decreasing pore size, and the activation energy is found to decrease by 5.6 kJ/mol in the smallest pore studied (2.8 nm) relative to the bulk reaction. The rate constant dependence on pore size is accurately described by a two-state model in which molecules within the 4.6 Å interfacial layer experience a 2.4-fold rate constant increase relative to those reacting at the bulk rate further away from the interface. The removal of polar silanol groups from the silica surface via passivation with trimethylsilyl chloride results in bulk-like kinetics despite a reduction in the pore diameter, demonstrating the role of silanols as catalytic sites. Here, electronic structure calculations of the energy profile on a model silica surface confirm that silanol groups, particularly those of the vicinal type, can reduce the activation energy and reaction endothermicity through the donation of hydrogen bonds to the reactant, transition state, and product complexes.

36 MATERIALS SCIENCE↗

Non-catalytic gas phase NO oxidation in the presence of decane

In this study, experiments without a catalyst revealed that NO was oxidized in a diesel exhaust gas phase mixture due to the presence of n -C 10 H 22 (decane). This reaction was observed to occur following the low temperature oxidation catalyst test protocol (LTC-D) defined by U.S. DRIVE. The purpose of LTC-D conditions is to simulate an aftertreatment diesel combustion gas mixture in order to test candidate catalyst materials. 100% NO conversion was observed, without a catalyst, after beginning to react at 330 °C accompanied by consumption of decane. After experiments that isolated hydrocarbons, ethylene was also observed to facilitate NO oxidation to a lesser degree (>470 °C). Density functional theory (DFT) calculations were conducted to investigate thermodynamically-possible initiating elementary steps during n -C 10 H 22 consumption and NO oxidation. Two feasible intermediate radicals to oxidize NO to NO 2 are ·C 10 H 21 O 2 and ·HO

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Influence of excited state spatial distributions on plasma diagnostics: Atmospheric pressure laser-induced He-H{sub 2} plasma

Atmospheric pressure plasmas in helium-hydrogen mixtures with H{sub 2} molar concentrations ranging from 0.13% to 19.7% were investigated at times from 1 to 25 {mu}s after formation by a Q-switched Nd:YAG laser. Spatially integrated electron density values are obtained using time resolved optical emission spectroscopic techniques. Depending on mixture concentration and delay time, electron densities vary from almost 10{sup 17} cm{sup -3} to about 10{sup 14} cm{sup -3}. Helium based results agree reasonably well with each other, as do values extracted from the H{sub {alpha}} and H{sub {beta}} emission lines. However, in particular for delays up to about 7 {mu}s and in mixtures with less than 1% hydrogen, large discrepancies are observed between results obtained from the two species. Differences decrease with increasing hydrogen partial pressure and/or increasing delay time. In mixtures with molecular hydrogen fraction of 7% or more, all methods yield electron densities that are in good agreement. These findings seemingly contradict the well-established idea that addition of small amounts of hydrogen for diagnostic purposes does not perturb the plasma. Using Abel inversion analysis of the experimental data and a semi-empirical numerical model, we demonstrate that the major part of the detected discrepancies can be traced to differences in the spatial distributions of excited helium and hydrogen neutrals. The model yields spatially resolved emission intensities and electron density profiles that are in qualitative agreement with experiment. For the test case of a 1% H{sub 2} mixture at 5 {mu}s delay, our model suggests that high electron temperatures cause an elevated degree of ionization and thus a reduction of excited hydrogen concentration relative to that of helium near the plasma center. As a result, spatially integrated analysis of hydrogen emission lines leads to oversampling of the plasma perimeter and thus to lower electron density values compared to those obtained from helium lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

The effect of Na vapor on the Na content of chondrules

Chondrules contain higher concentrations of volatiles (Na) than expected for melt droplets in the solar nebula. Recent studies have proposed that chondrules may have formed under non-canonical nebular conditions such as in particle/gas-rich clumps. Such chondrule formation areas may have contained significant Na vapor. To test the hypothesis of whether a Na-rich vapor would minimize Na volatilization reaction rates in a chondrule analog and maintain the Na value of the melt, experiments were designed where a Na-rich vapor could be maintained around the sample. A starting material with a melting point lower that typical chondrules was required to keep the logistics of working with Na volatilization from NaCl within the realm of feasibility. The Knippa basalt, a MgO-rich alkali olivine basalt with a melting temperature of 1325 +/- 5 C and a Na2O content of 3.05 wt%, was used as the chondrule analog. Experiments were conducted in a 1 atm, gas-mixing furnace with the fO2 controlled by a CO/CO2 gas mixture and fixed at the I-W buffer curve. To determine the extent of Na loss from the sample, initial experiments were conducted at high temperatures (1300 C - 1350 C) for duration of up to 72 h without a Na-rich vapor present. Almost all (up to 98%) Na was volatilized in runs of 72 h. Subsequent trials were conducted at 1330 C for 16 h in the presence of a Na-rich vapor, supplied by a NaCl-filled crucible placed in the bottom of the furnace. Succeeding Knudsen cell weight-loss mass-spectrometry analysis of NaCl determined the P(sub Na) for these experimental conditions to be in the 10(exp -6) atm range. This value is considered high for nebula conditions but is still plausible for non-canonical environments. In these trials the Na2O content of the glass was maintained or in some cases increased; Na2O values ranged from 2.62% wt to 4.37% wt. The Na content of chondrules may be controlled by the Na vapor pressure in the chondrule formation region. Most heating events capable of producing chondrules are sufficient to volatile Na. Sodium volatilization reaction rates will be reduced to varying degrees from melt droplets, depending on the magnitude of the P(sub Na) generated. A combination of Na vapor during, and Na diffusion back into chondrules after, formation could maintain and/or enrich Na concentrations in chondrules.

Lewis, R. Dean↗

High-pressure Cr 3+ luminescence and Raman spectroscopy of a natural MgAl 2 O 4 spinel to ∼60 GPa

Cr 3+ luminescence and Raman spectroscopy of a natural spinel were collected up to ∼60 GPa at ambient temperature using a Ne or a 4:1 methanol-ethanol mixture as the pressure transmitting media. Here, in the Ne experiments above ∼40 GPa, and in the 4:1 methanol–ethanol experiments above ∼20 GPa, all luminescence emission lines shift non-linearly, and by 59 GPa the spectra are broadened and are significantly changed. The Raman modes shift smoothly to higher frequencies with pressure, with a slight change in slope above 40 GPa, with no kinks or discontinuities. By ∼60 GPa, only the most intense Eg mode remains resolvable, appearing broadened and reduced in intensity. The change in slope in the Raman modes and luminescence bands may be due to a change in the compression mechanism of spinel. When spinel was decompressed from 40 GPa all changes were fully reversible; however, when the samples were decompressed from 54 to 60 GPa in Ne and 59 GPa in 4:1 methanol-ethanol the spectra were irreversibly changed. The change in the luminescence spectra and the Raman spectra are likely due to a pressure induced disorder of the anions or partial amorphization between 40 and 60 GPa.

Cr3+↗

Application of evolved gas analysis to cold-cap reactions of melter feeds for nuclear waste vitrification

The melter feed (a mixture of nuclear waste and glass forming and modifying additives) experiences multiple gas-evolving reactions in an electrical glass-melting furnace during the vitrification of nuclear wastes. Foams from the residual gases can significantly alter the melting rate through mass and heat transfers. Here, we employed the thermogravimetry-gas chromatography-mass spectrometry (TGA-GC-MS) combination to perform quantitative evolved gas analysis (EGA) and developed a simple calibration model which correlates the overall mass loss rate with the evolution rates for individual gases. The model parameters are obtained from the least squares analysis, assuming that the gas-evolving reactions are independent. Finally, the EGA adds the ‘chemical identity’ to the reactions indicated by the ‘phenomenological’ kinetic model.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Computationally Directed Discovery of MoBi 2

Incorporating bismuth, the heaviest element stable to radioactive decay, into new materials enables the creation of emergent properties such as permanent magnetism, superconductivity, and nontrivial topology. Understanding the factors that drive Bi reactivity is critical for the realization of these properties. Using pressure as a tunable synthetic vector, we can access unexplored regions of phase space to foster reactivity between elements that do not react under ambient conditions. Furthermore, combining computational and experimental methods for materials discovery at high-pressures provides broader insight into the thermodynamic landscape than can be achieved through experiment alone, informing our understanding of the dominant chemical factors governing structure formation. Herein, we report our combined computational and experimental exploration of the Mo–Bi system, for which no binary intermetallic structures were previously known. Using the ab initio random structure searching (AIRSS) approach, we identified multiple synthetic targets between 0–50 GPa. Highpressure in situ powder X-ray diffraction experiments performed in diamond anvil cells confirmed that Mo–Bi mixtures exhibit rich chemistry upon the application of pressure, including experimental realization of the computationally predicted CuAl 2 -type MoBi 2 structure at 35.8(5) GPa. Electronic structure and phonon dispersion calculations on MoBi 2 revealed a correlation between valence electron count and bonding in high-pressure transition metal–Bi structures as well as identified two dynamically stable ambient pressure polymorphs. Our study demonstrates the power of the combined computational–experimental approach in capturing highpressure reactivity for efficient materials discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The result of synthesis analysis of the powder TiO{sub 2}/ZnO as a layer of electrodes for dye sensitized solar cell applications

This study has been conducted synthesis of TiO{sub 2} nanoparticle powders and ZnO nanoparticle powder into a paste to be in this research, dye-sensitive solar cells (DSSC) was produced by TiO{sub 2} nanopowder and ZnO nanopowder synthesis to make paste that is applied as electrode. This electrode works based on photon absorbed by dye and transferred to different composition of TiO{sub 2}/ ZnO particle. Properties of DSSC are affected by fabrication method, parameter and dimension of TiO{sub 2} / ZnO nanoparticles, technique and composition of TiO{sub 2} / ZnO paste preparation is important to get the higher performance of DSSC. Doctor blade is a method for electrode coating on glass substrate. The electrode was immersed into dye solution of Z907 and ethanol. From the experiment, the effect of TiO{sub 2} and ZnO nanopowder mixture for electrode was investigated. XRD characterization show anatase and rutile phase, which sintered TiO{sub 2}/ZnO has intensity more than 11,000. SEM characterization shows the composition of 20% TiO{sub 2} / 80% ZnO has better porosity. Higher efficiency that is investigated by I-V measurement using Sun Simulator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Extending accurate spectral induced polarization measurements into the kHz range: modelling and removal of errors from interactions between the parasitic capacitive coupling and the sample holder

SUMMARY Spectral induced polarization (SIP), describing the measurement of the frequency domain electrical impedance magnitude and phase of porous materials, has been widely used to characterize subsurface hydrological/biogeochemical properties and processes. SIP data collected at frequencies higher than 100 Hz are expected to describe the polarization of small particles providing insights into the physicochemical properties of clays, nanoparticles and microorganisms. However, the phase measurements at these high frequencies are often contaminated by errors due to the parasitic capacitive coupling of the SIP instrument, especially for lower conductivity samples. We developed a model showing the measured phase is the sum of the true sample phase and an error term ωCinZx, where ω is the angular frequency; Cin is the instrument input capacitance and Zx is a measurable impedance function related to the sample holder properties and the reference resistor. Based on this model, a new phase correction method is proposed that results in highly accurate SIP data up to 20 kHz as well as the determination of Cin. We tested the correction method using electric circuits, NaCl fluids and three unconsolidated samples (sand, sand-clay and sand-pyrite mixtures). The corrected phase for the circuit and NaCl fluid experiments showed excellent agreement with the theoretical phase response across the studied frequency range (errors <1 mrad). For unconsolidated samples, removal of errors results in phase spectra more consistent with expected polarization mechanisms, as based on phase peaks recorded for small pyrite and clay particles at high frequencies. These phase peaks could not be identified in the uncorrected data. Our approach can substantially enhance the value of the SIP method for the characterization of fine-grained sediments and rocks.

58 GEOSCIENCES↗