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DOE OSTI2023

Impact of organic solutes on capillary phenomena in water-CO2-quartz systems

Hypothesis: The migration of supercritical CO2 (scCO2) injected into underground reservoirs as part of carbon capture and storage is influenced by organic contamination affecting mineral wettability. Molecular dynamics (MD) simulations of relevant systems that incorporate representative organic solutes allow detailed investigation of changes in fundamental interfacial and capillary properties. Experiments: We use MD simulations to explore the effects of four organic solutes (quinoline, decanoic acid, coronene, sorgoleone) on the wettability of quartz by water in the presence of scCO2. We examine the impacts of polar, alkyl, and aromatic moieties as well as fluid flow velocity at elevated temperatures and pressures. Findings: Organic molecules accumulate at the water-CO2 interface, where they distribute according to their size and functional groups. Certain organics penetrate the adsorbed water film at the quartz-CO2 interface, revealing two modes of hydrogen bonding between polar organic functional group, water, and quartz surface –OH groups. Interfacial energies and contact angles are minimally impacted by organic adsorption at the water-CO2 interface, possibly due to simultaneous CO2 desorption. Non- equilibrium MD simulations reveal that flow-induced redistribution of organic compounds modulates the radii of curvature of the advancing and receding water-CO2 interfaces. Our results indicate that organic adsorption on water surfaces is likely ubiquitous during multi-phase flow in soils and sedimen- tary rocks, with implications for the mobilization and transport of organic compounds.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Clean quartz matters for cosmogenic nuclide analyses: An exploration of the importance of sample purity using the CRONUS-N reference material

We report reference materials are key for assessing inter-laboratory variability and measurement quality, and for placing analytical uncertainty bounds on sample analyses. Here, we investigate four years of data resulting from repeated processing of the CRONUS-N reference material for cosmogenic 10 Be and 26 Al analyses. At University of Vermont, we prepared a CRONUS-N aliquot with most of our sample batches from 2013 to 2017; these reference material samples were then distributed to four different accelerator mass spectrometry facilities, yielding 73 10 Be analyses and 58 26 Al analyses. We determine CRONUS-N 10 Be concentrations of (2.26 ± 0.14) x 10 5 atoms g -1 (n = 73, mean, 1 SD) and 26 Al concentrations of (1.00 ± 0.08) x 10 6 atoms g -1 (n = 58, mean, 1 SD). We find a reproducibility of 6.3% for 10 Be and 7.7% for 26 Al (relative standard deviations). We also document highly variable 27 Al and Mg concentrations and a 10 Be dispersion twice as large as the mean AMS analytic uncertainty. Analyses of the CRONUS-N material with and without density separation demonstrate that non-quartz minerals are present in the material and have a large impact on measured concentrations of 27 Al, 10 Be, and impurities; these non-quartz minerals represent only a very small portion of the total mass (0.6–0.8%) but have a disproportionally large effect on the resulting data. Our results highlight the importance of completely removing all non-quartz mineral phases from samples prior to Be/Al extraction for the determination of in situ cosmogenic 10 Be and 26 Al concentrations.

58 GEOSCIENCES↗

DOE OSTI2024

Structure and Dynamics of Aqueous Electrolytes at Quartz (001) and (101) Surfaces

Here, understanding and describing reactivity at mineral-water interfaces such as ion adsorption, the kinetics of dissolution, or surface charge development depends on our ability to improve the accuracy of electrical double layer (EDL) models. While molecular dynamics (MD) simulations are routinely used to investigate the structure and energetics of adsorbed ions comprising the EDL, less attention is paid to their self-diffusion dynamics, which can uniquely inform on coupling to interfacial reactions. Here we use MD to investigate both the organization and diffusion dynamics of water and electrolyte ions (NaCl, KCl, CaCl 2 ) at hydroxylated quartz (001) and (101) surfaces, a comparison which allowed us to assess surface structural effects of corrugation and silanol density. We found that inner- versus outer-sphere complex formation depends on cation size and charge but not necessarily hydration energies. Participation of surface silanols in the hydration spheres of Na + and K + generally indicated their preference for inner-sphere complexation, but this depends strongly on the orientation of the surface considered through its influence over the organization and dynamics of adsorbed water layers. In particular, surface orientation substantially affects the diffusive behavior of the near-surface water. Na + was found to decrease the mobility of water in the first layer, consistent with an increasing frequency of hydrolysis implied by faster quartz dissolution rates observed in experiments via the well known salt effect. Our results are also in good agreement with the observed dissolution rate of quartz vs. surface adsorption strength measure by Dove and Nix. This study sets the stage for a forthcoming paper examining how the dynamics at quartz/electrolyte interfaces are influenced by externally applied electric fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Ablating nanoscale pores in crystalline quartz using laser-induced micro-plasmas in tri-layer structures

We demonstrate a novel approach for achieving rapid, consistent, and controllable micro-pore fabrication in single-crystalline quartz. These micro-pores are essential for applications in biology, i.e., studying ion channels in general and mechano-sensitive channels (MSC) in particular. The fabrication process consists of direct material ablation using pulsed UV light from a 193 nm excimer laser. These pulses ablate single-crystalline quartz chips by burning a laser-induced plasma in a tri-layer structure. Controllable plasma confinement and thus pore size is achieved by sandwiching a thin layer of a selected organic solution between the quartz chip and different substrates. This solution causes the confined micro-plasma to generate special ablation conditions, to create uniformly sized and shaped nanopores.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Removal of Non-Specifically Bound Proteins Using Rayleigh Waves Generated on ST-Quartz Substrates

Label-free biosensors are plagued by the issue of non-specific protein binding which negatively affects sensing parameters such as sensitivity, selectivity, and limit-of-detection. In the current work, we explore the possibility of using the Rayleigh waves in ST-Quartz devices to efficiently remove non-specifically bound proteins via acoustic streaming. A coupled-field finite element (FE) fluid structure interaction (FSI) model of a surface acoustic wave (SAW) device based on ST-Quartz substrate in contact with a liquid loading was first used to predict trends in forces related to SAW-induced acoustic streaming. Based on model predictions, it is found that the computed SAW body force is sufficient to overcome adhesive forces between particles and a surface while lift and drag forces prevent reattachment for a range of SAW frequencies. We further performed experiments to validate the model predictions and observe that the excitation of Rayleigh SAWs removed non-specifically bound (NSB) antigens and antibodies from sensing and non-sensing regions, while rinsing and blocking agents were ineffective. An amplified RF signal applied to the device input disrupted the specific interactions between antigens and their capture antibody as well. ST-quartz allows propagation of Rayleigh and leaky SH-SAW waves in orthogonal directions. Thus, the results reported here could allow integration of three important biosensor functions on a single chip, i.e., removal of non-specific binding, mixing, and sensing in the liquid phase.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Towards new zero-thermal-expansion materials: Li-free quartz solid solutions stuffed with transition metal cations

Stuffed aluminosilicate quartz solid solutions (Qss) represent the main functional component of state-of-the-art zero-thermal-expansion glass-ceramics. For the first time, we present the synthesis of Li-, Mg- and Zn-free Qss solely stuffed with transition metal cations (Fe 2+ , Ni 2+ , Co 2+ ); partial Li + co-doping enables also significant Mn 2+ incorporation. Further, they were obtained by glass powder crystallization; Qss crystals exhibit compositionally tunable coefficients of thermal expansion (CTEs), from - 2 × 10 -6 K -1 to ~10 × 10 -6 K -1 in the range 30–300 °C. Co 2+ -bearing crystals exhibit the closest-to-zero CTE value (0.2 ×10 -6 K -1 ) and the most isotropic behavior in the whole Qss family, opening up new perspectives for the development of Li-free low-expansion materials. From a structural point of view, we identified the unit cell volume (and not the pseudo-hexagonality of the aluminosilicate framework) as the key structural parameter leading to low or negative CTEs in Qss, with a linear correlation extending to non-stuffed non-silicate quartz-like phases.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Measurement of isosteric heat of gas adsorption and Brunauer–Emmett–Teller (BET) surface area using a quartz crystal microbalance

The study of gas adsorption on a solid surface evaluates the affinity between sorbate gas and sorbent substrate and factors that contribute to this. This report presents a test platform for adsorption experiments of various gases on various solid surfaces. Controlled environmental conditions enable investigations in materials surface science and increase the consistency among adsorption data. The system utilizes a quartz crystal microbalance to perform gravimetric analysis of deposition and adsorption, enabling investigation of the interaction of gaseous molecules with solid surfaces. In this study, a quartz crystal microbalance as gas adsorption detector was integrated with an environmental chamber to create a versatile tool for gas adsorption experiments on thin films. Experimental operation of this apparatus was demonstrated via acquisition of the adsorption isotherms of cyclohexane vapor on a gold surface at 55 and 70 °C. The result indicated International Union of Pure and Applied Chemistry Type II adsorption. Consequentially, application of the Brunauer–Emmett–Teller model to the isotherm data subject to predefined criteria for linear region selection yielded a surface area of the sorbent of 0.53 cm2 at 55 °C. From the monolayer region of the isotherms, the isosteric heat of adsorption of the cyclohexane vapor on gold was calculated to be 37 kJ mol-1.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Community Based Data of Uranium Adsorption onto Quartz

This data upload includes a compilation of experiments for quantifying uranium adsorption onto quartz. The provided .csv file has been compiled from the literature in a findable, accessible, interoperable, reusable (FAIR) data format. This was accomplished using the Lawrence Livermore National Laboratory Surface Complexation Database Converter (SCDC) code written in the R programming language (free licensing available at https://ipo.llnl.gov/technologies/software/llnl-surface-complexation-database-converter-scdc). This constitutes all current data compiled on uranium-quartz interactions in the L-SCIE (LLNL Surface Complexation/Ion Exchange) database (as of 02/28/2022). This data was used to develop surface complexation models that fit the global community dataset (https://doi.org/10.1021/acs.est.1c07109). The FAIR-formatted dataset also enables the implementation of alternative machine-learning approaches that can be explored in the future.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

New Insights on Plasmin Long Term Stability and the Mechanism of Its Activity Inhibition Analyzed by Quartz Crystal Microbalance

We used the research quartz crystal microbalance (RQCM) to monitor regulatory effects of plasmin and trypsin in the presence of their inhibitor α2-antiplasmin. The gold surface of quartz crystals was modified with a β-casein layer that served as a substrate for protease digestion. The addition of plasmin or trypsin as well as their mixtures with α2-antiplasmin resulted in an increase of resonant frequency, f, and in a decrease of motional resistance, Rm, depending on the molar ratio of protease: antiplasmin. At equimolar concentrations of protease and α2-antiplasmin (5 nM:5 nM) full inhibition of protease activity took place. Monitoring of plasmin activity on an hourly and daily basis revealed a prominent effect of autolysis and decrease of plasmin activity in freshly activated samples. The degree of inhibition as well as plasmin half-life (t1/2 = 2.48 ± 0.28 days) connected with its degradation was determined.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Phase-field modeling and experiments of dynamic fracture in single crystal quartz

Predicting the onset and characteristics of brittle fracture is important for a wide range of engineering and geological material applications. In this paper, we study important aspects of brittle fracture in α-quartz by phase-field modeling and experiments using a top-down approach. In the modeling framework, the work term in the Griffith energy balance is replaced with internal energy contributions that represent surface energy, thermal energy, and elastic strain energy stored in defects. This allows parametrization of individual energy contributions in terms of internal state variables and keeps track of energy partitioning after the onset of fracture. The path and history dependence of fracture is included in evolution laws for internal state variables, e.g., entropy evolution, while the energy remains a true potential. In the experimental part, dynamic compression experiments coupled with X-ray phase contrast imaging are performed on cube-like samples with a hole. In the top-down analysis, dynamic compression and three point bending experiments from the literature are simulated with the developed phase-field damage model. In conclusion, the fitted model highlights the strain rate, size, and stress state dependence of damage nucleation and evolution in single crystal α-quartz.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Three Distinctive Steps for Heterogeneous Nucleation of Tunnel-Structured Mn Oxide on Quartz under Light Exposure

Natural manganese (Mn) oxide coatings, resulting from the heterogeneous nucleation on foreign substances, have garnered interest based on their importance in the reaction with organic substances and in environmental systems. However, the heterogeneous nucleation of the natural Mn oxide coatings still remains elusive. Here, via fast photochemical oxidation of Mn 2+ (aq), we show that Mn(IV) oxide nuclei form and aggregate on quartz in three distinct successive stages: (i) a nanocrystalline film of unaligned grain forms, (ii) nanoislands develop on the film, and (iii) nanorods form on the nanoislands. Each stage has different crystalline structures and forms by aligned attachment of nanoscale precursors on the preceding surface. Crystal lattice analyses confirm the crystalline development, from the short-range order of the Mn oxide film to the long-range order of the nanorods. Also, the heterogeneous nucleation observed in this work produced groutellite-like tunnel structures of Mn oxide on quartz. Furthermore, this revealed pathway of the heterogeneous nucleation can offer a new perspective on the variety of poorly crystalline structures of natural Mn oxides found in the environment, which can affect elemental redox cycles, contaminant sequestration and removal, and soil carbon storage.

Aligned attachment↗

DOE OSTI2026

A Quantum Mechanical Study of Quartz (101) Interfacial Boundaries

Density functional theory (DFT) calculations were performed on periodic and molecular models to explore the energetics of bonding modes at quartz–quartz interfaces, common grain contacts in sandstones. Four interface types were modeled: H 2 O-mediated, silanol H-bond mediated, O–O peroxide bonds, and siloxane bonds. Each type of interface may exist in the subsurface of the Earth, depending upon water activity, temperature, and pressure, as interfacial structures are stable within DFT molecular dynamics simulations up to 473 K. The results predict interfacial energies SiOSi > SiOOSi > SiOH-6H 2 O > 2SiOH, as expected based on similar bond strengths in other systems. The proposed SiOOSi interface is not generally accounted for in chemomechanical models but could be important in sandstones at depth in the Earth. The implications for intergrain fracturing and H2 generation are discussed.

Hydrogen↗

DOE OSTI2023

α-Quartz Phase Stabilization, Surface Texturing, and Tunable Optical Properties of Nanocrystalline GeO 2 Films Made by Pulsed-Laser Deposition: Implications for Optical and Optoelectronic Applications

Germanium oxide (GeO 2 ) has great potential in multifunctional devices and next-generation power electronics due to its high thermal conductivity and ambipolar doping capability. However, the complexity of synthesizing the desirable polymorph with a controlled phase, surface/interface quality, microstructure, and functional properties is the main barrier to GeO 2 utilization in advanced applications. Here, in this regard, we present a method to realize the hexagonal (h) or a-quartz type GeO 2 with nano-textured surface morphology on sapphire substrates using a hybrid synthesis strategy that comprises pulsed laser deposition (PLD) and post-deposition thermal annealing. We performed a comprehensive study to investigate the effect of annealing temperature, which was varied in a wide range (600-1100 °C), on the crystal structure, phase, surface morphology, chemical stoichiometry, defect states, and optical properties of PLD-grown GeO 2 films. As-deposited GeO 2 films at 500 °C were amorphous. Upon annealing, the GeO 2 films induced an amorphous-to-crystalline phase transformation; GeO 2 films annealed at higher annealing temperatures (≥900 °C) stabilized in the hexagonal phase and demonstrated excellent crystal quality and chemical stability. Thermally activated growth process showed increased average crystallite size, which was varied in the range of 20-130 (±2) nm, while the surface roughness followed a similar trend. The spectral transmittance and band gap also increased with increasing annealing temperature. The resulting h-GeO 2 films, particularly those obtained at annealing temperatures in the 900-1100 °C range, had a higher band gap of 6.2-6.3 eV and displayed excellent optical transmittance in the visible region. Moreover, the absence of extended valence band maxima and reduced optical defect density support the quality improvement upon annealing. When considering phase-pure bulk and nanostructured GeO 2 as a possible candidate for ultra wide band gap semiconductors in cutting-edge technological applications, the results of the current work can be beneficial to realize high structural and optical quality a-quartz structured GeO 2 films.

GeO2↗

DOE OSTI2025

Mechanistic insights into rubidium ion adsorption at the quartz (101) surface from quantum chemical metadynamics

Ion sorption extent and mechanism depend in part on the mineral surface termination, which can be highly complex. Variations in surface functional groups, particularly with defect density and surface roughness, influence mineral reactivity towards solutes. In this work, we investigate the adsorption of a rubidium cation (Rb + ) at pristine and defect quartz (101) surface sites using well-tempered metadynamics, based on simulations with the quantum chemical density-functional tight-binding (DFTB) method. We compare the relative energetics of Rb + adsorption across selected sites for each surface, with nanosecond-level sampling, highlighting similarities between vicinal and geminal silanol sites. We find that the positive Rb + partial atomic charge can increase by as much as 0.5e as it approaches the surface, with implications for modulation of ion adsorption strength and extent at the quartz (101) surface with surface vacancies, silanol coverage, and charge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Low-loss low thermo-optic coefficient Ta 2 O 5 on crystal quartz planar optical waveguides

Optical resonator-based frequency stabilization plays a critical role in ultra-low linewidth laser emission and precision sensing, atom clocks, and quantum applications. However, there has been limited success in translating traditional bench-top stabilization cavities to compact on-chip integrated waveguide structures that are compatible with photonic integration. The challenge lies in realizing waveguides that not only deliver low optical loss but also exhibit a low thermo-optic coefficient and frequency noise stability. Given the problematic sources of frequency noise within dielectrics, such as thermorefractive noise, resonators with small thermo-optic response are desirable for on-chip reference cavities. We report the first demonstration of a Ta 2 O 5 (tantala) waveguide core fabricated on a crystal quartz substrate lower cladding with TEOS-PECVD SiO 2 upper cladding. This waveguide offers significant advantages over other waveguides in terms of its low thermo-optic coefficient and reduced thermorefractive-related frequency noise. We describe the waveguide structure and key design parameters as well as fabrication considerations for processing tantala on quartz waveguides. We report a waveguide thermo-optic coefficient of -1.14 × 10 -6 RIU/K, a value that is over 6 times smaller in magnitude than that of SiO 2 -substrate tantala waveguides, with a propagation loss of 1.19 dB/cm at 1550 nm and <1.33 dB/cm across the 1525 nm–1610 nm wavelength range. Within a 1.6 mm radius ring resonator, we demonstrate a 2.54 × 10 5 intrinsic Q factor. With the potential for very low loss and the ability to control the thermal response, this waveguide platform takes a key step toward creating thermally stable integrated resonators for on-chip laser frequency stabilization and other applications.

42 ENGINEERING↗

DOE OSTI2022

Resonant torque differential magnetometry with high frequency quartz oscillators

Sensitive magnetometry has been a powerful probe for investigating quantum materials. Extreme conditions, such as sub-kelvin cryogenic temperatures and ultrahigh magnetic fields, demand further durability for sensitive magnetometry. However, significant mechanical vibrations and rapid magnetic field changes give enormous challenges to conventional magnetometry. Here, this article presents a possible solution to this problem by developing a new magnetometry technique using high-frequency quartz oscillators. The technique takes advantage of the symmetry and geometry of mechanical vibration configurations of standard commercially available MHz quartz oscillators, and the setup keeps the high quality factor resonance with the sample mounted on the oscillator. We further demonstrate the sensitivity of the technique using bismuth single crystals and a Fe 0.25 TaS 2 ferromagnetic material. Quantum oscillations are observed in the magnetometry response below 1 T, and the detected oscillation frequency is shown to come from the electron pockets of the bismuth.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Sensitivity measurements for a 250 MHz quartz shear-horizontal surface acoustic wave biosensor under liquid viscous loading

Surface acoustic wave (SAW) devices have been used in biochemical assays due to their high sensitivity. The device sensitivity is a function of changes in the density and viscosity of the liquid. Here, we studied the effect of fluid viscosity using a 250 MHz quartz shear-horizontal (SH)-SAW biosensor by monitoring different concentrations of binary aqueous/glycerol solutions. In this study, the sensitivity of the biosensor was determined by fitting the data to models derived from perturbation theory. Measurements in water were used as the reference. For a 0% to 50% glycerol solution, an 87°–204° separation in the phase shift was observed. The slope of the plot of the phase shift vs (ηρ)0.5 was used to indicate the sensor’s sensitivity. The sensitivity for our 250 MHz quartz SH-SAW sensors was calculated to be 3.7×10−3m2sKg. The corresponding mass sensitivity was determined to be 9.25 × 105m2Kg. The limit of detection was calculated to be 36 picograms (pg), while the limit of quantification or LOQ was calculated to be 109 pg. Traditionally, liquid phase measurements have been challenging for SAW devices because liquids dampen the vibrating sensors severely. This problem has been largely solved using a transverse (shear) wave instead of the more popular longitudinal or Rayleigh waves. Liquid measurements are now possible using transverse waves, also known as shear waves, because transverse waves are only minimally attenuated by liquids. Shear-horizontal SAW sensors (SH-SAW) show great promise as label-free biosensors because of their ability to handle liquid samples. However, the viscosity of the liquid still induces loading effects and can be measured when the liquid is loaded onto the SH-SAW propagating surface (delay line). When the liquid above the delay line is perturbed by physical or chemical changes, such as binding to a receptor, it alters the propagating acoustic wave. The SH-SAW device can measure these changes in liquid properties as a change in the wave’s phase compared to the original wave. The device’s phase shift was recorded as a function of the changes in the density and viscosity of the binary glycerol solution and used to determine the sensitivity in the linear dynamic range of responses.

Materials Science↗

DOE OSTI2026

Validation of 266 nm UV Raman thermometry using the alpha-to-beta quartz transition

Ultraviolet Raman scattering is a promising diagnostic for temperature measurements relevant to dynamic compression experiments, where improved signal strength and reduced background are critical. In this work, we experimentally validate Raman thermometry at 266 nm using crystalline quartz heated through the α to β phase transition in a tube furnace. Quartz provides a useful benchmark because of its well-characterized transition temperature near 846 K at ambient pressure. Temperatures inferred from the Stokes to anti-Stokes intensity ratio are compared with thermocouple measurements and with the observed phase transition. Single-shot Raman temperatures track the thermocouple closely, with an empirical single-shot scatter of approximately ±15 K under the present conditions. Temporal averaging reduces shot-to-shot scatter and improves agreement between the Raman temperatures and thermocouple readings to within approximately 8 K, while the transition is identified within 5 K of the accepted value. Measurements are performed using the fourth harmonic of a nanosecond pulsed Nd:YAG laser at 266 nm. The shorter excitation wavelength provides enhanced Raman scattering efficiency and reduced visible background relative to conventional visible excitation. Comparison with 532 nm Raman measurements acquired in the same experimental geometry demonstrates substantially improved signal-to-noise ratio for the UV configuration. These results establish 266 nm Raman thermometry as a reliable and accurate temperature diagnostic under controlled heating conditions and provide a quantitative benchmark for future application in dynamic compression and shock physics experiments.

Chemistry - Chemical explosives↗