Jingle bells, what are those smells? Indoor VOC emissions from a live Christmas tree.

Every year in the United States conifers are purchased to serve as Christmas trees in homes where they emit volatile organic compounds (VOCs) to the indoor environment. Although many studies have measured the ecosystem-level emissions of VOCs from conifers outdoors (characterizing monoterpene, isoprene, and aldehyde emissions), little is known about VOC emission rates once a conifer is brought indoors. Using a proton transfer reaction-mass spectrometer we characterized the VOCs emitted from a freshly cut Douglas Fir for 17 days in an environmentally controlled chamber.

Engineering GID4 for use as an N-terminal proline binder via directed evolution.

Nucleic acid sequencing technologies have gone through extraordinary advancements in the past several decades, significantly increasing throughput while reducing cost. To create similar advancement in proteomics, numerous approaches are being investigated to advance protein sequencing. One of the promising approaches uses N-terminal amino acid binders (NAABs), also referred to as recognizers, that selectively can identify amino acids at the N-terminus of a peptide.

On Digital Signal Processing of Time Series for Spectrum Estimation.

We present a study of power spectral density (PSD) estimation from data sampled in the time domain. This work was motivated by our recent development of digital radiometry, where radiation spectra were obtained by processing the digitally sampled signal. The PSD estimation can be generalized by a quadratic estimator and minimization of mean squared error of the estimator leads to the optimal window choice.

Comparison of two flow measurement devices for use in fire experiments.

Bi-directional probes are utilized throughout fire science to measure fire-induced flows due to their ability to measure flow which changes direction, and to withstand hostile environments. However, they are not available commercially and researchers must take it upon themselves to make and manufacture them. S-type pitot probes (S-probes) work on the same principle as bi-directional probes, measuring the differential pressure between two openings, thereby offering the same benefits.

Synergistic Anion and Solvent-Derived Interphases Enable Lithium-Ion Batteries under Extreme Conditions.

Lithium-ion batteries (LIBs) face increasingly stringent demands as their application expands into new areas, including extreme temperatures and fast charging. To meet these demands, the electrolyte should enable fast lithium-ion transport and form stable interphases on electrodes simultaneously. In practice, however, improving one aspect often compromises another.

Conversion of a piston-cylinder dimensional dataset to the effective area of a mechanical pressure generator.

Recent developments in diameter metrology at NIST have improved the dimensional characterization of piston-cylinder assemblies (PCAs) to unprecedented precision. For the newest generation of PCAs, the standard uncertainty in the measurement of the outer diameter is 12 nm, while uncertainty in the measurement of the inner diameter is 14 nm. With a high-accuracy dimensional dataset in hand, the task of determining the pressure generated by a specific PCA is reduced to converting the diameter (and straightness and roundness) to an effective area (and distortion coefficient).

Orthogonal Determination of Competing Surfactant Adsorption onto Single-Wall Carbon Nanotubes During Aqueous Two-Polymer Phase Extraction Fluorescence Spectroscopy and Analytical Ultracentrifugation.

A combination of analytical ultracentrifugation (AUC) and fluorescence spectroscopy are utilized to orthogonally probe compositions of adsorbed surfactant layers on the surface of (7,5) species single-wall carbon nanotubes (SWCNTs) under conditions known to achieve differential partitioning in aqueous two-phase extraction (ATPE) separations. Fluorescence emission intensity and AUC anhydrous particle density measurements independently probe and can discriminate between adsorbed surfactant layers on a (7,5) nanotube comprised of either of two common nanotube dispersants, the anionic surfactants sodium deoxycholate and sodium dodecyl sulfate. Measurements on dispersions containing mixtures of both surfactants indicate near total direct exchange of the dominant surfactant species adsorbed to the carbon nanotube at a critical concentration ratio consistent with the ratio leading to partitioning change in the ATPE separation.

Selective CO Reduction Electrocatalysis Using AgCu Nanoalloys Prepared by a "Host-Guest" Method.

Multimetallic nanoalloy catalysts have attracted considerable interest for enhancing the efficiency and selectivity of many electrochemically driven chemical processes. However, the preparation of homogeneous bimetallic alloy nanoparticles remains a challenge. Here, we present a room-temperature and scalable, host-guest approach for synthesis of dilute Cu in Ag alloy nanoparticles.

Understanding Relaxation in the Kob-Andersen Liquid Based on Entropy, String, Shoving, Localization, and Parabolic Models.

We assess the validity of a range of models of glass formation based on molecular dynamics simulation results of the Kob-Andersen (KA) model system under a wide range of constant volume and constant pressure conditions. These models include the Adam-Gibbs model emphasizing configurational entropy, the string model emphasizing collective particle exchange motion, the shoving model emphasizing material elasticity, the localization model emphasizing dynamical free volume, and parabolic models based on the ideas of dynamic facilitation and, alternatively, the hypothesis that glass formation involves an avoided critical point. We demonstrate that these seemingly disparate models all provide a reasonable description of structural relaxation and diffusion data for the KA model system under all simulation conditions considered.

Origin of unique electronic structures of single-atom alloys unraveled by interpretable deep learning.

We uncover the origin of unique electronic structures of single-atom alloys (SAAs) by interpretable deep learning. The approach integrates tight-binding moment theory with graph neural networks to accurately describe the local electronic structure of transition and noble metal sites upon perturbation. We emphasize the complex interplay of interatomic orbital coupling and on-site orbital resonance, which shapes the d-band characteristics of an active site, shedding light on the origin of free-atom-like d-states that are often observed in SAAs involving d10 metal hosts.

Acceleration of ferromagnetic resonance measurements by Bayesian experimental design.

Ferromagnetic resonance (FMR) is a broadly used dynamical measurement used to characterize a wide range of magnetic materials. Applied research and development on magnetic thin film materials is growing rapidly alongside a growing commercial appetite for magnetic memory and computing technologies. The ability to execute high-quality, fast FMR surveys of magnetic thin films is needed to meet the demanding throughput associated with rapid materials exploration and quality control.

DFT-Based Permutationally Invariant Polynomial Potentials Capture the Twists and Turns of CH.

Hydrocarbons are ubiquitous as fuels, solvents, lubricants, and as the principal components of plastics and fibers, yet our ability to predict their dynamical properties is limited to force-field mechanics. Here, we report two machine-learned potential energy surfaces (PESs) for the linear 44-atom hydrocarbon CH using an extensive data set of roughly 250,000 density functional theory (DFT) (B3LYP) energies for a large variety of configurations, obtained using MM3 direct-dynamics calculations at 500, 1000, and 2500 K. The surfaces, based on Permutationally Invariant Polynomials (PIPs) and using both a many-body expansion approach and a fragmented-basis approach, produce precise fits for energies and forces and also produce excellent out-of-sample agreement with direct DFT calculations for torsional and dihedral angle potentials.

Influence of counterion type on the scattering of a semiflexible polyelectrolyte.

Understanding the influence of counterion and backbone solvation on the conformational and thermodynamic properties of polyelectrolytes in solution is one of the main open challenges in polyelectrolyte science. To address this problem, we study the scattering from semidilute solutions of a semiflexible polyelectrolyte, carboxymethyl cellulose (CMC) with alkaline and tetra-alkyl-ammonium (TAA) counterions in aqueous media using small-angle neutron scattering (SANS), and small-angle X-ray scattering (SAXS), which allow us to probe concentration fluctuations of the polymer backbone and counterions. In SAXS, the calculated contrast arises primarily from the polymer backbone for both alkaline and TAA salts of CMC.

Magnetically Tunable Electric Dipolar Interactions of Ultracold Polar Molecules in the Quantum Ergodic Regime.

By leveraging the hyperfine interaction between the rotational and nuclear spin degrees of freedom, we demonstrate extensive magnetic control over the electric dipole moments, electric dipolar interactions, and ac Stark shifts of ground-state alkali-dimer molecules such as KRb(X^{1}Σ^{+}). The control is enabled by narrow avoided crossings and the highly ergodic character of molecular eigenstates at low magnetic fields, offering a general and robust way of continuously tuning the intermolecular electric dipolar interaction for applications in quantum simulation, quantum sensing, and dipolar spinor physics.

Color-map recommendation for MR relaxometry maps.

Purpose: To harmonize the use of color for MR relaxometry maps and therefore recommend the use of specific color-maps for representing , , and maps and their inverses.

Methods: Perceptually linearized color-maps were chosen to have similar color settings as those proposed by Griswold et al. in 2018.

Development of a forensic DNA research grade test material.

Advancements in forensic DNA typing technology and methods have increased sensitivity and, while beneficial, carry the weight of more challenging profile interpretation. In response, the forensic DNA community has often requested more complex reference materials to address commonly encountered measurement and interpretation issues such as complex DNA mixtures, DNA degradation, and PCR inhibition. The National Institute of Standards and Technology (NIST) released Research Grade Test Material 10235: Forensic DNA Typing Resource Samples to support the forensic DNA community.

Microfluidic-Integrated Chip Resonators for Electron Spin Sensing in Submicromolar, Submicroliter Solutions.

Planar or chip microresonators decrease the sample volume required for magnetic resonance spectroscopies to the nanoliter scale. However, the interrogation of nanoliter-scale solution samples on planar sensors is hindered by the lack of microfluidic devices that can simultaneously provide a small total volume and long-term sample stability. Here, we report microfluidic devices that decrease the total required sample volume to the submicroliter scale and also provide long-term physical stability and storability.

Cavity Born-Oppenheimer approximation for molecules and materials via electric field response.

We present an ab initio method for computing vibro-polariton and phonon-polariton spectra of molecules and solids coupled to the photon modes of optical cavities. We demonstrate that if interactions of cavity photon modes with both nuclear and electronic degrees of freedom are treated on the level of the cavity Born-Oppenheimer approximation, spectra can be expressed in terms of the matter response to electric fields and nuclear displacements, which are readily available in standard density functional perturbation theory implementations. In this framework, results over a range of cavity parameters can be obtained without the need for additional electronic structure calculations, enabling efficient calculations on a wide range of parameters.

Multiplexed SERS Detection of Serum Cardiac Markers Using Plasmonic Metasurfaces.

Surface-enhanced Raman spectroscopy (SERS) possesses exquisite molecular-specific properties with single-molecule sensitivity. Yet, translation of SERS into a quantitative analysis technique remains elusive owing to considerable fluctuation of the SERS intensity, which can be ascribed to the SERS uncertainty principle, a tradeoff between "reproducibility" and "enhancement". To provide a potential solution, herein, an integrated multiplexed SERS biosensing strategy is proposed, which features two distinct advantages.

Variable gain DNA nanostructure charge amplifiers for biosensing.

Electronic measurements of engineered nanostructures comprised solely of DNA (DNA origami) enable new signal conditioning modalities for use in biosensing. DNA origami, designed to take on arbitrary shapes and allow programmable motion triggered by conjugated biomolecules, have sufficient mass and charge to generate a large electrochemical signal. Here, we demonstrate the ability to electrostatically control the DNA origami conformation, and thereby the resulting signal amplification, when the structure binds a nucleic acid analyte.

An instrumentation guide to measuring thermal conductivity using frequency domain thermoreflectance (FDTR).

Frequency Domain Thermoreflectance (FDTR) is a versatile technique used to measure the thermal properties of thin films, multilayer stacks, and interfaces that govern the performance and thermal management in semiconductor microelectronics. Reliable thermal property measurements at these length scales (≈10 nm to ≈10 μm), where the physics of thermal transport and phonon scattering at interfaces both grow in complexity, are increasingly relevant as electronic components continue to shrink. While FDTR is a promising technique, FDTR instruments are generally home-built; they can be difficult to construct, align, and maintain, especially for the novice.