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DOE OSTI2026

Single‐Step Recovery of Water from Stable Crude Oil‐Water Emulsion Using Surface Engineered Hybrid Inorganic‐Polymer Membranes

ABSTRACT Separating crude oil from water remains one of the most stubborn challenges in environmental remediation, especially for surfactant‐stabilized emulsions that resist conventional demulsification methods. Here, we report a scalable strategy for achieving near‐zero‐discharge separation of crude oil emulsions using a single superhydrophilic membrane. By applying low‐temperature atomic layer deposition (ALD) of various metal oxides onto activated polyvinylidene fluoride (PVDF) membranes, we create atomically precise surface‐engineered (SE) membranes that maintain an exceptionally strong hydration layer at the membrane‐feed interface, even at high oil loadings. Among the various metal oxides, TiO 2 ‐modified SE membranes exhibit superior interfacial water stability, enabling sustained dewatering of complex crude oil‐water emulsions with >98% separation efficiency and >97% water recovery, compared to only 24.6% water recovery for the pristine membrane. This separation performance surpasses conventional hydrophilic membranes and is comparable to complex Janus channel membrane systems, demonstrating near‐complete emulsion separation using a single membrane. This low‐temperature membrane surface engineering process with atomic‐level precision and potential for scalability via roll‐to‐roll fabrication is promising for industrial‐scale, energy‐efficient water treatment and oil spill remediation applications.

Sengupta, Bratin [Applied Materials Division Argon↗

DOE OSTI2020

Bandgap tuning of two-dimensional materials by sphere diameter engineering

Developing a precise and reproducible bandgap tuning method that enables tailored design of materials is of crucial importance for optoelectronic devices. Towards this end, we report a sphere diameter engineering (SDE) technique to manipulate the bandgap of two-dimensional (2D) materials. A one-to-one correspondence with an ideal linear working curve is established between the bandgap of MoS 2 and the sphere diameter in a continuous range as large as 360 meV. Fully uniform bandgap tuning of all the as-grown MoS 2 crystals is realized due to the isotropic characteristic of the sphere. More intriguingly, both a decrease and an increase of the bandgap can be achieved by constructing a positive or negative curvature. By fusing individual spheres in the melted state, post-synthesis bandgap adjustment of the supported 2D materials can be realized. In conclusion, this SDE technique, showing good precision, uniformity and reproducibility with high efficiency, may further accelerate the potential applications of 2D materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Digital Tuning of the Transition Temperature of Epitaxial VO 2 Thin Films on MgF 2 Substrates by Strain Engineering

Abstract Straining the vanadium dimers along the rutile c ‐axis can be used to tune the metal‐to‐insulator transition (MIT) of VO 2 but has thus far been limited to TiO 2 substrates. In this work VO 2 /MgF 2 epitaxial films are grown via molecular beam epitaxy (MBE) to strain engineer the transition temperature ( T MIT ). First, growth parameters are optimized by varying the synthesis temperature of the MgF 2 (001) substrate ( T S ) using a combination of X‐ray diffraction techniques, temperature dependent transport, and soft X‐ray photoelectron spectroscopy. It is determined that T S values greater than 350 °C induce Mg and F interdiffusion and ultimately the relaxation of the VO 2 layer. Using the optimized growth temperature, VO 2 /MgF 2 (101) and (110) films are then synthesized. The three film orientations display MITs with transition temperatures in the range of 15–60 °C through precise strain engineering.

Howard, Sebastian A.↗

DOE OSTI2024

Lithium inventory tracking as a non-destructive battery evaluation and monitoring method

Tracking the active lithium (Li) inventory in an electrode shows the true state of a Li battery, akin to a fuel gauge for an engine. However, non-destructive Li inventory tracking is currently unavailable. Here, in this work, we used the theoretical capacity of a transition metal oxide to convert capacity into a Li inventory analysis. The Li inventory in electrodes was tracked reliably to show how battery formulations and test methods affect performance. Contrary to capacity, Li inventory tracking reveals stoichiometric variations near the electrode–electrolyte interface. Verifiable results rationalized differences in measurements, clarifying and reducing interferences from cell formulations and experimental manipulations. By tracing four variables from formation to end-of-life, we characterize electrode and cell performance with a thermodynamic framework. Accurate rationalization of subtle differences in Li inventory utilization promises precise battery engineering, evaluation, failure analysis and risk mitigation. The method could be applicable from cell design optimization and fabrication to battery management, improving battery performance and reliability.

25 ENERGY STORAGE↗

DOE OSTI2026

Advances in genetic tools for metabolic engineering of non-conventional yeasts

Non-conventional yeasts are emerging as powerful alternatives to Saccharomyces cerevisiae for metabolic engineering, owing to their innate stress tolerance, broad substrate utilization, and distinctive metabolic capabilities. These attributes position them as promising chassis for producing biofuels, pharmaceuticals, and specialty chemicals. This review synthesizes recent advances in genetic toolkits for four such species—Pichia kudriavzevii (Issatchenkia orientalis), Starmerella bombicola, Debaryomyces hansenii, and Pachysolen tannophilus—highlighting progress across plasmid architectures (episomal and integrative), identification of autonomously replicating sequences and centromeric elements, and the development of safe-harbor genomic loci. We summarize promoter and terminator libraries enabling tunable expression, the expansion of auxotrophic and antifungal selection markers with recycling strategies, and the rapid adaptation of CRISPR-based systems (Cas9 and Cas12a) with optimized guide RNA expression, multiplex editing, and approaches that enhance homologous recombination (e.g., KU70/80 disruption). We also review landing-pad platforms for modular, repeated integrations and transposon-based tools (e.g., piggyBac) that facilitate multigene pathway assembly. Collectively, these innovations are accelerating design-build-test-learn cycles and enabling precise, scalable engineering of non-conventional yeasts. Remaining challenges—including limited species-specific episomal systems, variable transformation efficiencies, genome-stability concerns, and alternative codon usage—define clear priorities for future toolkit development. Together, these advances and open needs chart a path toward robust, sustainable biomanufacturing using diverse non-conventional yeast chassis.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Grain engineering for efficient near-infrared perovskite light-emitting diodes

Metal halide perovskites show promise for next-generation light-emitting diodes, particularly in the near-infrared range, where they outperform organic and quantum-dot counterparts. However, they still fall short of costly III-V semiconductor devices, which achieve external quantum efficiencies above 30% with high brightness. Among several factors, controlling grain growth and nanoscale morphology is crucial for further enhancing device performance. This study presents a grain engineering methodology that combines solvent engineering and heterostructure construction to improve light outcoupling efficiency and defect passivation. Solvent engineering enables precise control over grain size and distribution, increasing light outcoupling to ~40%. Constructing 2D/3D heterostructures with a conjugated cation reduces defect densities and accelerates radiative recombination. The resulting near-infrared perovskite light-emitting diodes achieve a peak external quantum efficiency of 31.4% and demonstrate a maximum brightness of 929 W sr -1 m -2 . These findings indicate that perovskite light-emitting diodes have potential as cost-effective, high-performance near-infrared light sources for practical applications.

42 ENGINEERING↗

DOE OSTI2024

InAs Terahertz Metalens Emitter for Focused Terahertz Beam Generation

Metasurfaces have opened doors to combining multiple photonic functionalities in a single compact device. In particular, the ability to generate short terahertz (THz) pulses with precise wavefront engineering in a single THz metasurface redefined the role metasurfaces can play in THz systems. Here, an InAs metalens emitter which generates and focuses a THz pulse beam is demonstrated using a 130 nm thick InAs metasurface designed as a binary‐phase Fresnel zone plate. The THz beam is focused to a spot of ≈430 μm at 1 THz with a short focal length of 5 mm and large numerical aperture of 0.5. Nanoscale InAs Mie resonators comprising the metasurface enable THz generation with an amplitude as high as 20 times compared to plasmonic THz emitters and several times compared to a 1 mm thick ZnTe crystal. This InAs metasurface emitter provides a new paradigm for designing THz imaging, spectroscopy, and communication systems, where THz beam generation and shaping are performed with a single device without compromising the generation efficiency, while eliminating losses and avoiding limitations of phase matching of conventional nonlinear optics approaches.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Phase transition in two-dimensional monolayer (1L)-molybdenum disulfide induced by atomic S-basal plane gliding via synchrotron X-ray monochromatic beam radiation for superior electronic performance

Here, in this work, we report a novel approach to reduce the channel resistance by inducing a phase transition behavior from 2H to 1T in a monolayer MoS 2 (1L-MoS 2 ) by a synchrotron X-ray monochromatic beam (mono-beam) radiation. The effects of the biphase structure by the mono-beam on the 1L-MoS2 film were investigated using Raman spectra, photoluminescence (PL) spectra, scanning tunneling microscopy, and scanning tunneling spectroscopy, respectively. Through material characterization, we identified that the lateral sliding of S-vacancies along the S-plane in the 1L-MoS 2 is the key reason for the origin of unidirectional phase transition. The precise phase engineering triggered by the mono-beam radiation process allows the realization of field-effect transistors (FET) with 2X improvement in mobility toward a high on/off ratio (~10 8 ) and a near-ideal subthreshold swing of ~88 mV per decade. The validity of the phase engineering could be further extended for its application as a memory device, exhibiting a gate tunable conduction modulation behavior and a high resistance ratio of ~10 2 at a gate bias of 5 V with endurance of ~100 cycles. Furthermore, an artificial neural network using the synaptic weight update with accuracy of ~93 % was achieved.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Construct design for precise DNA insertion in plants

Precise insertion of DNA sequences at targeted locations in plant genomes is pivotal for synthetic biology, genetics, and crop improvement. Construct design plays a critical role in achieving precise insertions, yet practical guidance remains limited. This review provides an in-depth overview of construct design principles and targeted DNA insertion (knock-in) strategies in plants. We assess the strengths, limitations, and construct requirements of current knock-in methods for specific applications, including short, large, and multifragment insertions. Additionally, we explore the potential of adopting advanced nonplant technologies to enhance knock-in efficiency and precision in plants. This review provides a valuable resource for facilitating the effective application of knock-in technologies to genetically improve crops with minimal off-target effects.

DNA construct↗

DOE OSTI2020

Observation of single-defect memristor in an MoS2 atomic sheet

Non-volatile resistive switching, also known as memristor effect, where an electric field switches the resistance states of a two-terminal device, has emerged as an important concept in the development of high-density information storage, computing and reconfigurable systems. The past decade has witnessed substantial advances in non-volatile resistive switching materials such as metal oxides and solid electrolytes. It was long believed that leakage currents would prevent the observation of this phenomenon for nanometre-thin insulating layers. However, the recent discovery of non-volatile resistive switching in two-dimensional monolayers of transition metal dichalcogenide and hexagonal boron nitride sandwich structures (also known as atomristors) has refuted this belief and added a new materials dimension owing to the benefits of size scaling. Here we elucidate the origin of the switching mechanism in atomic sheets using monolayer MoS 2 as a model system. Atomistic imaging and spectroscopy reveal that metal substitution into a sulfur vacancy results in a non-volatile change in the resistance, which is corroborated by computational studies of defect structures and electronic states. These findings provide an atomistic understanding of non-volatile switching and open a new direction in precision defect engineering, down to a single defect, towards achieving the smallest memristor for applications in ultra-dense memory, neuromorphic computing and radio-frequency communication systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

CRISPR/Cas9-based gene activation and base editing in Populus

The genus Populus has long been used for environmental, agroforestry and industrial applications worldwide. Today Populus is also recognized as a desirable crop for biofuel production and a model tree for physiological and ecological research. As such, various modern biotechnologies, including CRISPR/Cas9-based techniques, have been actively applied to Populus for genetic and genomic improvements for traits such as increased growth rate and tailored lignin composition. However, CRISPR/Cas9 has been primarily used as the active Cas9 form to create knockouts in the hybrid poplar clone “717-1B4” (P. tremula x P. alba clone INRA 717-1B4). Alternative CRISPR/Cas9-based technologies, e.g. those involving modified Cas9 for gene activation and base editing, have not been evaluated in most Populus species for their efficacy. Here we employed a deactivated Cas9 (dCas9)-based CRISPR activation (CRISPRa) technique to fine-tune the expression of two target genes, TPX2 and LecRLK-G which play important roles in plant growth and defense response, in hybrid poplar clone “717-1B4” and poplar clone “WV94” (P. deltoides “WV94”), respectively. We observed that CRISPRa resulted in 1.2-fold to 7.0-fold increase in target gene expression through transient expression in protoplasts and Agrobacterium-mediated stable transformation, demonstrating the effectiveness of dCas9-based CRISPRa system in Populus. In addition, we applied Cas9 nickase (nCas9)-based cytosine base editor (CBE) to precisely introduce premature stop codons via C-to-T conversion, with an efficiency of 13%–14%, in the target gene PLATZ which encodes a transcription factor involved in plant fungal pathogen response in hybrid poplar clone “717-1B4”. Overall, we showcase the successful application of CRISPR/Cas-based technologies in gene expression regulation and precise gene engineering in two Populus species, facilitating the adoption of emerging genome editing tools in woody species.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

High-throughput mapping of the phage resistance landscape in E. coli

Bacteriophages (phages) are critical players in the dynamics and function of microbial communities and drive processes as diverse as global biogeochemical cycles and human health. Phages tend to be predators finely tuned to attack specific hosts, even down to the strain level, which in turn defend themselves using an array of mechanisms. However, to date, efforts to rapidly and comprehensively identify bacterial host factors important in phage infection and resistance have yet to be fully realized. Here, we globally map the host genetic determinants involved in resistance to 14 phylogenetically diverse double-stranded DNA phages using two model Escherichia coli strains (K-12 and BL21) with known sequence divergence to demonstrate strain-specific differences. Using genome-wide loss-of-function and gain-of-function genetic technologies, we are able to confirm previously described phage receptors as well as uncover a number of previously unknown host factors that confer resistance to one or more of these phages. We uncover differences in resistance factors that strongly align with the susceptibility of K-12 and BL21 to specific phage. We also identify both phage specific mechanisms, such as the unexpected role of cyclic-di-GMP in host sensitivity to phage N4, and more generic defenses, such as the overproduction of colanic acid capsular polysaccharide that defends against a wide array of phages. Our results indicate that host responses to phages can occur via diverse cellular mechanisms. Our systematic and high-throughput genetic workflow to characterize phage-host interaction determinants can be extended to diverse bacteria to generate datasets that allow predictive models of how phage-mediated selection will shape bacterial phenotype and evolution. The results of this study and future efforts to map the phage resistance landscape will lead to new insights into the coevolution of hosts and their phage, which can ultimately be used to design better phage therapeutic treatments and tools for precision microbiome engineering.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Topological Defect Mediated Helical Phase Reorientation by Uniaxial Stress

Strain engineering enables precise, energy-efficient control of nanoscale magnetism. However, unlike well-studied strain-dislocation interactions in mechanical deformation, the spatial evolution of strain-induced spin rearrangement remains poorly understood. Using Lorentz transmission electron microscopy, we manipulate and observe helical domain reorientation under quantitatively applied uniaxial tensile stress. Our findings reveal striking similarity to plastic deformation in metals, where the critical stress for propagation vector ( Q ) reorientation depends on its angle with the stress direction. Magnetic defects mediate reorientation via “break-and-reconnect” or “dislocation gliding–annihilation” processes. Simulations confirm that strain-induced anisotropic Dzyaloshinskii-Moriya interaction may play a key role. These insights advance strain-driven magnetism and offer a promising route for energy-efficient magnetic nanophase control in next-generation information technology. Published by the American Physical Society 2025

36 MATERIALS SCIENCE↗

DOE OSTI2023

Differentiable Neural Architecture, Mixed Precision and Accelerator Co-Search

Quantization, effective Neural Network architecture, and efficient accelerator hardware are three important design paradigms to maximize accuracy and efficiency. Mixed Precision Quantization is a process of assigning different precision to different Neural Network layers for optimized inference. Neural Architecture Search (NAS) is a process of automatically designing the neural network for a task and can also be extended to search for the precision of each weight and activation matrix. In this paper, we develop the following three methods: (i) Fast Differentiable Hardware-aware Mixed Precision Quantization Search method to find optimal precision, (ii) Joint Differentiable hardware-aware Architecture and Mixed Precision Quantization Co-search, (iii) Joint Accelerator, Architecture, and Precision triple co-search to find best possibilities in all the three worlds. We demonstrate the effectiveness of our proposed methods targeting Bitfusion accelerator by searching mixed precision models on MobilenetV2. We achieve better accuracy-latency trade-off models than the manually designed and previously proposed search methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Soil Sensors in Agriculture: From Unsustainable to Biodegradable

Commercially available bi-metallic temperature sensors have long exploited differential thermal expansions between materials to produce an actuation-induced readout from a bi-metal helix. When dispersed in agricultural land, electronic components are used to transmit information at the cost of an increased environmental footprint. This paper briefly recaps the proposed sensor, which employs a biodegradable bi-material helix composed of a polymer and metal. Proposed polymer sheetings of cellulose acetate and polylactic acid are characterized via TGA, DMA, and DSC to evaluate plasticizer content, shrinkage, and an appropriate sensor work-use range. Finally, the deflection of non-biodegradable bi-polymer strips is quantified for various combinations to determine if bi-polymer deflection is possible.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Machine Learning-Driven Conservative-to-Primitive Conversion in Hybrid Piecewise Polytropic and Tabulated Equations of State

We present a novel machine learning (ML)-based method to accelerate conservative-to-primitive inversion, focusing on hybrid piecewise polytropic and tabulated equations of state. Traditional root-finding techniques are computationally expensive, particularly for large-scale relativistic hydrodynamics simulations. To address this, we employ feedforward neural networks (NNC2PS and NNC2PL), trained in PyTorch (2.0+) and optimized for GPU inference using NVIDIA TensorRT (8.4.1), achieving significant speedups with minimal accuracy loss. The NNC2PS model achieves 𝐿 1 and 𝐿 ∞ errors of 4.54 × 10 −7 and 3.44 × 10−6, respectively, while the NNC2PL model exhibits even lower error values. TensorRT optimization with mixed-precision deployment substantially accelerates performance compared to traditional root-finding methods. Specifically, the mixed-precision TensorRT engine for NNC2PS achieves inference speeds approximately 400 times faster than a traditional single-threaded CPU implementation for a dataset size of 1,000,000 points. Ideal parallelization across an entire compute node in the Delta supercomputer (dual AMD 64-core 2.45 GHz Milan processors and 8 NVIDIA A100 GPUs with 40 GB HBM2 RAM and NVLink) predicts a 25-fold speedup for TensorRT over an optimally parallelized numerical method when processing 8 million data points. Moreover, the ML method exhibits sub-linear scaling with increasing dataset sizes. We release the scientific software developed, enabling further validation and extension of our findings. By exploiting the underlying symmetries within the equation of state, these findings highlight the potential of ML, combined with GPU optimization and model quantization, to accelerate conservative-to-primitive inversion in relativistic hydrodynamics simulations.

conservative-to-primitive conversion↗

DOE OSTI2023

Integrated photonic molecule Brillouin laser with a high-power sub-100-mHz fundamental linewidth

Photonic integrated lasers with an ultra-low fundamental linewidth and a high output power are important for precision atomic and quantum applications, high-capacity communications, and fiber sensing, yet wafer-scale solutions have remained elusive. Here we report an integrated stimulated Brillouin laser (SBL), based on a photonic molecule coupled resonator design, that achieves a sub-100-mHz fundamental linewidth with greater than 10-mW output power in the C band, fabricated on a 200-mm silicon nitride (Si 3 N 4 ) CMOS-foundry compatible wafer-scale platform. The photonic molecule design is used to suppress the second-order Stokes (S2) emission, allowing the primary lasing mode to increase with the pump power without phase noise feedback from higher Stokes orders. The nested waveguide resonators have a 184 million intrinsic and 92 million loaded Q, over an order of magnitude improvement over prior photonic molecules, enabling precision resonance splitting of 198 MHz at the S2 frequency. We demonstrate S2-suppressed single-mode SBL with a minimum fundamental linewidth of 71±18 mHz, corresponding to a 23±6-mHz 2 /Hz white-frequency-noise floor, over an order of magnitude lower than prior integrated SBLs, with an ∼11-mW output power and 2.3-mW threshold power. The frequency noise reaches the resonator-intrinsic thermo-refractive noise from 2-kHz to 1-MHz offset. The laser phase noise reaches −155 dBc/Hz at 10-MHz offset. The performance of this chip-scale SBL shows promise not only to improve the reliability and reduce size and cost but also to enable new precision experiments that require the high-speed manipulation, control, and interrogation of atoms and qubits. Realization in the silicon nitride ultra-low loss platform is adaptable to a wide range of wavelengths from the visible to infrared and enables integration with other components for systems-on-chip solutions for a wide range of precision scientific and engineering applications including quantum sensing, gravitometers, atom interferometers, precision metrology, optical atomic clocks, and ultra-low noise microwave generation.

Liu, Kaikai (ORCID:0000000213609646)↗

DOE OSTI2022

Predictive coarse-grained (CG) modeling of morphologies in polymer nanocomposites with specific and directional intermolecular interactions (Final Report)

The overarching goal of the proposed work was to develop predictive models for investigating structure and dynamics in soft materials with chemistries that have specific and directional molecular interactions. The motivation behind studying materials with specific and directional interactions lies in the many desirable features these interactions provide when designing novel soft materials. Soft materials with specific and direction interactions (such as hydrogen bonds or H-bonds) can have a) thermally reversible phase behavior with different functions with varying temperature, b) precisely tuned nanostructure with desirable geometries that afford unique physical properties (e.g., color response, mechanical properties) and c) well-mixed/blended morphologies that are useful for variety of applications in energy field (e.g., materials for batteries require use of blended polymers where one domain gives superior mechanical properties and one domain promotes electrical conduction). Notably, biology makes extensive use of specific and directional interactions, in many cases based on H-bonds, to construct materials with precisely defined architectures and properties. Engineered soft materials with precisely tuned nanostructures and improved processiblity through thermoresponsive phase behavior are useful in numerous applications that are relevant to the Department of Energy (DOE) including high efficiency electronic devices, light-weight high-strength composite materials for batteries and fuel cells, and polymer membranes for separations, etc. While past computational studies have been tremendously useful in understanding molecular phenomena and guiding synthesis of new macromolecular soft materials for a wide variety of applications, the inability to capture small scale specific and directional interactions alongside macromolecular length and time scales represented a key limitation of most studies to date. Our work in this project addressed this grand challenge in computational materials chemistry, i.e., ability to model the anisotropic, directional, and specific interactions that govern the behavior of many macromolecular soft matter systems of interest, thus, has greatly expanded the predictive potential of simulations. Specifically the key outcomes were: successful development of new coarse-grained (CG) polymer models to study generic and specific polymer chemistries in which hydrogen-bonding interactions are dominant. These CG models were then used in molecular simulations to study structure and thermodynamics in polymer nanocomposites and blends; some studies were conducted in collaboration with experimentalists. We also published a perspective and a viewpoint which included some of the work we completed in this DOE project; we believe these perspective and viewpoint articles guide other researchers in the soft materials community on how to extend the computational approaches and models we have developed for the purposes of their studies.

36 MATERIALS SCIENCE↗