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DOE OSTI2020

Metallization of diamond

Experimental discovery of ultralarge elastic deformation in nanoscale diamond and machine learning of its electronic and phonon structures have created opportunities to address new scientific questions. Can diamond, with an ultrawide bandgap of 5.6 eV, be completely metallized, solely under mechanical strain without phonon instability, so that its electronic bandgap fully vanishes? Through first-principles calculations, finite-element simulations validated by experiments, and neural network learning, we show here that metallization/demetallization as well as indirect-to-direct bandgap transitions can be achieved reversibly in diamond below threshold strain levels for phonon instability. We identify the pathway to metallization within six-dimensional strain space for different sample geometries. We also explore phonon-instability conditions that promote phase transition to graphite. These findings offer opportunities for tailoring properties of diamond via strain engineering for electronic, photonic, and quantum applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

ABF Industry Engagement Lab Call with Danimer Scientific

This Agile BioFoundry Directed Funding Opportunity project with Danimer Scientific focuses on the development of a strain and a corresponding bioprocess to convert bio-based feedstocks to mixed composition polyhydroxyalkanoates (PHAs). Danimer Scientific produces PHAs today at industrial scale in proprietary strains and for many applications where bio-based, biodegradable materials are advantaged. The project team consists of NREL to lead the strain engineering efforts, PNNL to conduct systems biology experiments that will inform further strain engineering, and Danimer to conduct bioprocess development and materials development. To date, we have on-boarded Danimer strains and demonstrated successful engineering thereof. We anticipate conducting systems biology studies in Spring 2023. Overall, the impact of this DFO project could be improved material properties accessed through the Design-Build-Test-Learn cycle for designer PHA production.

bio-based feedstocks↗

DOE OSTI2023

Combinatorial gene inactivation of aldehyde dehydrogenases mitigates aldehyde oxidation catalyzed by E. coli resting cells

Aldehydes are attractive chemical targets both as end products in the flavors and fragrances industry and as synthetic intermediates due to their propensity for C–C bond formation. Here, in this study, we identify and address unexpected oxidation of a model collection of aromatic aldehydes, including many that originate from biomass degradation. When diverse aldehydes are supplemented to E. coli cells grown under aerobic conditions, as expected they are either reduced by the wild-type MG1655 strain or stabilized by a strain engineered for reduced aromatic aldehyde reduction (the E. coli RARE strain). Surprisingly, when these same aldehydes are supplemented to resting cell preparations of either E. coli strain, under many conditions we observe substantial oxidation. By performing combinatorial inactivation of six candidate aldehyde dehydrogenase genes in the E. coli genome using multiplexed automatable genome engineering (MAGE), we demonstrate that this oxidation can be substantially slowed, with greater than 50% retention of 6 out of 8 aldehydes when assayed 4 h after their addition. Given that our newly engineered strain exhibits reduced oxidation and reduction of aromatic aldehydes, we dubbed it the E. coli ROAR strain. We applied the new strain to resting cell biocatalysis for two kinds of reactions – the reduction of 2-furoic acid to furfural and the condensation of 3-hydroxybenzaldehyde and glycine to form a non-standard β-hydroxy-α-amino acid. In each case, we observed substantial improvements in product titer 20 h after reaction initiation (9-fold and 10-fold, respectively). Moving forward, the use of this strain to generate resting cells should allow aldehyde product isolation, further enzymatic conversion, or chemical reactivity under cellular contexts that better accommodate aldehyde toxicity.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Data for Complete and Efficient Conversion of Plant Cell Wall Hemicellulose into High-Value Bioproducts by Engineered Yeast

Plant cell wall hydrolysates contain not only sugars but also substantial amounts of acetate, a fermentation inhibitor that hinders bioconversion of lignocellulose. Despite the toxic and non-consumable nature of acetate during glucose metabolism, we demonstrate that acetate can be rapidly co-consumed with xylose by engineered Saccharomyces cerevisiae . The co-consumption leads to a metabolic re-configuration that boosts the synthesis of acetyl-CoA derived bioproducts, including triacetic acid lactone (TAL) and vitamin A, in engineered strains. Notably, by co-feeding xylose and acetate, an engineered strain produces 23.91 g/L TAL with a productivity of 0.29 g/L/h in bioreactor fermentation. This strain also completely converts a hemicellulose hydrolysate of switchgrass into 3.55 g/L TAL. These findings establish a versatile strategy that not only transforms an inhibitor into a valuable substrate but also expands the capacity of acetyl-CoA supply in S. cerevisiae for efficient bioconversion of cellulosic biomass.

Conversion↗

DOE OSTI2020

Development of genetic tools for the thermophilic filamentous fungus Thermoascus aurantiacus

Abstract Background Fungal enzymes are vital for industrial biotechnology, including the conversion of plant biomass to biofuels and bio-based chemicals. In recent years, there is increasing interest in using enzymes from thermophilic fungi, which often have higher reaction rates and thermal tolerance compared to currently used fungal enzymes. The thermophilic filamentous fungus Thermoascus aurantiacus produces large amounts of highly thermostable plant cell wall-degrading enzymes. However, no genetic tools have yet been developed for this fungus, which prevents strain engineering efforts. The goal of this study was to develop strain engineering tools such as a transformation system, a CRISPR/Cas9 gene editing system and a sexual crossing protocol to improve the enzyme production. Results Here, we report Agrobacterium tumefaciens -mediated transformation (ATMT) of T. aurantiacus using the hph marker gene, conferring resistance to hygromycin B. The newly developed transformation protocol was optimized and used to integrate an expression cassette of the transcriptional xylanase regulator xlnR , which led to up to 500% increased xylanase activity. Furthermore, a CRISPR/Cas9 gene editing system was established in this fungus, and two different gRNAs were tested to delete the pyrG orthologue with 10% and 35% deletion efficiency, respectively. Lastly, a sexual crossing protocol was established using a hygromycin B- and a 5-fluoroorotic acid-resistant parent strain. Crossing and isolation of progeny on selective media were completed in a week. Conclusion The genetic tools developed for T. aurantiacus can now be used individually or in combination to further improve thermostable enzyme production by this fungus.

09 BIOMASS FUELS↗

DOE OSTI2021

Complete and efficient conversion of plant cell wall hemicellulose into high-value bioproducts by engineered yeast

Abstract Plant cell wall hydrolysates contain not only sugars but also substantial amounts of acetate, a fermentation inhibitor that hinders bioconversion of lignocellulose. Despite the toxic and non-consumable nature of acetate during glucose metabolism, we demonstrate that acetate can be rapidly co-consumed with xylose by engineered Saccharomyces cerevisiae . The co-consumption leads to a metabolic re-configuration that boosts the synthesis of acetyl-CoA derived bioproducts, including triacetic acid lactone (TAL) and vitamin A, in engineered strains. Notably, by co-feeding xylose and acetate, an enginered strain produces 23.91 g/L TAL with a productivity of 0.29 g/L/h in bioreactor fermentation. This strain also completely converts a hemicellulose hydrolysate of switchgrass into 3.55 g/L TAL. These findings establish a versatile strategy that not only transforms an inhibitor into a valuable substrate but also expands the capacity of acetyl-CoA supply in S. cerevisiae for efficient bioconversion of cellulosic biomass.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Distributed strain sensing using Bi-metallic coated fiber optic sensors embedded in stainless steel

Silica fiber optic sensors are resistant to corrosive environments and high temperatures, making them attractive candidates for harsh conditions found in nuclear and aerospace industries. Moreover, fibers can be deployed remotely for continuous measuring of spatially distributed temperatures and strains. Here, this study investigated embedding a Ni/Cu bi-metallic coated fiber in a stainless-steel 316 (SS316) matrix using laser powder bed fusion towards functionalizing metal components for site-specific health monitoring. The embedded fiber was continuously interrogated during controlled heating to 1000°C. The measured fiber strains were similar to the expected differential thermal strains between the fiber and the SS316 matrix, until divergent behavior was observed at temperatures >500°C. No debonding at the matrix–coating–fiber interfaces was observed during microscopy, but significant interactions between the coatings and matrix resulted in diffusion-driven chemistry variations and Kirkendall void formation. Applying the strain-lag theory revealed plastic behavior in the Ni coating at temperatures >500°C, limiting the strain transfer to the fiber at higher temperatures. It was estimated that the elastic modulus in the Ni coating had decreased from ~200 GPa at room temperature to below 40 GPa, starting at 600°C. The low elastic modulus above 600°C is within the margin of what the tangent modulus would be in the case of bilinear isotropic hardening. Regardless of the divergent strain transfer at higher temperatures, the fiber was exposed to the equivalent of 1.9 % engineering strain at 1000°C, but measured only a 0.7 % engineering strain due to the poor strain transfer. Although compensating for the plastic behavior of Ni proved challenging, the bonding of a brittle silica fiber to a metal matrix surviving to 1000°C invites potential iterations on coating material for future application. For example, the embedded fiber is sufficient for acoustic energy transfer, realizing high temperature distributed acoustic sensing.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Prestraining and Its Influence on Subsequent Fatigue Life

An experimental program was conducted to study the damaging effects of tensile and compressive prestrains on the fatigue life of nickel-base, Inconel 718 superalloy at room temperature. To establish baseline fatigue behavior, virgin specimens with a solid uniform gage section were fatigued to failure under fully-reversed strain-control. Additional specimens were prestrained to 2 percent, 5 percent, and 10 percent (engineering strains) in the tensile direction and to 2 percent (engineering strain) in the compressive direction under stroke-control, and were subsequently fatigued to failure under fully-reversed strain-control. Experimental results are compared with estimates of remaining fatigue lives (after prestraining) using three life prediction approaches: (1) the Linear Damage Rule; (2) the Linear Strain and Life Fraction Rule; and (3) the nonlinear Damage Curve Approach. The Smith-Watson-Topper parameter was used to estimate fatigue lives in the presence of mean stresses. Among the cumulative damage rules investigated, best remaining fatigue life predictions were obtained with the nonlinear Damage Curve Approach.

Halford, Gary R.↗

DOE OSTI2025

Anisotropic structure and optical engineering of strontium titanate and zirconia responding to sequential hydrogen and helium irradiation

Unraveling the correlation between strain engineering with anisotropic optical properties via nanoscale defects gradually evolved into a strategy for fundamental studies and technological applications, yet it remains understudied in functional complex oxides compared to metals and semiconductors. Here, the methodology of strain engineering for the determination of the lattice parameters, parallel/normal to the sample surface, in the individual layers of single-crystalline superlattices is derived, which is based on analysis of high-angle X-ray diffraction measurements in combination with diffraction reciprocal space mapping. With modeling that takes into account the effect of elastic properties, two elastically anisotropic materials, SrTiO 3 and ZrO 2 , have been compared in terms of defect-induced elastic strain caused by individual and sequential H + and He 2+ irradiation. The anisotropic lattice swelling with corresponding refractive index, and obstructive behavior of elastic strain recovery are demonstrated in SrTiO 3 , while approaching strain behaviors accompanied by isotropic refractive index distribution in both orientations are confirmed in ZrO 2 . Under sequential He 2+ /H + irradiation, pre-existing He-vacancy complexes acted as vacancy traps, preferentially capturing H + clusters to induce lattice distortion and enhance absorption. Nanohardness increments (ΔH) calculated by the DBH model matched nanoindentation results, confirming that sequential irradiation generated higher indentation yield stress than individual irradiations.

Anisotropic expansion↗

DOE OSTI2021

Tuning magnetic and optical properties through strain in epitaxial LaCrO 3 thin films

We report on the effect of epitaxial strain on magnetic and optical properties of perovskite LaCrO 3 (LCO) single crystal thin films. Epitaxial LCO thin films are grown by pulsed laser deposition on proper choice of substrates to impose different strain states. A combined experimental and theoretical approach is used to demonstrate the direct correlation between lattice-strain and functional properties. The magnetization results show that the lattice anisotropy plays a critical role in controlling the magnetic behavior of LCO films. The strain induced tetragonality in the film lattice strongly affects the optical transitions and charge transfer gap in LCO. This study opens possibilities to tailor the functional properties of LCO and related materials by strain engineering in epitaxial growth.

36 MATERIALS SCIENCE↗

DOE OSTI2025

3D strain field reconstruction by inversion of dynamical scattering

Strain governs not only the mechanical response of materials but also their electronic, optical, and catalytic properties. For this reason, the measurement of the 3D strain field is crucial for a detailed understanding and for further development of material properties through strain engineering. However, measuring strain variations along the electron beam direction has remained a major challenge for (scanning-) transmission electron microscopy (S/TEM). In this article, we present a method for 3D strain field determination using 4D-STEM. The method is based on the inversion of dynamical diffraction effects, which occur at strain field variations along the beam direction. We test the method against simulated data with a known ground truth and demonstrate its application to an experimental 4D-STEM dataset from an inclined pseudomorphically grown Al0.47Ga0.53N layer.

Niermann, Laura↗

DOE OSTI2021

Strain-Induced Lateral Heterostructures in Patterned Semiconductor Nanomembranes for Micro- and Optoelectronics

The ability to tailor the energy band lineup of semiconductor materials plays a key role in the development of many electronic and optoelectronic devices and normally relies on heteroepitaxy. In this work, we report a different method, based on strain engineering, for the controlled introduction of variations in bandgap energy with lateral position in thin films. External stress is applied on Ge nanomembranes stacked with an array of amorphous-Si pillars in order to create a non-uniform strain (and therefore bandgap energy) distribution commensurate with the sample thickness variations. The resulting strain profiles are mapped using Bragg diffraction with a hard X-ray probe featuring nanoscale spatial resolution. Compared with traditional heterostructures grown by epitaxial techniques, these strain-engineered samples involve a single chemical composition and are not limited in the choice of compatible materials by any restriction imposed by lattice-matching requirements. Furthermore, their energy band lineups can be patterned in nearly arbitrary shapes using nanolithography to control the thickness profile and can be tuned actively by varying the applied stress. As a result, these structures are attractive for a wide range of device applications (including lasers, LEDs, solar cells, and thermoelectrics) that require complex heterostructure lineups with multiple bandgap energies.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Electronic structure and oxophilicity optimization of mono-layer Pt for efficient electrocatalysis

The slow kinetics of the anodic hydrogen oxidation reaction (HOR) in alkaline medium is one of the limitations for anion exchange membrane fuel cells (AEMFCs). Hence, accurately regulate and understand catalytic interface structure are essential to solve this bottleneck and reveal the structure-activity relationship. In this work, a novel trimetal core-shell model with mono-layer Pt-shell is employed for hydrogen electrooxidation to avoid thermodynamic driven bulk/surface composition deviation. On account of the atomic radius discrepancies of 3d-transition metals M (M = Fe, Co and Cu), the electronic structure of mono-layer Pt is regulated by the strain-engineered Pd-M core and the electrocatalytic activity for HOR is tuned accordingly. Nevertheless, step-by-step electrochemical monitoring and surface-treatment experiments indicate that the oxophilicity optimization by low-valence M(OH) x species, rather than the hydrogen binding energy (HBE) optimization caused by strain engineering, influence the activity obviously. It is mainly derived from the enhanced adsorption of OH ad and accelerated desorption of the H ad . The trimetal core-shell model breathes new life into the low-Pt catalyst design for hydrogen electrooxidation reaction.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Systems Engineering of Rhodococcus opacus to Enable Production of Drop-in Fuels from Lignocellulose

Production of drop-in fuels from lignocellulose using Rhodococcus opacus PD630 (hereafter R. opacus) is a challenging goal. During the grant period we have pushed the field forward significantly in several areas of research. Towards the end goal of accelerating the adoption of R. opacus in biofuel production, during the grant period we have expanded the phenotypic characterization of R. opacus grown in single aromatic (model lignocellulosic) compounds or their mixtures, modeling the growth conditions in lignocellulosic biomass. Harnessing the power of adaptive evolution, we produced evolved R. opacus isolates with superior lignin valorization capabilities and identified differentially expressed genes and pathways after adaptation. We used next generation multi-omic techniques such as genomic, transcriptomic, and metabolomic analyses, to identify the catabolic pathways used by R. opacus to degrade aromatic compounds and funnel these degradation products into central metabolism, as well as the aromatic transport genes required for increased tolerance and utilization. Taking this information one step further, we identified endogenous transcription factors and regulatory mechanisms important for degradation of five model aromatic compounds. To accurately estimate R. opacus growth and consumption on model lignin compounds we pioneered the use of novel extraction procedures prior to GC-MS analysis. Alongside 13 C-metabolic flux analysis, we have elucidated the metabolic routes preferred by Rhodococcus opacus during aromatic compound degradation. Finally, we used in tandem lipidomics and high-resolution mass spectrometry to identify the modulation of mycolic acids and phospholipid membrane composition modification as a strategy for aromatic tolerance in R. opacus. Being a non-model organism, R. opacus lacks the breadth of tools and technical foundation which drive biofuel research in more well-understood microbes such as Escherichia coli. To reduce this burden for use, we designed and produced new tools for genomic manipulation and engineering in R. opacus. These engineering breakthroughs support efficient genomic editing, enabling gene overexpression, repression, and genetic alteration. Using these tools, we have generated synthetically engineered strains with increased lipogenesis and growth, both positive traits required for increased lignin valorization. Optimizing engineered strains for biofuel production from lignocellulose requires extremely sophisticated synthetic rewiring of metabolism. To facilitate systems-level reorganization of metabolism in R. opacus, we created a genome-scale model that accurately predicts metabolic flux and growth rates on the aromatic compound phenol. Lignin requires extensive pre-treatment before biological degradation by R. opacus. Towards an eventual goal of degrading real-world lignin, we developed new depolymerization processes to generate lignin breakdown products (LBP). We optimized LBP storage and composition analysis techniques, enabling accurate prediction of specific LBP compound integration into cell wall components. Overall, through the work funded by this grant we generated 20 manuscripts (17 published, 3 in review/preparation), methods for increased accuracy in metabolomics of aromatic compounds, multiple genetic tools for altering the R. opacus genome, genome scale models for predicting flux through metabolic pathways, as well as multi-omic data for community use. The work funded by this grant has increased the knowledge of aromatic degradation in bacteria and advanced our efforts to optimize R. opacus for lignin valorization.

09 BIOMASS FUELS↗

DOE OSTI2021

The bioprocess TEA calculator: An online technoeconomic analysis tool to evaluate the commercial competitiveness of potential bioprocesses

Techno-economic analysis connects R&D, engineering, and business. By linking process parameters to financial metrics, it allows researchers to understand the factors controlling the potential success of their technologies. In particular, metabolic and bioprocess engineering, as disciplines, are aimed at engineering cells to synthesize products with an ultimate goal of commercial deployment. As a result it is critical to be able to understand the potential impact of strain engineering strategies and lab scale results on commercial potential. To date, while numerous techno-economic models have been developed for a wide variety of bioprocesses, they have either required process engineering expertise to adapt and/or use or do not directly connect financial outcomes to potential strain engineering results. Despite the clear value of techno-economic analysis, these challenges have made it inaccessible to many researchers. Furthermore, the tool, currently focused on aerobic fermentation processes, can be used to understand the impact of fermentation level metrics on the commercial potential of a bioprocess for the production of a wide variety of organic molecules. Using the calculator, I review the commercially relevant targets for an aerobic bioprocess for the production of diethyl malonate.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

The influence of cooling rates on strain phase diagrams and domain structures of ferroelectric thin films: A case study of PbTiO 3

Strain engineering has been established as an effective approach to control phase equilibria, domain configurations, and functional properties of ferroelectric thin films. Temperature-strain phase diagrams have been used as powerful tools for providing insights into strain engineering. However, almost all existing phase diagrams established using the phase-field approach assume quenching conditions without considering actual cooling rates during the post-deposition annealing process of ferroelectric thin films. Within this work, we systematically investigate the influence of cooling rates on domain structures and the strain-phase diagram of ferroelectric thin films using phase-field simulations, taking PbTiO 3 thin films as a model system. We found that both the position of phase boundaries in the strain phase diagrams and the domain morphology are significantly influenced by the cooling rates. It is revealed that while the paraelectric-ferroelectric phase boundary remains invariant, the phase boundaries between single-phase and multi-phase regions tend to shift toward the corresponding multi-phase region as the cool rate reduces. Slow cooling generally leads to more ordered domain structures with increased domain size. Using the obtained equilibrium domain structures, we calculated effective thermal conductivities and found significant variations that can be tuned by the cooling rates. In conclusion, this work reveals an underexplored yet critical impact of cooling rates on phase equilibria and domain structures in ferroelectric thin films, which may inspire further fine-tuning of domains and domain walls in low-dimensional ferroelectrics for multifunctional applications.

Domain structures↗

DOE OSTI2025

Integrating catalytic fractionation and microbial funneling to produce 2-pyrone-4,6-dicarboxylic acid and ethanol

Replacing biorefinery designs that use stepwise fractionation, depolymerization, and conversion processes with designed tandem process steps can greatly reduce a biorefinery's operating costs and environmental impact. Reductive Catalytic Fractionation (RCF) is a highly efficient lignin-first approach that combines biomass fractionation and lignin depolymerization to generate a hydrogenolysis oil and pulp. The oil is composed of a complex mixture of phenolic monomers, dimers, and oligomers. Intergrating this chemical deconstruction process with microbial funneling of phenolics can simplify the product mixture and make high-value products. We applied RCF to poplar biomass in a biomass-to-bioproduct processing chain in which the phenolics were funneled to 2-pyrone-4,6-dicarboxylic acid (PDC) by an engineered strain of Novosphingobium aromaticivorans DSM12444. The pulp was enzymatically digested and the glucose and xylose was funneled to ethanol by an engineered strain of Saccharomyces cerevisiae GLBRCY945. By combining biomass fractionation and lignin depolymerization we removed a costly processing step that directly translated into a 29% reduction in the minimum selling price of PDC. This work combines experimentation with process modeling of an integrated biorefinery design to show how utilizing tandem process steps can significantly reduce operating expenses and environmental impact of upgrading lignocellulosic biomass to a portfolio of high value products.

Sener, Canan [Great Lakes Bioenergy Research Cente↗

DOE OSTI2020

Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities

Strain-engineering of bimetallic nanomaterials is an important design strategy for developing new catalysts. In this paper, we introduce an approach for including strain effects into a recently introduced, density functional theory (DFT)-based alloy stability model. The model predicts adsorption site stabilities in nanoparticles and connects these site stabilities with catalytic reactivity and selectivity. Strain-based dependencies will increase the model’s accuracy for nanoparticles affected by finite-size effects. In addition to the stability of small nanoparticles, strain also influences the heat of adsorption of epitaxially grown metal-on-metal adlayers. In this respect, we successfully benchmark the strain-including alloy stability model with previous experimentally determined trends in the heats of adsorption of Au and Cu adlayers on Pt (111). For these systems, our model predicts stronger bimetallic interactions in the first monolayer than monometallic interactions in the second monolayer. We explicitly quantify the interplay between destabilizing strain effects and the energy gained by forming new metal–metal bonds. While tensile strain in the first Cu monolayer significantly destabilizes the adsorption strength, compressive strain in the first Au monolayer has a minimal impact on the heat of adsorption. Hence, this study introduces and, by comparison with previous experiments, validates an efficient DFT-based approach for strain-engineering the stability, and, in turn, the catalytic performance, of active sites in bimetallic alloys with atomic level resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗