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At least 739 records · Page 41

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DOE OSTI2021

New strategy for liquefying corn stover pellets

The movement of solid material into and between unit operations within a biorefinery is a bottleneck in reaching design capacity, with formation of biomass slurries needed to introduce feedstock. Corn stover slurries have been achieved from dilute acid, pretreated materials resulting in slurry concentrations of up to about 150 g/L, above which flowability is compromised. We report a new strategy to liquefy corn stover at higher solids concentration (300 g/L) by initially cooking it with the enzyme mimetic maleic acid at 40 mM and 150°C. This is followed by 6 h of enzymatic modification at 1 FPU (2.2 mg protein)/g solids, resulting in a yield stress of 171 Pa after 6 h and 58 Pa in 48 h compared to 6806 Pa for untreated stover. Mimetic treatment of corn stover pellets minimizes the inhibitory effect of xylo-oligomers on hydrolytic enzymes. Furthermore, this strategy allows for the delivery of solid lignocellulosic slurry into a pretreatment reactor by pumping, improving operability of a biorefinery.

09 BIOMASS FUELS↗

DOE OSTI2026

Analysis of strategies to meet ASHRAE S241 infectious aerosol control targets by space type and region using EnergyPlus™ simulations

Professional organizations, such as ASHRAE, have recently proposed new voluntary standards for controlling infectious aerosols. Specifically, ASHRAE Standard 241 (S241) defines equivalent clean air targets for a range of space types that can be met through combinations of mitigation measures. This paper seeks to inform the selection of measures by space type and climate zone through building simulations that quantify the impacts of increased outdoor air ventilation; increasing filtration and/or adding germicidal ultraviolet (GUV) in the central heating, ventilation, and air-conditioning (HVAC) systems; or using portable air cleaners (PACs), upper room GUV, or whole room GUV approaches to increase equivalent clean air delivery. The measures are assessed individually and in practical combinations for their ability to meet S241 in four space types (offices, classrooms, dining areas, and healthcare waiting rooms) using prototype buildings modeled using EnergyPlus. The mitigation measures are compared holistically against baseline building operations using metrics for equivalent clean air, energy, and comfort. The results in this study show that single measures can meet S241 for offices with minimal impacts on energy and comfort, while either upper room GUV systems or combinations of measures such as MERV 13 HVAC filtration with PACs are needed to meet S241 for classrooms. The dining area and healthcare waiting room targets cannot be met in this study when assuming design occupancy and MS2 as the challenge agent, even when combining multiple measures together. This paper provides valuable considerations when designing measures to meet S241 for a range of spaces and scenarios.

GUV↗

DOE OSTI2026

Cellulose-MOFs hybrid materials: Chemistry and mechanism of applications in biomedical - A review

Rising costs and performance limits of modern biomedical materials motivate the search for advanced, biocompatible alternatives. Cellulose-based metal-organic frameworks (cellulose-MOFs) emerge as distinctive hybrids combining renewable polymer chemistry with tunable porous architectures, enabling uncommon structure–function relationships. Their large surface area, controllable pore size, adaptable functional groups, and efficient host–guest interactions underpin diverse biomedical functions. Till now, no comprehensive, application-focused review has systematically summarized cellulose-MOFs synthesis for biomedical applications. This review critically analyzes cellulose-MOFs, emphasizing mechanistic links between chemistry, synthesis routes, interfacial interactions, and biomedical performance, rather than cataloging applications alone. Antibacterial action, targeted drug delivery, and sensing/biosensing are discussed through comparative insights. The article identifies unresolved challenges and proposes future research pathways to rationally design next-generation cellulose-MOFs systems, guiding researchers and clinicians alike.

Biomedical↗

DOE OSTI2024

Artificial Transmembrane Channel Constructed from Shape-Persistent Covalent Organic Molecular Cages Capable of Ion and Small Molecule Transport

Shape-persistent arylene ethynylene molecular cages have been investigated as transmembrane channels for ions and small molecules. The molecular cages were obtained starting from tetrayne monomers through alkyne metathesis cyclooligomerization. We found these porphyrin-based rigid molecular cages can insert into the lipid bilayer and efficiently transport ions and small molecules (e.g., calcein). Our study reveals longer hydrophobic alkyl chains on the cage molecule promote the channeling efficiency, while shorter and/or more polar side chains impair such activity. Kinetic analysis shows linear correlation between the rate of proton transport and the concentration of the cage, suggesting the active species is likely a monomeric cage. We found that C70-encapsulated cages are nearly inactive for transmembrane ion transportation, indicating that ions are likely transported through the internal cavity of the cage. Discrete shape-persistent organic cages represent highly stable synthetic ion channels or pores, which could have interesting applications in biomimetic signaling and drug delivery.

alkyne metathesis↗

DOE OSTI2026

Insights into mixing of non-isothermal multi-polymer melts for complex plastics recycling

Catalytic recycling or upcycling of plastics is often limited not by catalyst performance, but by transport, arising from highly viscous, non-Newtonian polymer melts. In this work, we develop a reactor-scale framework that integrates rheological measurements, constitutive modeling, computational fluid dynamics (CFD), and experiments to quantify mixing, heat transfer, and dispersion in surrogate hydrocarbon melts representing mixed plastics systems. Temperature- and shear rate-dependent viscosity of low-density polyethylene (LDPE) and high-density polyethylene (HDPE) is measured to create two surrogate polymers (PLD and PHD) that capture the dominant shear-thinning flow behavior while neglecting strong elastic effects, enabling tractable simulation of non-isothermal, polymer-melt mixing using a Carreau-Arrhenius generalized Newtonian framework. Three-dimensional CFD simulations are employed to evaluate impeller performance in PLD using mixing time, cavern volume, thermal uniformity, and interfacial area for regimes in which viscoelastic effects are not dominant. We show that magnetic stir bars commonly used in lab-scale studies produce large thermal gradients (~60 °C) and poor mixing, even under idealized power delivery and polymer flow conditions. In contrast, close-clearance anchor impellers achieve near-isothermal operation, reduce mixing times by up to 5×, and provide >90% active circulation volume. We further demonstrate that, at low pseudo-Deborah number (De*), motor power requirements can be predicted directly from shear rate-dependent rheology using the Carreau-Arrhenius framework, enabling rational selection of operating conditions. Extension to surrogate immiscible multi-polymer systems based on PLD and PHD shows that interfacial area is highly sensitive to operating conditions and impeller design, with coaxial anchor-turbine configurations enhancing dispersion by up to 4 × .

Close-clearance impellers↗

DOE OSTI2024

Rapid DNA unwinding accelerates genome editing by engineered CRISPR-Cas9

Thermostable clustered regularly interspaced short palindromic repeats (CRISPR) and CRISPR-associated (Cas9) enzymes could improve genome-editing efficiency and delivery due to extended protein lifetimes. However, initial experimentation demonstrated Geobacillus stearothermophilus Cas9 (GeoCas9) to be virtually inactive when used in cultured human cells. Laboratory-evolved variants of GeoCas9 overcome this natural limitation by acquiring mutations in the wedge (WED) domain that produce >100-fold-higher genome-editing levels. Cryoelectron microscopy (cryo-EM) structures of the wild-type and improved GeoCas9 (iGeoCas9) enzymes reveal extended contacts between the WED domain of iGeoCas9 and DNA substrates. Biochemical analysis shows that iGeoCas9 accelerates DNA unwinding to capture substrates under the magnesium-restricted conditions typical of mammalian but not bacterial cells. These findings enabled rational engineering of other Cas9 orthologs to enhance genome-editing levels, pointing to a general strategy for editing enzyme improvement. Together, these results uncover a new role for the Cas9 WED domain in DNA unwinding and demonstrate how accelerated target unwinding dramatically improves Cas9-induced genome-editing activity.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Anion exchange and extraction chromatography tandem column isolation of zirconium-89 ( 89 Zr) from cyclotron bombarded targets using an automated fluidic platform

The long-lived positron emitter 89 Zr is a highly promising nuclide employed in diagnostic Positron Emission Tomography (PET) imaging. Methods of radiochemical processing to obtain 89 Zr for clinical use are traditionally performed with a single hydroxamate resin column. In this work, we present a tandem column purification method for the preparation of high-purity 89 Zr from cyclotron bombarded Y metal foils. The primary column is a macroporous, strongly basic anion exchange resin on styrene divinylbenzene co-polymer. The secondary microcolumn, with an internal volume of 33 µL, is packed with an extraction chromatography resin (ExCR) loaded with HDEHP. A condition of “inverted selectivity” is presented, wherein the 89 Zr elution from the primary column is synonymous with the load condition on the secondary column. The ability to transfer 89 Zr from one column to the next allows two sequential column clean-up methods to be performed prior to the final elution of the 89 Zr product. This approach assures delivery of very high purity 89 Zr . The tandem column purification process has been implemented into a prototype automated fluidic system. Optimization of the method is presented, followed by evaluation of the process using seven cyclotron bombarded Y metal foil targets. Once optimized, we found that 93.7±2.3% of the 89 Zr present in the foils was recovered in the secondary column elution fraction (0.8 M oxalic acid). Radiochromatograms of the product elution peaks enabled determination of full width at half-maximum (FWHM) and 89 Zr collection yields as a function of volume. Because of the small size of the secondary microcolumn, a 89 Zr product volume of ~0.28 mL is reported, which provides a substantially increased nuclide concentration over traditional methods. Finally, we evaluated the transchelation of the resulting 89 Zr oxalate product to deferoxamine mesylate (DFOM) salt. We observed effective specific activities (ESA) and bindable metals concentrations ([M B ]) that exceed those reported by the traditional single hydroxamate column method.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2020

Production of mechanically-generated 316L stainless steel feedstock and its performance in directed energy deposition processing as compared to gas-atomized powder

The objective of this work is to study the feasibility of mechanically-generated feedstock for use in directed energy deposition (DED) processing. Mechanically-generated powder was created by machining 316L stainless steel bar stock followed by comminution of the resulting chips through oscillation ball milling. This methodology's production yield and processing time for the specifications of a commercially available DED system are presented along with resulting powder morphology. Performance of the mechanically-generated feedstock was compared to gas-atomized powder and evaluated based on the following figures of merit: flowability, printed part height, printed part density, and chemical compositional stability throughout processing. Mechanically-generated feedstock was created to meet deposition system requirements. Compared with gas-atomized powder, mechanically-generated powder did not flow as well through the powder-delivery system. Parts printed from mechanically-generated feedstock were generally taller than their counterparts from gas-atomized feedstock, but their densities were less predictable. As a result, chemical composition of prints using both feedstocks was within standard nominal compositions for 316L stainless steel.

36 MATERIALS SCIENCE↗

DOE OSTI2024

A MPET 2 -mPBPK model for subcutaneous injection of biotherapeutics with different molecular weights: From local scale to whole-body scale

Subcutaneous injection of biotherapeutics has attracted considerable attention in the pharmaceutical industry. However, there is limited understanding of the mechanisms underlying the absorption of drugs with different molecular weights and the delivery of drugs from the injection site to the targeted tissue. Here, we propose the MPET 2 -mPBPK model to address this issue. This multiscale model couples the MPET 2 model, which describes subcutaneous injection at the local tissue scale from a biomechanical view, with a post-injection absorption model at injection site and a minimal physiologically-based pharmacokinetic (mPBPK) model at whole-body scale. Utilizing the principles of tissue biomechanics and fluid dynamics, the local MPET 2 model provides solutions that account for tissue deformation and drug absorption in local blood vessels and initial lymphatic vessels during injection. Additionally, we introduce a model accounting for the molecular weight effect on the absorption by blood vessels, and a nonlinear model accounting for the absorption in lymphatic vessels. The post-injection model predicts drug absorption in local blood vessels and initial lymphatic vessels, which are integrated into the whole-body mPBPK model to describe the pharmacokinetic behaviors of the absorbed drug in the circulatory and lymphatic system. We establish a numerical model which links the biomechanical process of subcutaneous injection at local tissue scale and the pharmacokinetic behaviors of injected biotherapeutics at whole-body scale. With the help of the model, we propose an explicit relationship between the reflection coefficient and the molecular weight and predict the bioavalibility of biotherapeutics with varying molecular weights via subcutaneous injection. The considered drug absorption mechanisms enable us to study the differences in local drug absorption and whole-body drug distribution with varying molecular weights. This model enhances the understanding of drug absorption mechanisms and transport routes in the circulatory system for drugs of different molecular weights, and holds the potential to facilitate the application of computational modeling to drug formulation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Mixed lipid bilayers enable enhanced stability and activity retention of Lipase A in low-pH environments

Lipase A (LipA) from Bacillus subtilis is a versatile and industrially relevant enzyme, but its activity is compromised under acidic conditions due to aggregation and deactivation. In this study, we investigated the use of mixed lipid bilayers to stabilize and improve activity retention of LipA at low pH. Attachment to lipid bilayers, particularly those containing cationic lipids, greatly enhanced the long-term stability of LipA in acidic conditions while also leading to improvements in activity. Tethering to cationic bilayers not only shifted the apparent pH activity profile toward more acidic conditions, but also significantly enhanced activity retention upon incubation at pH 6. Notably, this protective effect persisted even without direct tethering, indicating that reversible, non-covalent interactions with the bilayer surface are sufficient for long-term stability. Circular dichroism further revealed that the secondary structure of LipA was retained, while dynamic light scattering suggested that activity loss in solution was primarily due to aggregation of the native state. Together, these findings support a model in which lipid bilayers mitigate aggregation and stabilize LipA through transient interactions and electrostatic modulation of the local surface environment. Furthermore, this approach exemplifies a simple, tether-free strategy for enhancing enzyme performance in acidic or destabilizing conditions, with implications for biocatalysis, biosensing, and therapeutic delivery.

Biocatalysis↗

DOE OSTI2020

Comparison of Surface Tension Generation Methods in Smoothed Particle Hydrodynamics for Dynamic Systems

Developing robust numerical models of dynamic surface tension dominated multiphase systems is an ongoing challenge, especially in scenarios with large density and viscosity ratios. This is critical to the design and understanding of various physical and engineering systems, such as fluidized beds, fuel injectors, and drug delivery schemes. Much of the computational work in surface tension dominated multiphase flows has employed the continuum surface force method (CSF) of Brackbill et al. [1], which recasts surface tension from a surface force to a volumetric force that can be imposed in the vicinity of an interface. The CSF method produces accurate results across a variety of systems, however it relies on the identication of surface normals, which can be unreliable under certain conditions. Alternative methods of simulating surface tension have been proposed. Here the advantages and disadvantages of the CSF method in comparison to a pairwise forces (PF) method proposed by Tartakovsky and Panchenko [2] are explored. The CSF and PF methods are used in a smoothed particle hydrodynamics (SPH) framework to model dynamic systems. Results are compared to existing test cases from the literature and to analytic solutions derived from fundamental normal mode behavior of bubbles and droplets. A physical system for which the PF method is more stable and physically appropriate than the CSF method is identied.

smoothed particle hydrodynamics, multiphase flow↗

DOE OSTI2022

Smart material based multilayered microbeam structures for spatial self-deployment and reconfiguration: A residual stress approach

Alleviation of the potentially damaging effects induced by residual stresses was comprehensively investigated in previous research. Here, this paper, however, presents a spatially self-deployable and reconfigurable multilayered microbeam which takes advantage of residual stresses and shape memory effects. Reconfigurable mechanism of a typical four-layered microbeam composed of Pt\Ni 50 Ti 50 \Ni 50 Ti 50 \Pt is introduced, followed by analytical modeling of the maximum distance of the self-deployed gap as functions of variable structural and material parameters, including compressive residual stress in Pt layers and tensile residual stress in Ni 50 Ti 50 layers. Analytical solutions given by the static model agree well with the results obtained via finite element models (FEMs). Fabrication, characterization, and in-situ experiments were carried out to validate the feasibility of deployment of the as-released four-layered microbeam. The maximum distance of the gap was measured to be 41.39 μm at 20 °C, which could be increased to 51.73 μm thanks to controllable reconfiguration driven by shape memory effects. Theoretical analysis of such self-deployment and reconfiguration suggested a tensile residual stress increase by 52 MPa in Ni 50 Ti 50 layers. The multilayered microbeam structure with capabilities of self-deployment and reconfiguration offers great potential for various emerging applications, such as micro robotics, medical drug delivery devices, and intelligent chip scale spacecraft.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Nanoparticles caged with DNA nanostructures

Nanoparticles (NPs) offer many benefits in biotechnology because of their small size and unique properties. Furthermore, many applications require precise positioning of the NPs or biological targeting molecules on their surfaces. DNA cages constructed from DNA tile, origami, or wireframe nanostructures offer a promising path forward because of their simplicity and programmability that can be used to generate complex, dynamic 2D and 3D geometries. Such materials can be used to pattern DNA on NP surfaces and organize NPs into specific supramolecular structures. DNA-caged NPs can be implemented in biosensing and drug delivery applications with cavities precisely designed to encapsulate-specific biomolecules. Ultimately, such approaches provide a springboard for future DNA robot designs that will enable controlled interactions with biological systems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Comparison of vapour pressure osmometry, freezing point osmometry and direct membrane osmometry for determining the osmotic pressure of concentrated solutions

Osmometry is the analytical method of measuring osmotic pressure ($π$) and related colligative properties. Accurately measuring $π$ is essential for applications that use osmosis, including drug delivery systems and water filtration methods such as forward osmosis. The three most common forms of directly or indirectly measuring $π$ are vapour pressure osmometry (VPO), freezing point osmometry (FPO), and direct membrane osmometry (DMO). In this report, the performance of VPO, FPO, and DMO are compared for various aqueous solutions, including small molecule and polymer solutes, and potentially more difficult samples such as concentrated, carbonated, or viscous solutions. Furthermore, potential problems with each of the three methods are examined. Good practices can avoid inaccuracies in DMO due to external concentration polarization and solute diffusion through the membrane. Similarly, it is important to be aware of and avoid weaknesses in VPO and FPO in order to obtain reliable results. Even with care, however, the three methods still give different values of $π$ for concentrated aqueous solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Surface functionality and formation mechanisms of carbon and graphene quantum dots

Graphene quantum dots (GQDs) and Carbon dots (C-dots) have been widely studied in recent years due to their structural and optoelectrical properties. These properties have prompted the exploration of the role of these carbon-based materials in many potential applications. This includes solar cells, photodetectors, bioimaging, sensors, batteries and drug delivery. These properties and applications of GQDs and C-dots are highly dependent on their size, shape and surface functionality. In this work, GQDs and C-dots mixtures have been synthesized by an inexpensive wet chemical method by varying the synthesis temperature from 85°, 100° to 115 °C. The surface functionalities of the synthesized carbon-based materials were investigated by several analytical methods. We discovered a higher degree of oxidation at higher temperatures. The mechanism of formation of different sized GQDs and C-dots with different functionalities have been explained with the help of XPS and NEXAFS analysis. The influence of size and surface functionalities on the optical properties of these nanomaterials is analyzed by UV–Vis and PL spectroscopic techniques. Furthermore, this study demonstrates that physicochemical properties of GQDs and C-dots can be controlled by changing the synthesis temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A new phenomenological model to describe root-soil interactions based on percolation theory

In his paper on net primary productivity of terrestrial communities predicted from climatological data, Rosenzweig (1968) argued that variability in productivity is well accounted for by (evapo)-transpiration, and that water from transpiration is, on global scales, the most variable component in the photosynthesis reaction. The goal of this paper is to investigate whether variability in plant growth on local scales and within species is primarily related to transpiration under several scenarios including different terrain curvature, slope aspect, soil characteristics, and climate ranges. Here, we test the hypothesis that this relationship exists because root growth into the surface soil layers (0–2 m) tends to follow paths with minima in resistance, which in turn maximizes water flow and nutrient delivery rates that regulate growth. The set of all connected paths with individual pore-to-pore flow resistances less than a critical, percolating, value forms a cluster with mass fractal dimensionality, d f . We propose that roots follow paths through the 2D percolation cluster, defining the set of all optimal flow paths, making the 2D value of d f from percolation relevant to root fractal dimensionality. The tortuosity of such optimal paths as defined in percolation theory should then relate root length to root radial extent, linking the parameters of root tortuosity and plant productivity. Our analysis of large data sets across species implies that root radial extent and tree height are both proportional to cumulative transpiration until trees approached maximum height, and their growth rates are proportional to the transpiration rate, not to the moisture content. Local variations in tree height as functions of the variables investigated appear generally consistent with deduced variations in transpiration. Here this correlation is investigated more closely in the context of studies addressing individual tree species.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Building commissioning costs and savings across three decades and 1500 North American buildings

B.V. Building commissioning (Cx) is a process for assuring efficient building operations that can be applied to new construction and existing buildings, resulting in energy and non-energy benefits. Quantifying the benefits of commissioning is challenging, but a 2009 study of 643 commercial buildings provided a solid initial data set to which we added 839 additional buildings for a significantly expanded and updated meta-analysis representing 34.7 million square meters (373 million square feet) of floor area. Since 2009 the commissioning industry has continued to grow, driven by building codes, utility programs, and rising awareness of commissioning benefits. In parallel, building controls have become more sophisticated, and analytics software has emerged to assist with commissioning. We find that delivery mechanism and market segment are key determinants of outcomes, although significant and cost-effective savings are found across the spectrum. Median primary energy savings for Cx projects in existing buildings ranged from 5 percent for those conducted under utility programs, 9 percent for monitoring-based commissioning utility programs (i.e., augmented with submetering and diagnostics), and 14 percent for Cx projects outside of utility programs. Across all project types, median savings ranged from 3 percent for the lodging market segment to 16 percent for public order and safety facilities. Outcomes did not vary significantly by building size or by market segment. Energy savings are rarely estimated for new construction commissioning. We found that the median costs of Cx were lower for the 2018 sample than for the 2009 sample—$\$$2.85 per square meter ($\$$0.26 per square foot) for existing buildings (a 33 percent reduction) and $\$$8.78 per square meter ($\$$0.82 per square foot) for new construction (a reduction of almost 50 percent). The median simple payback time for existing buildings was 1.7 years, with a 25th–75th percentile range of 0.8–3.5 years. Overall, this article summarizes these and other key findings, and discusses how the 2018 data reflects shifts in commissioning practice and outcomes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Spatio-temporal impacts of a utility’s efficiency portfolio on the distribution grid

Energy Efficiency has historically focused on delivering savings to offset growth in energy supply. Today’s growing emphasis on decarbonization of the energy supply is driving renewables adoption and increased interest in electrification. As a result, energy efficiency is being assessed not just in its ability to offset load growth, but also for its ability to alleviate location-specific constraints on transmission and distribution infrastructure. This work demonstrates that advanced measurement and verification modeling techniques can be used to estimate the spatio-temporal grid impact of a portfolio of energy efficiency programs. It extends measurement-based methods to an entire Demand Side Management portfolio and uses a single model to predict annual as well as seasonal building energy use with near-zero bias. In addition, new metrics are introduced to assess grid level impacts of energy efficiency. The results show that the efficiency program portfolio delivers savings of over 12% at the territory-wide proxy level, with substation and feeder level savings ranging from 0.4% to 26%, and ~5%-42% respectively. Overall, these savings impacted 1.0%–1.4% of the energy used at these locations in the grid. This work provides a methodology with potential to connect efficiency with distribution planning, carrying implications for non-wires alternatives and targeted delivery of efficiency programs.

24 POWER TRANSMISSION AND DISTRIBUTION↗