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Studies of the structure and dynamics of a light harvesting complex from photosynthetic bacteria are described. Using Nuclear Magnetic Resonance methods, we explored the idea that optical properties are modulated via a conformational switch in the BChl chromophores, in a way that provides benefits for the efficiency of energy conversion.
Interconnection equipment that connects distributed resources (DR) to an electrical power system (EPS) are expected to do so efficiently. Standardized test procedures are necessary to establish methods for verifying inverter performance that leads to comparable results. These test procedures are provided as a repeatable, independent means of measuring inverter performance regarding maximum continuous power rating, conversion efficiency, and tare loss characteristics.
The overall goal of this project is to utilize the Co-Solvent Enhanced Lignocellulosic Fractionation (CELF) as a platform technology to realize transformation of real biomass feedstocks to fungible transportation fuels. CELF is a solvolysis method that seeks to break the cost barrier for biomass deconstruction so that high yield liquid intermediates from both sugars and lignin can be recovered for their subsequent catalytic conversion to fungible transportation fuels. It is important for the DOE EERE mission to focus on supporting platform technologies that enable greater end-to-end utilization of biomass whereby the co-development of both process and catalyst is streamlined. CELF is one of the most competitive platform technologies that uses multifunctional co-solvents THF and water to provide the cleanest intermediate product streams that can allow advanced catalysts to be developed on real feedstocks instead of model compounds. For this project, we developed a hybrid catalytic process that first applies CELF homogeneous catalysis to convert solid biomass to a liquid stream containing intermediate fuel precursors (FPs) such as furfural (FF) and 5-hydroxymethylfurfural (5-HMF). Afterwards, a second heterogeneous catalytic step was then applied to selectively hydrodeoxygenate (HDO) the FPs produced from biomass into gasoline blendstocks methylfuran (MF) and dimethylfuran (DMF). Concurrently, capitalizing on CELF’s efficient lignin extraction capabilities, we further explored production C9+ cyclic hydrocarbons from biomass lignin to improve overall process economics. For the first step, the CELF process was optimized to achieve yields of >95% for FF and >60% for HMF from the xylan and glucan fractions in poplar wood, respectively. For the second step, we created a patent-pending bifunctional Cu-Ni solid catalyst that is tolerant to real product streams from the CELF process and simultaneously produce MF and DMF blendstocks at >80% yields. To provide more market versatility, we further explored the production of 2-pentanol from MF and have achieved >70% yields. During this project’s three year period, we also developed a dynamically informed technoeconomic computer model that helped to guide key project decisions that allowed us to reach a final biofuel selling price (MFSP) of <$\$$3/GGE (gallon gasoline equivalent) and total biomass carbon utilization of 60%. We also determined that the MFSP in our model could be further reduced to below $\$$2/GGE if the value of the lignin-derived aromatic hydrocarbon fuels could be sold at diesel-range prices (>$\$$500/tonne). Our process model was designed to consume 288 tonnes per day of poplar wood chips with minor consumption of hydrogen to produce a range of fuel blendstocks suitable for use in the transportation sector. The project was successful in meeting DOE EERE program criteria for application of an all-catalytic biofuels process to achieve a biofuel selling price target of <$\$$3/GGE as well as to achieve a 60% reduction in greenhouse gas emissions (GHG) compared to conventional fossil petroleum processes. At project completion, the outlined catalytic process reported total utilization of up to 60% of the carbon found in biomass, rivaling more mature biological cellulosic ethanol technologies at a fraction of the fixed and operating costs. This project also resulted in 7 peer-reviewed publications, 2 provisional inventions, and 1 patent pending. NOTE: This public version of the document contains redacted text, tables, and figures as indicated within the document.
The primary goal of this program is to develop computational tools and methodology for enabling a shift from empirical trial-and-error driven materials discovery towards data and information technology driven design of materials with targeted functional properties. Both thermodynamic and kinetic factors need to be taken into account when designing new materials. Thermodynamics sets the necessary-but-not-sufficient conditions for the suitability of a particular material in a given application, while the kinetics controls the rates of microscopic processes and hence the performance in energy applications (e.g., power in energy storage, conversion efficiencies in solar cells and thermoelectrics, chemical activity in catalysis). The complexity of these phenomena makes computational design difficult, not least due to the lack of suitable theoretical methods and computational tools. To address these needs, we develop systematic, quantitatively accurate first-principles methods to address two important problems: (i) predict and optimize the thermodynamics of materials over a large composition and structure space, and (ii) model kinetic processes such as mass and heat transport in crystalline solids under non-equilibrium conditions. These tasks are addressed by combining high-throughput computation with automatic construction of accurate lattice models using mathematically rigorous methods of information theory, such as compressive sensing and Bayesian inference.
Reactive hydrodynamics involve rapid conversion of reactants to products along a detonation wave and needs a closure rule: P-T equilibrium. To calculate P-T equilibrium, we use a root finding method, which can be a computational bottleneck. We evolve the guess for the root finder rather than using the previous value to reduce iterations. Evolving products volume fraction Φ p for an initial root finding guess does reduce root finding iterations and seems to give the best results immediately following a detonation wave (reducing root finding iterations from 5 to 2).
Systems and methods are provided for operating a charging system with galvanic isolation adapted for multiple operating modes. A vehicle charging system comprises a DC interface, an AC interface, a first conversion module coupled to the DC interface, and a second conversion module coupled to the AC interface. An isolation module is coupled between the first conversion module and the second conversion module. The isolation module comprises a transformer and a switching element coupled between the transformer and the second conversion module. The transformer and the switching element are cooperatively configured for a plurality of operating modes, wherein each operating mode of the plurality of operating modes corresponds to a respective turns ratio of the transformer.
We review the physics of purely leptonic decays of $\pi^\pm$, $K^\pm$, $D^{\pm}$, $D_s^\pm$, and $B^\pm$ pseudoscalar mesons. The measured decay rates are related to the product of the relevant weak-interaction-based CKM matrix element of the constituent quarks and a strong interaction parameter related to the overlap of the quark and antiquark wave-functions in the meson, called the decay constant $f_P$. The leptonic decay constants for $\pi^\pm$, $K^\pm$, $D^{\pm}$, $D_s^\pm$, and $B^\pm$ mesons can be obtained with controlled theoretical uncertainties and high precision from {\it ab initio} lattice-QCD simulations. The combination of experimental leptonic decay-rate measurements and theoretical decay-constant calculations enables the determination of several elements of the CKM matrix within the standard model. These determinations are competitive with those obtained from semileptonic decays, and also complementary because they are sensitive to different quark flavor-changing currents. They can also be used to test the unitarity of the first and second rows of the CKM matrix. Conversely, taking the CKM elements predicted by unitarity, one can infer "experimental" values for $f_P$ that can be compared with theory. These provide tests of lattice-QCD methods, provided new-physics contributions to leptonic decays are negligible at the current level of precision. This review is the basis of the article in the Particle Data Group's 2016 edition, updating the versions in Refs. [1-3].
As part of efforts to strengthen INL?s post irradiation analysis capabilities with non-Advanced Gas Reactor (AGR) tristructural isotropic (TRISO) fuels, two developmental activities were conducted. The first activity was to determine how best to analyze uranium nitride TRISO fuel kernels using electron probe microanalysis, while the second activity focused on developing a method to deconsolidate TRISO fuel particles that have been encased in a silicon carbide matrix. Because these two activities were unrelated, they have been presented separately in this report. Initial EPMA analyses showed nitrogen contents that far exceeded the concentration expected for UN--a line compound. Further examination showed that current literature values for the mass absorption coefficient (MAC) for the N ka X-ray absorbed by U ranged from approximately 1600 to 9500, with most values tending toward 9500. Measuring UN with five different progressively increasing accelerating voltages followed by using the modeling program xMAC suggests the actual MAC is approximately 2115. Additional MAC modifications were required to produce reasonable analytical results. Because of the inaccuracies of necessary MAC coefficients, UN analysis via scanning electron microscopy (SEM) is likely to produce inaccurate results. This is because SEM software does not typically allow the user to alter MACs. Tests have been performed to examine the feasibility of an electrochemical technique to liberate irradiated TRISO fuel from a SiC matrix without damaging the outer pyrolytic carbon layer of the fuel particle. The method is performed by electrochemically exposing the SiC to magnesium metal forming Mg2Si and C. Following exposure, the small SiC samples showed slight mass increases with no evidence of conversion to Mg2Si and C nor obvious degradation of the SiC samples.
A spectrum splitting, transmissive concentrating photovoltaic (tCPV) module is proposed and designed for a hybrid photovoltaic-solar thermal (PV/T) system. The system may be able to fully utilize the full spectrum of incoming sunlight. By utilizing III-V triple junction solar cells with bandgaps of approximately 2.1 eV, 1.7 eV, and 1.4 eV in the module, ultraviolet (UV) and visible light (in-band light) are absorbed and converted to electricity, while infrared (IR) light (out-of-band light) passes through and is captured by a solar thermal receiver and stored as heat. The stored heat energy may be dispatched as electricity or process heat as needed. The tCPV module may have an overall power conversion efficiency exceeding 43.5% for above bandgap (in-band) light under a standard AM1.5D solar spectrum with an average concentration ratio of 400 suns. Passive and/or active cooling methods may be used to keep cells below 110° C. while transmitting >75% of out-of-band light to the thermal receiver, which may attain thermal energy capture at temperatures as high as 500° C. or more. A transparent active cooling system may improve the CPV module efficiency by about 1% (absolute) relative to a passive cooling system by reducing the maximum cell working temperature by about 16° C.
In this work, we have investigated the composition dependent anomalous behavior of dimethyl sulfoxide (DMSO)-water binary mixture by collecting the ultrafast solvent relaxation response around a well known solvation probe Coumarin 480 (C480) by using a femtosecond fluorescence up-conversion spectrometer. Recent molecular dynamics simulations have predicted two anomalous regions of DMSO-water binary mixture. Particularly, these studies encourage us to investigate the anomalies from experimental background. DMSO-water binary mixture has repeatedly given evidences of its dual anomalous nature in front of our systematic investigation through steady-state and time-resolved measurements. We have calculated average solvation times of C480 by two individual well-known methods, among them first one is spectral-reconstruction method and another one is single-wavelength measurement method. The results of both the methods roughly indicate that solvation time of C480 reaches maxima in the mole fraction of DMSO X{sub D} = 0.12–0.17 and X{sub D} = 0.27–0.35, respectively. Among them, the second region (X{sub D} = 0.27–0.35) is very common as most of the thermodynamic properties exhibit deviation in this range. Most probably, the anomalous solvation trend in this region is fully guided by the shear viscosity of the medium. However, the first region is the most interesting one. In this region due to formation of strongly hydrogen bonded 1DMSO:2H{sub 2}O complexes, hydration around the probe C480 decreases, as a result of which solvation time increases.
Polyethylene terephthalate that is 100 % bioderived is in great demand in the market guided by the ever-more exigent sustainability regulations with the challenge of producing renewable terephthalic acid remaining. Renewable terephthalic acid or its precursors can be obtained by Diels–Alder cycloaddition and further dehydrogenation of biomass-derived muconic acid. The cis,cis isomer of the dicarboxylic acid is typically synthesized by fermentation with genetically modified microorganisms, a process that requires complex separations to obtain a high yield of the pure product. Moreover, the cis isomer has to be transformed into the trans,trans form and has to be esterified before it is suitable for terephthalate synthesis. To overcome these challenges, we investigated the synthesis of dialkyl muconates by cross-metathesis. The Ru-catalyzed cross-coupling of sorbates with acrylates, which can be bioderived, proceeded selectively to yield diester muconates in up to 41 % yield by using very low catalyst amounts (0.5–3.0 mol %) and no solvent. In the optimized procedure, the muconate precipitated as a solid and was easily recovered from the reaction medium. Analysis by GC–MS and NMR spectroscopy showed that this method delivered exclusively the trans,trans isomer of dimethyl muconate. The Diels–Alder reaction of dimethyl muconate with ethylene was studied in various solvents to obtain 1,4-bis(carbomethoxy)cyclohexene. The cycloaddition proceeded with very high conversions (77–100 %) and yields (70–98 %) in all of the solvents investigated, and methanol and tetrahydrofuran were the best choices. Next, the aromatization of 1,4-bis(carbomethoxy)cyclohexene to dimethyl terephthalate over a Pd/C catalyst resulted in up to 70 % yield in tetrahydrofuran under an air atmosphere. Because of the high yield of the reaction of dimethyl muconate to 1,4-bis(carbomethoxy)cyclohexene, no separation step was needed before the aromatization. This is the first time that cross-metathesis is used to produce bioderived trans,trans-muconates as precursors to renewable terephthalates, important building blocks in the polymer industry.
Abstract Minerals in biomass have a significant impact on both biofuel quality and yield. This is especially true for current thermochemical biomass conversion processes. However, the roles of plant minerals in biochemical conversion have not been studied extensively, even though they are generally considered to lower the sugar yield because they reduce the feedstock proportion of carbohydrates. A successful strategic solution is thus necessary to overcome the challenges caused by the minerals in biomass, which include (1) decreased quality of biomass feedstocks; (2) reduction of process efficiency; and (3) reduction of the product quality and quantity from biomass conversion. This review summarizes the roles of plant minerals in a biorefinery, focusing on these key challenges. The discussion covers many issues related to plant minerals in biofuel production, including their sources, functions, and distribution in plant biomass, methods of characterizing them, their influence in a biorefinery, and the strategic handling required to manage their occurrence in biomass, based on reported studies. It could inspire better strategies to deal with the variance of mineral content in biomass feedstocks to increase process efficiency and reduce costs while supporting the concept of a circular bioeconomy. © 2023 The Authors. Biofuels, Bioproducts and Biorefining published by Society of Industrial Chemistry and John Wiley & Sons Ltd.
Gasification of solid feedstocks like coal, biomass and waste plastic produces syngas as a desired product. However, this process also produces an unwanted byproduct known as tar, which is a sticky compound consisting of a mixture of complex aromatic and polyaromatic hydrocarbons. The tar formed during the gasification process lowers the syngas yields and reduces the gasification efficiency by damaging the reactor. Therefore, it is essential to reduce the amount of tar formed during the gasification process. Catalytic reforming of tars is one way to mitigate tars. The goal of this research is to explore the possibility of microwave-assisted catalytic tar conversion to syngas. However, due to the complexity of the tar, toluene has been used as a model tar compound as it is stable and easy to handle. Ni-La/CeO2 was used as a catalyst for this study, which was synthesized by wet impregnation method. Fresh and spent catalysts were analyzed using various techniques to understand the reaction mechanism. The reaction was performed both under microwave (MW) and conventional (CV) reactor for comparison.
[1] A theory of cross-coupled flow equations in unsaturated soils is necessary to predict (1) electroosmotic flow with application to electroremediation and agriculture, (2) the electroseismic and the seismoelectric effects to develop new geophysical methods to characterize the vadose zone, and (3) the streaming current, which can be used to investigate remotely ground water flow in unsaturated conditions in the capillary water regime. To develop such a theory, the cross-coupled generalized Darcy and Ohm constitutive equations of transport are extended to unsaturated conditions. This model accounts for inertial effects and for the polarization of porous materials. Rather than using the zeta potential, like in conventional theories for the saturated case, the key parameter used here is the quasi-static volumetric charge density of the pore space, which can be directly computed from the quasi-static permeability. The apparent permeability entering Darcy’s law is also frequency dependent with a critical relaxation time that is, in turn, dependent on saturation. A decrease of saturation increases the associated relaxation frequency. The final form of the equations couples the Maxwell equations and a simplified form of two-fluid phases Biot theory accounting for water saturation. A generalized expression of the Richard equation is derived, accounting for the effect of the vibration of the skeleton during the passage of seismic waves and the electrical field. A new expression is obtained for the effective stress tensor. The model is tested against experimental data regarding the saturation and frequency dependence of the streaming potential coupling coefficient. The model is also adapted for two-phase flow conditions and a numerical application is shown for water flooding of a nonaqueous phase liquid (NAPL, oil) contaminated aquifer. Seismoelectric conversions are mostly taking place at the NAPL (oil)/water encroachment front and can be therefore used to remotely track the position of this front. This is not the case for other geophysical methods.
Here this work proposes and applies a sequential approach of objective methods to aid the decision-making process for the deployment of microalgae biorefineries. The strategy combines Multicriteria Decision Analysis (MCDA) and weight assignment methods to simultaneously consider technical, economic, and environmental criteria to (1) outrank the best bioproduct options from different biomass fractions present in microalgae biomass at different ratios (namely carbohydrates, lipids, and protein) and (2) define the most suitable biorefining pathways associated with specific pairings of microalgae strains and cultivation conditions. The first part of the assessment identified succinic acid, acrylic acid, and citric acid as the top-ranked bioproducts from carbohydrates, polyurethane from lipids, and thermoplastic extrusion co-feed from protein. The second step of the analysis determined that, when production of a hydrocarbon fuel is desired, the compositional profile of a strain is paramount in defining the biorefining setup that should be pursued. In summary, microalgae lipids should be sent to the production of hydrocarbon fuels if the ratio between neutral lipids and fermentable carbohydrates is higher than roughly 1, with carbohydrates and protein being converted to the higher-value products noted above. Finally, this result was corroborated through process simulations, which indicated superior economic and environmental metrics when strains are paired with suitable conversion pathways identified through MCDA based on their compositional profiles. The outcomes of this work provide clear, objective, guidelines for establishing the best biorefining approach for a large suite of biochemical compositions as a screening method prior to employing detailed process simulations alongside rigorous techno-economic and life-cycle assessments.
An economic analysis was conducted for an algae hydrothermal liquefaction (HTL) and biocrude upgrading system with alternative aqueous phase treatment methods. Using experimental data, three different methods were modeled and compared: 1) direct recycle HTL aqueous phase to the algae farm, 2) catalytic hydrothermal gasification (CHG), and 3) anaerobic digestion (AD). Direct recycle consumes the most natural gas because unlike AD and CHG, no methane is generated from the aqueous phase organics. However, direct recycle has the lowest cost compared to other two cases because it only requires the addition of pumps and buffer tankage related to aqueous phase recycle. The CHG and AD cases require significant capital and operating costs, which increase the minimum fuel selling price (MFSP) over the direct recycle case by 11% and 2.9%, respectively. CHG and AD respectively increase the conversion cost (excludes the cost to grow, harvest, and dewater algae) by 75% and 21%. Sensitivity analysis suggests that the key factors affecting the total cost of fuel production are the feedstock cost, biocrude yields, the plant scale, and the method of aqueous phase treatment.
Three-dimensional kinetic simulations of magnetic reconnection for parameter regimes relevant to the magnetopause current layer feature the development of turbulence, driven by the magnetic and velocity shear, and dominated by coherent structures including flux ropes, current sheets, and flow vortices. Here, we propose a new approach for computing the global reconnection rate in the presence of this complexity. The mixing of electrons originating from separate sides of the magnetopause layer is used as a proxy to rapidly identify the magnetic topology and track the evolution of magnetic flux. The details of this method are illustrated for an asymmetric current layer relevant to the subsolar magnetopause and for a flow shear dominated layer relevant to the lower latitude magnetopause. While the three-dimensional reconnection rates show a number of interesting differences relative to the corresponding two-dimensional simulations, the time scale for the energy conversion remains very similar. These results suggest that the mixing of field lines between topologies is more easily influenced by kinetic turbulence than the physics responsible for the energy conversion.
Solution-processable methylammonium lead trihalide perovskites exhibit remarkable high-absorption and low-loss properties for solar energy conversion. Calculation from density functional theory indicates the presence of non-equivalent halogen atoms in the unit cell because of the specific orientation of the organic cation. Considering the 〈100〉 orientation as an example, I{sub 1}, one of the halogen atoms, differs from the other iodine atoms (I{sub 2} and I{sub 3}) in terms of its interaction with the organic cation. The valance-band-maximum (VBM) and conduction-band-minimum (CBM) states are derived mainly from 5p orbital of I{sub 1} atom and 6p orbital of Pb atom, respectively. The spatially separated charge densities of the electrons and holes justify the low recombination rate of the pure iodide perovskite. Chlorine substitution further strengthens the unique position of the I{sub 1} atom, leading to more localized charge density around the I{sub 1} atom and less charge density around the other atoms at the VBM state. The less overlap of charge densities between the VBM and CBM states explains the relatively lower carrier recombination rate of the iodine-chlorine mixed perovskite. Chlorine substitution significantly reduces the effective mass at a direction perpendicular to the Pb-Cl bond and organic axis, enhancing the carrier transport property of the mixed perovskite in this direction.