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DOE OSTI2020

Submodular optimization problems and greedy strategies: A survey

The greedy strategy is an approximation algorithm to solve optimization problems arising in decision making with multiple actions. How effective is the greedy strategy compared to the optimal solution? In this survey, we mainly consider two classes of optimization problems where the objective function is submodular. The first is set submodular optimization, which is to choose a set of actions to optimize a set submodular objective function, and the second is string submodular optimization, which is to choose an ordered set of actions to optimize a string submodular function. Our emphasis here is on performance bounds for the greedy strategy in submodular optimization problems. Specifically, we review performance bounds for the greedy strategy, more general and improved bounds in terms of curvature, performance bounds for the batched greedy strategy, and performance bounds for Nash equilibria.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Multi-objective Eco-Routing Model Development and Evaluation for Battery Electric Vehicles

This paper develops a multi-objective eco-routing algorithm (eco- and travel time-optimum routing) for battery electric vehicles (BEVs) and internal combustion engine vehicles (ICEVs) and investigates the network-wide impacts of the proposed multi-objective Nash optimum (user equilibrium) traffic assignment on a large-scale network. Unlike ICEVs, BEVs are more energy efficient on low-speed arterial trips compared with highway trips. Different energy consumption patterns require different eco-routing strategies for ICEVs and BEVs. This study found that single-objective eco-routing could significantly reduce the energy consumption of BEVs but also significantly increase their average travel time. Consequently, the study developed a multi-objective routing model (eco- and travel time-routing) to improve both energy and travel time measures. The model introduced a link cost function that uses the specification of the value of time and the cost of fuel/energy. The simulation study found that multi-objective routing could reduce BEV energy consumption by 13.5%, 14.2%, 12.9%, and 10.7%, as well as ICEV fuel consumption by 0.1%, 4.3%, 3.4%, and 10.6% for “not congested, “slightly congested,”“moderately congested,” and “highly congested” conditions, respectively. The study also found that multi-objective user equilibrium routing reduced the average vehicle travel time by up to 10.1% compared with the standard user equilibrium traffic assignment for highly congested conditions, producing a solution closer to the system optimum traffic assignment. The results indicate that the proposed multi-objective eco-routing strategy can reduce vehicle fuel/energy consumption effectively with minimum impacts on travel times for both BEVs and ICEVs.

Engineering↗

DOE OSTI2021

Multi-objective Eco-Routing Model Development and Evaluation for Battery Electric Vehicles.

This paper develops a multi-objective eco-routing algorithm (combined eco- and travel time-optimum routing) for battery electric vehicles (BEVs) and internal combustion engine vehicles (ICEVs) and investigates the network-wide impacts of the proposed multi-objective Nash optimum (user equilibrium) traffic assignment on a large-scale network. Eco-routing is a technique that finds the most energy efficient route. ICEV and BEV energy consumption patterns are significantly different with regard to their sensitivity to driving cycles. Unlike ICEVs, BEVs are more energy efficient on low-speed arterial trips compared to highway trips. Different energy consumption patterns require different eco-routing strategies for ICEVs and BEVs. This study found that single objective eco-routing could significantly reduce the energy consumption of BEVs but also significantly increase their average travel time. Consequently, the study developed a multi-objective routing model (eco- and travel time-routing) to improve both energy and travel time measures. The model introduced a link cost function that uses the specification of the value of time and the cost of fuel/energy. The simulation study found that multi-objective routing could reduce the BEV energy consumption by 13.5%, 14.2%, 12.9%, and 10.7%, as well as ICEV fuel consumption by 0.1%, 4.3%, 3.4%, and 10.6% for “not congested, “slightly congested,” “moderately congested,” and “highly congested” conditions, respectively. The study also found that multi-objective user equilibrium routing reduced the average vehicle travel time by up to 10.1% compared to the standard user equilibrium traffic assignment for highly congested conditions, producing a solution closer to the system optimum traffic assignment. The results indicate that the proposed multi-objective eco-routing strategy can reduce vehicle fuel/energy consumption effectively with minimum impacts on travel times for both BEVs and ICEVs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Main Protease Active Site Mutants and Miniprecursor

We recently demonstrated that inhibitor binding reorganizes the oxyanion loop of a monomeric catalytic domain of SARS CoV-2 main protease (MPro) from an unwound (E) to a wound (active, E*) conformation, independent of dimerization. Here we assess the effect of the flanking N-terminal residues, to imitate the MPro precursor prior to its autoprocessing, on conformational equilibria rendering stability and inhibitor binding. Thermal denaturation (T m ) of C145A mutant, unlike H41A, increases by 6.8 °C, relative to wild-type mature dimer. An inactivating H41A mutation to maintain a miniprecursor containing TSAVL[Q or E] of the flanking nsp4 sequence in an intact form [ (-6) MPro H41A and (-6*) MPro H41A , respectively], and its corresponding mature MPro H41A were systematically examined. While the H41A mutation exerts negligible effect on T m and dimer dissociation constant (K dimer ) of MPro H41A , relative to the wild type MPro, both miniprecursors show a 4–5 °C decrease in T m and > 85-fold increase in K dimer as compared to MPro H41A . The K d for the binding of the covalent inhibitor GC373 to (-6*) MPro H41A increases ~12-fold, relative to MPro H41A , concomitant with its dimerization. While the inhibitor-free dimer exhibits a state in transit from E to E* with a conformational asymmetry of the protomers’ oxyanion loops and helical domains, inhibitor binding restores the asymmetry to mature-like oxyanion loop conformations (E*) but not of the helical domains. Finally, disorder of the terminal residues 1–2 and 302–306 observed in both structures suggest that N-terminal autoprocessing is tightly coupled to the E-E* equilibrium and stable dimer formation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Cesium Removal Performance Comparisons of Crystalline Silicotitanate Media Batches with Savannah River Site Waste Simulant

The Tank Closure Cesium Removal (TCCR) system uses ion exchange columns filled with Crystalline Silicotitanate (CST) media to process radioactive waste solutions for the removal of Cs137. TCCR currently focuses on dissolving Savannah River Site (SRS) Tank 10H waste (primarily sodium salt cake solids) within the tank followed by at-tank ion exchange column treatment. Plans are underway to prepare and install a second TCCR unit at SRS. Capacity and particle size differences exist between archived (IE-911) and more recently-prepared CST media batches (9120- B and 9140-B). Side-by-side comparison testing was performed to evaluate the cesium removal performance of each batch to aid in selecting the preferred CST batch and media characteristics to load into the second TCCR unit. Batch contact equilibrium and flow-through column tests have been conducted with three CST batches using an SRS Average Simulant. Simulant batch contact equilibrium cesium loading results for the three CST batches (including two lots of one batch) are provided in Table ES-1. The 35 °C data indicates that the archived IE-911 batch has a higher cesium capacity than recently-prepared CST media and that the minor TCCR CST 9120-B media lot (2099000035) has similar cesium removal performance to the major TCCR lot (2099000034). Tests conducted at 25 ºC for the archived IE-911 CST batch indicated lower cesium removal performance with this simulant batch than was observed recently with a different SRS Average Simulant batch. A dilution factor (DF) is typically utilized when modeling engineered CST media cesium loading performance to account for mass contributions from the binder material. In cases where CST performance is lower than expected, this factor includes corrections for the binder and for low performance. The ZAM (Zheng, Anthony, and Miller) Isotherm Model DF values are provided in Table ES-1 for each simulant batch contact result. DF values near 0.5 were determined for the 9120-B and 9140-B CST batch contact tests while DF values near 0.6 (20% higher) were determined for the tests with IE-911. These dilution factors are lower than recently observed with a different SRS Average Simulant batch (9140-B DF = 0.68; IE-911 DF = 1.0). Based on these results, it appears that some component in the simulant solution used for equilibrium testing may have resulted in reduced cesium loading on the CST media.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain

The monomeric catalytic domain (residues 1–199) of SARS-CoV-2 main protease (MPro 1-199 ) fused to 25 amino acids of its flanking nsp4 region mediates its autoprocessing at the nsp4-MPro 1-199 junction. We report the catalytic activity and the dissociation constants of MPro 1-199 and its analogs with the covalent inhibitors GC373 and nirmatrelvir (NMV), and the estimated monomer-dimer equilibrium constants of these complexes. Mass spectrometry indicates the presence of the accumulated adduct of NMV bound to MPro WT and MPro 1-199 and not of GC373. A room temperature crystal structure reveals a native-like fold of the catalytic domain with an unwound oxyanion loop (E state). In contrast, the structure of a covalent complex of the catalytic domain-GC373 or NMV shows an oxyanion loop conformation (E* state) resembling the full-length mature dimer. These results suggest that the E-E* equilibrium modulates autoprocessing of the main protease when converting from a monomeric polyprotein precursor to the mature dimer.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease

N-terminal autoprocessing from its polyprotein precursor enables creating the mature-like stable dimer interface of SARS-CoV-2 main protease (MPro), concomitant with the active site oxyanion loop equilibrium transitioning to the active conformation (E*) and onset of catalytic activity. Here, through mutagenesis of critical interface residues and evaluating noncovalent inhibitor (ensitrelvir, ESV) facilitated dimerization through its binding to MPro, we demonstrate that residues extending from Ser1 through Glu14 are critical for dimerization. Combined mutations G11A, E290A and R298A (MPro™) restrict dimerization even upon binding of ESV to monomeric MPro™ with an inhibitor dissociation constant of 7.4 ± 1.6 µM. Contrasting the covalent inhibitor NMV or GC373 binding to monomeric MPro, ESV binding enabled capturing the transition of the oxyanion loop conformations in the absence of a reactive warhead and independent of dimerization. Characterization of complexes by room-temperature X-ray crystallography reveals ESV bound to the E* state of monomeric MPro as well as an intermediate approaching the inactive state (E). It appears that the E* to E equilibrium shift occurs initially from G138-F140 residues, leading to the unwinding of the loop and formation of the 3 10 -helix. Finally, we describe a transient dimer structure of the MPro precursor held together through interactions of residues A5-G11 with distinct states of the active sites, E and E*, likely representing an intermediate in the autoprocessing pathway.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Cesium Removal Performance Comparisons of Crystalline Silicotitanate Media Batches with Savannah River Site Waste Simulant

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Characterization of alternate encounter assemblies of SARS-CoV-2 main protease

The assembly of two monomeric constructs spanning segments 1-199 (MPro 1-199 ) and 10-306 (MPro 10-306 ) of SARS-CoV-2 main protease (MPro) was examined to assess the existence of a transient heterodimer intermediate in the N-terminal autoprocessing pathway of MPro model precursor. Together, they form a heterodimer population accompanied by a 13-fold increase in catalytic activity. Addition of inhibitor GC373 to the proteins increases the activity further by ~7-fold with a 1:1 complex and higher order assemblies approaching 1:2 and 2:2 molecules of MPro 1-199 and MPro 10-306 detectable by analytical ultracentrifugation and native mass estimation by light scattering. Assemblies larger than a heterodimer (1:1) are discussed in terms of alternate pathways of domain III association, either through switching the location of helix 201 to 214 onto a second helical domain of MPro 10-306 and vice versa or direct interdomain III contacts like that of the native dimer, based on known structures and AlphaFold 3 prediction, respectively. At a constant concentration of MPro 1-199 with molar excess of GC373, the rate of substrate hydrolysis displays first order dependency on the MPro 10-306 concentration and vice versa. An equimolar composition of the two proteins with excess GC373 exhibits half-maximal activity at ~6 μM MPro 1-199 . Catalytic activity arises primarily from MPro 1-199 and is dependent on the interface interactions involving the N-finger residues 1 to 9 of MPro 1-199 and E290 of MPro 10-306 . Importantly, our results confirm that a single N-finger region with its associated intersubunit contacts is sufficient to form a heterodimeric MPro intermediate with enhanced catalytic activity.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Cleavage at the nsp5–nsp6 site of SARS-CoV-2 main protease intermediate precursor is faster from a monomer than a dimer form

Our previous studies of severe acute respiratory syndrome coronavirus 2 main protease (MPro) precursor monomer indicate that the initial N-terminal nonstructural protein (nsp)4/nsp5 cleavage occurs intramolecularly, with a small fraction of the active site loop equilibrium being in the active state. To understand the influence of dimer formation of MPro upon N-terminal cleavage on the subsequent C-terminal nsp5/nsp6 intermolecular cleavage kinetics, the stepwise processing of a monomeric, inactive precursor containing the native terminal cleavage sites of MPro (MBP- (−6) MPro C145A(+3) -GB1-6H, 86.2 kDa) by mature WT MPro (MPro WT ) was investigated. Differential scanning fluorimetry and analytical ultracentrifugation measurements of various MPro constructs suggest that the C145A mutation decreases the dimer dissociation constant (K dimer ) by ∼26-fold, relative to WT C145 and H41A. The monomeric precursor’s nsp4–nsp5 site appears to saturate MProWT’s active sites and cleave faster, followed by a slower first-order cleavage at the C-terminal site. No detectable product resulting from the C-terminal cleavage is observed until most of the N-terminal cleavage is complete. The initial intermediate product (termed MPro C145A-IP ) is a homodimer with an estimated K dimer of <0.05 μM. In contrast, the first-order kinetics observed for the cleavage of the monomeric form of the intermediate product is at least 300 times faster than that of the dimer form. Room-temperature X-ray structure of the MPro C145A-IP –ensitrelvir complex is like that of the MPro WT –ensitrelvir complex and reveals a dynamic C-terminal region including MPro residues 302 to 306. These results are interpreted from the point of view of a mechanism in which nsp5–nsp6 cleavage may occur from a monomeric intermediate, and dimer formation restricts this cleavage.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Multi-Stage Modeling With Recourse Decisions for Solving Stochastic Complementarity Problems With an Application in Energy

This paper presents a multi-stage model with recourse decisions for solving complementarity problems in a competitive electricity market under uncertainty, while also considering renewable energy technologies and battery storage utilization. The model is based on a Nash-Cournot formulation of imperfect competition among power producers. We analyze the value of variable renewable energy (VRE) and battery storage under different uncertainties, such as demand level and VRE availability. To illustrate the proposed model, we apply it to three- bus five-player model and analyze different cases varying costs, including a user-optimal perspective (with market power) and a system-optimal perspective (with central planning). We also consider the potential for congestion in the system by restricting the transmission capacity between a single interface that connects two buses. Our findings show that increasing the battery storage capacity results in a decrease in the need for perfect information about future uncertainties. Additionally, as the model allows for more uncertainty, it becomes more apparent that the stochastic mixed complementarity problem (MCP) has an advantage over a deterministic equivalent. We propose the use of the Value of the Stochastic Equilibrium Solution (VSES) as a quality metric to compare the stochastic MCP with its deterministic equivalent. Overall, expanding battery storage capacity can lower the maximum, mean, and variance values of delivered prices, but there are diminishing returns to this approach.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

A separations and purification process for improving yields and meeting fuel contaminant specifications for high-octane gasoline produced from dimethyl-ether over a Cu/BEA catalyst

In this work, we have been developing a three-step conversion of biomass-derived syngas to methanol to dimethyl-ether (DME) to non-aromatic hydrocarbons for use as high-octane gasoline and sustainable aviation fuel. This process produces branched alkanes from DME using a Cu/BEA catalyst and is a promising alternative to other syngas conversion processes such as Fischer-Tropsch to linear alkanes and traditional ZSM-5 catalyzed methanol to aromatic gasoline. In this short article we describe some advances in our understanding related to separations and purification via the use of more detailed experimental speciation in an updated process model involving multiple phase equilibrium-based separation steps. Primary modeled reactor outlet constituents (and weight %) are: C3 and lighter hydrocarbon gases (11.1%), C4s (54.5%), H 2 (1.2%), CO 2 (2.9%), water (5.0%), unreacted DME (16.5%), methanol (2.3%), and C5+ hydrocarbons (6.4%). DME (the primary reactant) and H 2 recycle and reuse are important for the overall process efficiency, and the recycle of C4s is important to increase the C5+ yield via reactivation and homologation. Thus H 2 , C4s, and DME are targeted for recycle, while methanol and water need to be removed from the product to conform with fuel specifications. Model predictions from Aspen Plus using the NRTL-RK property method indicate a fuel composition with C5+ content of 97.1 wt%, with minor constituents: 2.4 wt% C4s, 0.3 wt% methanol, 0.1 wt% DME, 0.03 wt% water, and 0.01 wt% C3s. These ranges of minor components conform with fuel quality requirements, and the modeled product is amenable for unconstrained blending to boost gasoline octane ratings.

09 BIOMASS FUELS↗

DOE OSTI2020

Qualification of Processing Batches for Tank Closure Cesium Removal Through In-Tank Batch Contact Testing - 20470

The Tank Closure Cesium Removal (TCCR) process at the Savannah River Site (SRS) is currently processing waste from Tank 10H, generating decontaminated salt solution that is sent to Tank 11H. Transfers out of Tank 11H are then disposed of on site as a grout wasteform in the SRS Saltstone Processing Facility. This is a full-scale demonstration of the use of Crystalline Silicotitanate (CST) for the decontamination of aqueous nuclear waste supernate. CST primarily removes cesium from the high sodium alkaline feed, but also adsorbs strontium, actinides, and some other trace metals. The TCCR unit is an at-tank set of four ion exchange columns, with two typically being operated in series during waste processing. Tank 10H is serving a dual function as both the salt dissolution tank as well as the feed tank for the TCCR system. Prior to operation of TCCR, Tank 10H must undergo dissolution campaigns, dissolving the salt cake to form an aqueous salt solution (supernate). After each dissolution campaign, the supernate created must be qualified prior to processing through the TCCR system. Qualification includes detailed characterization of the supernate as well as in-tank batch contact tests to determine the equilibrium loading of Cs-137 on the CST ion exchange media (IONSIV{sup TM} R9120-Ba). In support of the in-tank batch contact testing, Savannah River National Laboratory (SRNL) developed a CST sample holder, also referred to as a 'tea-bag', to hold a measured amount (∼0.1 grams) of pretreated CST between stainless steel screens. The tea-bag fits within a standard stainless steel sample vial that has been modified to allow the flow of supernate to the CST. This sample holder is then immersed in the waste tank allowing free contact between the CST beads and the surrounding liquid, at an effectively infinite liquid-to-solid phase ratio. A pair of tea-bags are deployed in the tank for a period of 10 days for each batch, after which the CST is recovered, digested, and analyzed to determine the loading of cesium isotopes on the CST. This result then supports the TCCR column thermal loading limits for processing as part of the TCCR safety basis. This paper will discuss the design and testing of the CST sample holder, as well as results from the first few batches of waste qualified and subsequently processed through the TCCR system. In addition, results from analyses of Tank 11H samples, showing decontamination of the product will be included. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Cesium Batch Contact Equilibrium Testing of Crystalline Silicotitanate (CST) Sieve Cuts in SRS Average Simulant and Examination of CST Samples Aged in Caustic and Simulant in Support of Tank Closure Cesium Removal 1A (TCCR-1A)

Batch contact testing to determine cesium equilibrium loading on Crystalline Silicotitanate ion exchange media in Savannah River Site Average Waste Simulant at 25 °C indicated that smaller diameter particles isolated by sieving pretreated CST media may load slightly higher (<10%) amounts of cesium, though the differences are within analytical uncertainty. In addition, ion exchange media sub-samples stored in 2-4 M NaOH and caustic simulant solutions for ~2.5 years were examined by optical microscopy and the 3 M NaOH sample was also analyzed to determine whether changes in the particle size distribution occurred during storage. No visual indications of particle attrition or agglomeration were observed for any sample. Particle size analysis indicated that a slight decrease occurred in the average particle diameter following contact with 3 M NaOH (541 µm average diameter versus 566 µm for the pretreated CST prior to contact). A small increase (from 0 to <0.5 wt. %) in the number of particles ranging from 271 and 322 µm was also observed for the CST sample contacted with 3 M NaOH relative to a sample of the original pretreated material. However, this small change could be due to sub-sampling differences or analytical uncertainty. It does not appear that small particles are formed to a significant degree during CST caustic contact or that small particles which do form (presumably from attrition of larger particles during pretreatment) load significantly more cesium than the bulk material. Minimal other negative consequences were observed associated with CST extended caustic or simulant contact, except for the tendency for more concentrated salt solutions to form some salt crystals which deposit on the media over time.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗