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DOE OSTI2014

Delivery of kinesin spindle protein targeting siRNA in solid lipid nanoparticles to cellular models of tumor vasculature

Highlights: • siRNA-lipid nanoparticles are solid particles not lipid bilayers with aqueous core. • High, but not low, PEG content can prevent nanoparticle encapsulation of siRNA. • PEG reduces cellular toxicity of cationic nanoparticles in vitro. • PEG reduces zeta potential while improving gene silencing of siRNA nanoparticles. • Kinesin spindle protein can be an effective target for tumor vascular targeting. - Abstract: The ideal siRNA delivery system should selectively deliver the construct to the target cell, avoid enzymatic degradation, and evade uptake by phagocytes. In the present study, we evaluated the importance of polyethylene glycol (PEG) on lipid-based carrier systems for encapsulating, and delivering, siRNA to tumor vessels using cellular models. Lipid nanoparticles containing different percentage of PEG were evaluated based on their physical chemical properties, density compared to water, siRNA encapsulation, toxicity, targeting efficiency and gene silencing in vitro. siRNA can be efficiently loaded into lipid nanoparticles (LNPs) when DOTAP is included in the formulation mixture. However, the total amount encapsulated decreased with increase in PEG content. In the presence of siRNA, the final formulations contained a mixed population of particles based on density. The major population which contains the majority of siRNA exhibited a density of 4% glucose, and the minor fraction associated with a decreased amount of siRNA had a density less than PBS. The inclusion of 10 mol% PEG resulted in a greater amount of siRNA associated with the minor fraction. Finally, when kinesin spindle protein (KSP) siRNA was encapsulated in lipid nanoparticles containing a modest amount of PEG, the proliferation of endothelial cells was inhibited due to the efficient knock down of KSP mRNA. The presence of siRNA resulted in the formation of solid lipid nanoparticles when prepared using the thin film and hydration method. LNPs with a relatively modest amount of PEG can sufficiently encapsulate siRNA, improve cellular uptake and the efficiency of gene silencing.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Structural basis for the regulation of nuclear import of Epstein-Barr virus nuclear antigen 1 (EBNA1) by phosphorylation of the nuclear localization signal

Epstein-Barr virus (EBV) nuclear antigen 1 (EBNA1) is expressed in every EBV-positive tumor and is essential for the maintenance, replication, and transcription of the EBV genome in the nucleus of host cells. EBNA1 is a serine phosphoprotein, and it has been shown that phosphorylation of S385 in the nuclear localization signal (NLS) of EBNA1 increases the binding affinity to the nuclear import adaptor importin-α1 as well as importin-α5, and stimulates nuclear import of EBNA1. To gain insights into how phosphorylation of the EBNA1 NLS regulates nuclear import, we have determined the crystal structures of two peptide complexes of importin-α1: one with S385-phosphorylated EBNA1 NLS peptide, determined at 2.0 Å resolution, and one with non-phosphorylated EBNA1 NLS peptide, determined at 2.2 Å resolution. The structures show that EBNA1 NLS binds to the major and minor NLS-binding sites of importin-α1, and indicate that the binding affinity of the EBNA1 NLS to the minor NLS-binding site could be enhanced by phosphorylation of S385 through electrostatic interaction between the phosphate group of phospho-S385 and K392 of importin-α1 (corresponding to R395 of importin-α5) on armadillo repeat 8. - Highlights: • Nuclear import of EBNA1 can be regulated by phosphorylation of NLS. • Crystal structures of importin-α1 bound to the NLS peptides of EBNA1 are solved. • Structures provide insights into how phosphorylation can regulate nuclear import.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Biophysical characterization of the basic cluster in the transcription repression domain of human MeCP2 with AT-rich DNA

Highlights: • Basic cluster region (residues 295 to 313) in the MeCP2 binds to AT-rich DNA. • NMR relaxation data identified that IKKRKTRE is critical for binding. • Basic cluster peptide binds to the minor groove of DNA, similar to AT-hooks. MeCP2 is a chromatin associated protein which is highly expressed in brain and relevant with Rett syndrome (RTT). There are AT-hook motifs in MeCP2 which can bind with AT-rich DNA, suggesting a role in chromatin binding. Here, we report the identification and characterization of another AT-rich DNA binding motif (residues 295 to 313) from the C-terminal transcription repression domain of MeCP2 by nuclear magnetic resonance (NMR) and isothermal calorimetry (ITC). This motif shows a micromolar affinity to AT-rich DNA, and it binds to the minor groove of DNA like AT-hook motifs. Together with the previous studies, our results provide an insight into a critical role of this motif in chromatin structure and function.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Comparative study of lignin characteristics from wheat straw obtained by soda-AQ and kraft pretreatment and effect on the following enzymatic hydrolysis process

With this study, to understand the structural changes of lignin after soda-AQ and kraft pretreatment, milled straw lignin, black liquor lignin and residual lignin extracted from wheat straw were characterized by FT-IR, UV, GPC and NMR. The results showed that the main lignin linkages were β-aryl ether substructures (β-O-4'), followed by phenylcoumaran (β-5') and resinol (β-β') substructures, while minor content of spirodienone (β-1'), dibenzodioxocin (5-5') and α,β-diaryl ether linkages were detected as well. After pretreatment, most lignin inter-units and lignin-carbohydrate complex (LCC) linkages were degraded and dissolved in black liquor, with minor amount left in residual pretreated biomass. In addition, through quantitative 13 C and 2D-HSQC NMR spectral analysis, lignin and LCC were found to be more degraded after kraft pretreatment than soda-AQ pretreatment. Furthermore, the subsequent enzymatic hydrolysis results showed that more cellulose in wheat straw was converted to glucose after kraft pretreatment, indicating that LCC linkages were important in the enzymatic hydrolysis process.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

The role of correlation and solvation in ion interactions with B-DNA

Ionic atmosphere around nucleic acids plays important roles in biological function. Large-scale explicit solvent simulations coupled to experimental assays such as anomalous small-angle X-ray scattering (ASAXS) can provide important insights into the structure and energetics of the ionic atmosphere but are time- and resource-intensive. In this paper, we demonstrate the use of classical density functional theory to model DNA-ion interactions and explore the balance between ion-DNA, ion-water, and ion-ion interactions. In particular, we compute the distribution of RbCl, SrCl2, and CoHexCl3 (cobalt hexammine chlo- ride) around a B-form DNA molecule. The accuracy of the DFT calculations was assessed by comparison between simulated and experimental ASAXS curves. As expected, these calculations revealed significant differences between the monovalent, divalent, and trivalent cations. About half of the DNA-bound Rb+ ions penetrate into the minor groove of the DNA and half adsorb on the DNA strands. The fraction of cations in the minor groove decreases for the larger Sr2+ ions and becomes zero for CoHex3+ ions, which all adsorb on the DNA strands. The distribution of CoHex3+ ions is mainly determined by Coulomb interactions, while ion-correlation forces play a central role in the monovalent Rb+ distribution and a combination of ion-correlation and hydration forces affect the Sr2+ distribution around DNA.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Modeling of Hidden Structures Using Sparse Chemical Shift Data from NMR Relaxation Dispersion

NMR relaxation dispersion measurements report on conformational changes occurring on the μs-ms timescale. Chemical shift information derived from relaxation dispersion can be used to generate structural models of weakly populated alternative conformational states. Current methods to obtain such models rely on determining the signs of chemical shift changes between the conformational states, which are difficult to obtain in many situations. Here, we use a “sample and select” method to generate relevant structural models of alternative conformations of the C-terminal-associated region of Escherichia coli dihydrofolate reductase (DHFR), using only unsigned chemical shift changes for backbone amides and carbonyls ( 1 H, 15 N, and 13 C'). We find that CS-Rosetta sampling with unsigned chemical shift changes generates a diversity of structures that are sufficient to characterize a minor conformational state of the C-terminal region of DHFR. The excited state differs from the ground state by a change in secondary structure, consistent with previous predictions from chemical shift hypersurfaces and validated by the x-ray structure of a partially humanized mutant of E. coli DHFR (N23PP/G51PEKN). The results demonstrate that the combination of fragment modeling with sparse chemical shift data can determine the structure of an alternative conformation of DHFR sampled on the μs-ms timescale. Such methods will be useful for characterizing alternative states, which can potentially be used for in silico drug screening, as well as contributing to understanding the role of minor states in biology and molecular evolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

NH3-SCR on Cu, Fe and Cu+Fe exchanged Beta and SSZ-13 catalysts: hydrothermal aging and propylene poisoning effects

Cu, Fe and Cu+Fe ion exchanged Beta and SSZ-13 catalysts were prepared by solution ion exchange using commercial NH4/Beta, and NH4/SSZ-13 that was prepared in-house. To study hydrothermal aging effects, Beta supported catalysts were aged hydrothermally at 700 C and SSZ-13 supported catalysts were aged at 750 C. In order to reveal the effects of Fe addition in the co-exchanged catalysts, these catalysts were characterized by means of powder X-ray diffraction (XRD), N2 adsorption-desorption, electron paramagnetic resonance (EPR), 27Al-nuclear magnetic resonance (27Al-NMR) and propylene coking followed with temperature programmed reaction (TPR), and further tested with standard NH3-SCR with and without the presence of propylene. Collectively, the catalyst characterizations and reaction testing indicated minor beneficial effects of Fe addition in Cu,Fe/Beta, where NH3-SCR activity, N2 selectivity and hydrothermal stability were all slightly improved. In contrast, Fe addition did not show apparent beneficial effects in low-temperature SCR for the Cu,Fe/SSZ-13 case. At elevated reaction temperatures, however, the presence of Fe indeed considerably improved NO conversion and N2 selectivity for the hydrothermally aged Cu,Fe/SSZ-13 catalyst in the presence of propylene. The authors from Pacific Northwest National Laboratory (PNNL) gratefully acknowledge the US Department of Energy (DOE), Energy Efficiency and Renewable Energy, Vehicle Technologies Office for the support of this work. The research described in this paper was performed in the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at PNNL. PNNL is operated for the US DOE by Battelle. The authors from East China University of Science and Technology acknowledge support from National Basic Research Program of China (2013CB933200), National Natural Science Foundation of China (21577035, 21577034), Commission of Science and Technology of Shanghai Municipality (15DZ1205305) and 111 Project (B08021). Aiyong Wang also gratefully acknowledges the China Scholarship Council for a Joint-Training Scholarship Program with PNNL.

Wang, Aiyong↗

DOE OSTI2021

Iron speciation in blast furnace slag cements

Slag-containing pastes and concretes were analysed by element-specific synchrotron-based techniques to determine the speciation of iron on crushed materials through spatially resolved micro-spectroscopic studies. The investigated cement samples were hydrated either in the laboratory, or exposed to river or sea water. Metallic iron, along with minor proportions of iron sulphide and magnetite was detected in the laboratory sample. Iron sulphide, goethite, and siliceous hydrogarnet were discovered in the blended slag cements hydrated in contact with river water for up to 7 years. In contrast, no Fe(0) was observed in blended concretes exposed to sea water. Instead, iron sulphide, iron(II)-hydroxide and -oxide, hematite, magnetite, siliceous hydrogarnet, and goethite were detected as well as ilmenite (FeTiO{sub 3}) in the aggregates. The strong acceleration of Fe oxidation in samples exposed to sea water and the long-term passivation observed in the other samples indicate comparable processes as those occurring on steel bars.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Synthesis and characterization of redox-active ferric nontronite

Heterogeneous redox reactions on clay mineral surfaces control mobility and bioavailability of redox-sensitive nutrients and contaminants. Iron (Fe) residing in clay mineral structures can either catalyze or directly participate in redox reactions; however, chemical controls over its reactivity are not fully understood. In our previous work we demonstrated that converting a minor portion of Fe(III) to Fe(II) (partial reduction) in the octahedral sheet of natural Fe-rich clay mineral nontronite (NAu-1) activates its surface, making it redox-active. In this study we produced and characterized synthetic ferric nontronite (SIP), highlighting structural and chemical similarities and differences between this synthetic nontronite and its natural counterpart NAu-1, and probed whether mineral surface is redox-active by reacting it with arsenic As(III) under oxic and anoxic conditions. We demonstrate that synthetic nontronite SIP undergoes the same activation as natural nontronite NAu-1 following the partial reduction treatment. Similar to NAu-1, SIP oxidized As(III) to As(V) under both oxic (catalytic pathway) and anoxic (direct oxidation) conditions. The similar reactivity trends observed for synthetic nontronite and its natural counterpart make SIP an appropriate analog for laboratory studies. The development of chemically pure analogs for ubiquitous soil minerals will allow for systematic research of the fundamental properties of these minerals.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2023

Reduced chemical kinetic model for CH 4 -air non-premixed flames including excited and charged species

Electric fields can impact small laminar flames by changing their shape and overall behavior by acting on charged species produced in combustion. However, no reduced chemical kinetic model has been developed considering both major species and minor species related to flame characterization and flame behavior in the presence of an electric field. Here, this study presents a reduced chemical kinetic model for methane-air combustion which includes minor excited species (CH*and OH*) and charged species (H 3 O + , HCO + , C 2 H 3 O + , CH 5 O + , O$_{2}^{–}$, OH – , e – , CO$_{3}^{–}$, CHO$_{2}^{–}$, O – , CHO$_{3}^{–}$). The results employing the reduced chemistry model have been validated for a two-dimensional flame geometry by comparison with (i) detailed chemistry simulation results for species location and peak values, and (ii) experimental CH* chemiluminescence location, considering the self-repulsion of charges yet without externally applied electric field to the flame. This reduced chemical kinetic model, with 45 species and 216 reactions, shows a computational demand one-third that of employing its equivalent detailed chemistry (83 species and 394 reactions). The reduction is modest but significant considering that high fidelity is needed to capture the behavior of the chemi-ion and chemiluminescent species. Future works will involve the use of this model for simulations predicting flame behavior with applied electric field (i.e., field strength ≠0 kV/cm).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

An experimental and chemical kinetic modeling study of 4-butoxyheptane combustion

Here, the combustion kinetics of a novel oxygenated bioblendstock for diesel, 4-butoxyheptane (4-BH), was investigated experimentally using a flow reactor and a heated, high-pressure shock tube. The flow reactor experiments employed oxygen as the oxidizer and helium as the diluent with oxidation conducted at atmospheric pressure and 10 bar for temperatures from 400 to 1000 K at 20-K intervals. The fuel, oxidizer, and diluent flow rates were varied at different temperatures to maintain a constant initial fuel mole fraction of 1000 ppm, with stoichiometric equivalence ratio, and a residence time of 2.0 s. The reacted gas was fed to two separate GC systems that could qualitatively and quantitatively detect product species. Additionally, real fuel-air ignition delay time (IDT) data were collected using a heated, high-pressure shock-tube facility. Fuel lean (φ = 0.5) and stoichiometric (φ = 1.0) mixtures were investigated at 10 atm as well as at 30 atm for the fuel lean case for temperatures between 847 and 1259 K. A detailed chemical kinetics mechanism was developed to model the product distribution from the flow reactor and IDTs from the shock tube. The proposed model was able to predict the double NTC behavior in flow reactor experiments reasonably well. Model predictions at low temperatures were observed to be highly sensitive to the rate constants of ketohydroperoxide (KHP) decomposition in the case of the OOH group in α position which were modeled based on existing literature studies on ethers. It was noted that in the absence of theoretical or experimental studies, the rate constants for KHP decomposition used in the literature were empirically set. Additional studies are required to address the gap in model prediction obtained in this study and to reduce the uncertainty in kinetics models for ether oxidation. Predicted product concentrations and IDTs showed some quantitative agreement with experimental data, but the overall reactivity of the IDTs is underpredicted. Additionally, significant deviation is observed for the IDT results at 10 atm for the stoichiometric case with minor deviations for the other cases. The reaction pathways to the missing products were then further analyzed theoretically through quantum-mechanical calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys

Performance enhancement of structural materials in extreme radiation environments has been activelyinvestigated for many decades. Traditional alloys, such as steel, brass and aluminum alloys, normallycontain one or two principal element(s) with a low concentration of other elements. While these existin either a mixture of metallic phases (multiple phases) or in a solid solution (single phase), limited orlocalized chemical disorder is a common characteristic of the main matrix. Fundamentally different fromtraditional alloys, recently developed single-phase concentrated solid-solutio n alloys (CSAs) contain mul-tiple elemental species in equiatomic or high concentrations with different elements randomly arrangedon a crystalline lattice. Due to the lack of ordered elemental arrangement in these CSAs, they exhibit sig-nificant chemical disorder and unique site-to-site lattice distortion. While it is well recognized intraditional alloys that minor additions lead to enhanced radiation resistance, it remains unclear inCSAs how atomic-level heterogeneity affects defect formation, damage accumulation, and microstruc-tural evolution. These knowledge gaps have acted as roadblocks to the development of future-generation energy technology. CSAs with a simple crystal structure, but complex chemical disorder,are unique systems that allow us, through replacing principal alloying elements and modifying concen-trations, to study how compositional complexity influences defect dynamics, and to bridge the knowl-edge gaps through understanding intricate electronic- and atomic-level interactions, mass and energytransfer processes, and radiation resistance performance. Recent advances in defect dynamics and irradi-ation performance of CSAs are reviewed, intrinsic chemical effects on radiation performance arediscussed, and direction for future studies is suggested.

Zhang, Yanwen↗

DOE OSTI2021

Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure

Acetylcholinesterase (AChE) catalyzes hydrolysis of acetylcholine thereby terminating cholinergic nerve impulses for efficient neurotransmission. Human AChE (hAChE) is a target of nerve agent and pesticide organophosphorus compounds that covalently attach to the catalytic Ser203 residue. Reactivation of inhibited hAChE can be achieved with nucleophilic antidotes, such as oximes. Understanding structural and electrostatic (i.e. protonation states) determinants of the catalytic and reactivation processes is crucial to improve design of oxime reactivators. Here we report X-ray structures of hAChE conjugated with a reversible covalent inhibitor 4K-TMA (4K-TMA:hAChE) at 2.8 Å resolution and of 4K-TMA:hAChE conjugate with oxime reactivator methoxime, MMB4 (4K-TMA:hAChE:MMB4) at 2.6 Å resolution, both at physiologically relevant room temperature, as well as cryo-crystallographic structure of 4K-TMA:hAChE at 2.4 Å resolution. 4K-TMA acts as a substrate analogue reacting with the hydroxyl of Ser203 and generating a reversible tetrahedral hemiketal intermediate that closely resembles the first tetrahedral intermediate state during hAChE-catalyzed acetylcholine hydrolysis. Structural comparisons of room temperature with cryo-crystallographic structures of 4K-TMA:hAChE and published mAChE complexes with 4K-TMA, as well as the effect of MMB4 binding to the peripheral anionic site (PAS) of the 4K-TMA:hAChE complex, revealed only discrete, minor differences. The active center geometry of AChE, already highly evolved for the efficient catalysis, was thus indicative of only minor conformational adjustments to accommodate the tetrahedral intermediate in the hydrolysis of the neurotransmitter acetylcholine (ACh). To map protonation states in the hAChE active site gorge we collected 3.5 Å neutron diffraction data paving the way for obtaining higher resolution datasets that will be needed to determine locations of individual hydrogen atoms.

4K-TMA↗

DOE OSTI2025

Roadmap to reach global net-zero emissions for developing regions by 2085

As climate change intensifies, determining a developing region’s role in achieving net-zero emissions worldwide is crucial. However, regional efforts, considering historical emissions, remain underexplored. Here, we assess energy system changes, technology adoption, and investments needed for developing regions, including five major- and minor-emitting nations. Our analysis, using an integrated assessment model, shows a large gap in regional efforts toward global net-zero emissions, stemming from the necessary shift of energy systems to low-carbon resources. The use of new technologies, like electric vehicles, hydrogen, and carbon capture, varies by region, with the highest adoption required between 2020 and 2030. Financing this shift needs an average gross domestic product (GDP) investment rise of 0.464% in minor-emitting regions and up to 2.1% in major-emitting regions by 2085. Our results could guide policies and support setting quantifiable targets for developing nations. The findings are key to facilitating strategic technology use and finance mobilization to achieve a carbon-neutral future.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2013

Social impact assessment in mining projects in Northern Finland: Comparing practice to theory

The paper discusses social impact assessments (SIA) for mining projects in light of the international principles and guidelines for such assessments and the academic literature in the field. The data consist of environmental impact assessment (EIA) programmes and reports for six mining projects that have started up in northern Finland in the 2000s. A first observation is that the role of the SIAs in the EIA programmes and reports studied was quite minor: measured in number of pages, the assessments account for three or four percent of the total. This study analyses the data collection, research methodology and conceptual premises used in the SIAs. It concludes that the assessments do not fully meet the high standards of the international principles and guidelines set out for them: for example, elderly men are over-represented in the data and no efforts were made to identify and bring to the fore vulnerable groups. Moreover, the reliability of the assessments is difficult to gauge, because the qualitative methods are not described and where quantitative methods were used, details such as non-response rates to questionnaires are not discussed. At the end of the paper, the SIAs are discussed in terms of Jürgen Habermas' theory of knowledge interests, with the conclusion that the assessments continue the empirical analytical tradition of the social sciences and exhibit a technical knowledge interest. -- Highlights: • Paper investigates social impact assessments in Finnish mining projects. • Role of social impact assessment is minor in whole EIA-process. • Mining SIAs give the voice for elderly men, vulnerable groups are not identified. • Assessment of SIAs is difficult because of lacking transparency in reporting. • SIAs belong to empirical analytical tradition with technical knowledge interest.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Baseline projections for Latin America: base-year assumptions, key drivers and greenhouse emissions

This article provides an overview of the base-year assumptions and core baseline projections for the set of models participating in the LAMP and CLIMACAP projects. Here we present the range in core baseline projections for Latin America, and identify key differences between model projections including how these projections compare to historic trends. We find relatively large differences across models in base year assumptions related to population, GDP, energy and CO 2 emissions due to the use of different data sources, but also conclude that this does not influence the range of projections. We find that population and GDP projections across models span a broad range, comparable to the range represented by the set of Shared Socioeconomic Pathways (SSPs). Kaya-factor decomposition indicates that the set of core baseline scenarios mirrors trends experienced over the past decades. Emissions in Latin America are projected to rise as result of GDP and population growth and a minor shift in the energy mix toward fossil fuels. Most scenarios assume a somewhat higher GDP growth than historically observed and continued decline of population growth. Minor changes in energy intensity or energy mix are projected over the next few decades.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Development of High-Pressure Multigrain X-Ray Diffraction for Exploring the Earth’s Interior

The lower mantle comprises >55% by volume of our planet and enigmatic seismic features in the deep lower mantle call for interperations from high pressure-temperature (P-T) petrological experiments. Studying phase changes in a realistic bulk composition or with addition of volatiles requires in situ phase identification and structure analysis in a multiphase assemblage under corresponding high P-T conditions. In a powder X-ray diffraction (XRD) pattern, however, peaks of new structures and minor phases are often overshadowed by the diffraction of coexisting major phases. In the past 5 years, we have overcome the difficulties and successfully studied new structures and minor phases in great detail in situ under deep lower manlte conditions applying the multigrain XRD technique that treats each individual 100-500 nm-size grains as a single-crystal in a sample consisting of multiple phases and multiple crystals. This paper summarized the advantages of the multigrain XRD technique and provided an example of identification of hydrous phases with average ~100 nm grain size in a multiphase assemblage through combination of in situ phase identification and ex situ microscopic analysis.

58 GEOSCIENCES↗

DOE OSTI2020

Connected Vehicle-Based Traffic Signal Coordination

This study presents a connected vehicles (CVs)-based traffic signal optimization framework for a coordinated arterial corridor. The signal optimization and coordination problem are first formulated in a centralized scheme as a mixed-integer nonlinear program (MINLP). The optimal phase durations and offsets are solved together by minimizing fuel consumption and travel time considering an individual vehicle’s trajectories. Due to the complexity of the model, we decompose the problem into two levels: an intersection level to optimize phase durations using dynamic programming (DP), and a corridor level to optimize the offsets of all intersections. In order to solve the two-level model, a prediction-based solution technique is developed. The proposed models are tested using traffic simulation under various scenarios. Compared with the traditional actuated signal timing and coordination plan, the signal timing plans generated by solving the MINLP and the two-level model can reasonably improve the signal control performance. When considering varies vehicle types under high demand levels, the proposed two-level model reduced the total system cost by 3.8% comparing to baseline actuated plan. MINLP reduced the system cost by 5.9%. It also suggested that coordination scheme was beneficial to corridors with relatively high demand levels. For intersections with major and minor street, coordination conducted for major street had little impacts on the vehicles at the minor street.

42 ENGINEERING↗