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Zhu, Lei

Publications and source records attributed to Zhu, Lei.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Traditional Chinese Medicine Alleviates Ulcerative Colitis via Modulating Gut Microbiota

Ulcerative colitis (UC) is a chronic inflammatory bowel disorder characterized by relapsing and remitting inflammation of the bowel. In recent decades, traditional Chinese medicine (TCM) has been widely used in the therapy of UC. However, its underlying mechanisms have not been sufficiently elucidated. Accumulating studies indicate that the gut microbial dysbiosis is closely related to UC. It has been demonstrated that TCM could alter the composition of intestinal microbiota by enriching beneficial and SCFA-producing bacteria and reducing pathogenic bacteria. In this review, we discussed recent evidence regarding the TCM and its role in modulating gut microbiota for the treatment of UC.

Feng, Wan↗
DOE OSTI2022

The Molecular Ordering and Double-Channel Carrier Generation of Nonfullerene Photovoltaics within Multi-Length-Scale Morphology

The success of nonfullerene acceptor (NFA) solar cells lies in their unique physical properties beyond the extended absorption and suitable energy levels. The current study investigates the morphology and photophysical behavior of PBDB-T donor blending with ITIC, 4TIC, and 6TIC acceptors. Single-crystal study shows that the π–π stacking and side-chain interaction dictate molecular assembly, which can be carried to blended films, forming a multi-length-scale morphology. Spontaneous carrier generation is seen in ITIC, 4TIC, and 6TIC neat films and their blended thin films using the PBDB-T donor, providing a new avenue of zero-energy-loss carrier formation. The molecular packing associated with specific contacts and geometry is key in influencing the photophysics, as demonstrated by the charge transfer and carrier lifetime results. The 2D layer of 6TIC facilitates the exciton-to-polaron conversion, and the largest photogenerated polaron yield is obtained. Finally, the new mechanism, together with the highly efficient blending region carrier generation, has the prospect of the fundamental advantage for NFA solar cells, from molecular assembly to thin-film morphology.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Triple Emission of 5'-( para -R-Phenylene)vinylene-2-(2'-hydroxyphenyl)benzoxazole (PVHBO). Part I: Dual Emission from the Neutral Species

The effects of 5'-(para-R-phenylene)vinylene (PV) substituents on the emission properties of 2-(2'-hydroxyphenyl)benzoxazole (HBO) are analyzed using steady-state and time-resolved absorption and emission spectroscopies in addition to quantum chemical calculations. All members in the series of PVHBOs are capable of excited-state intramolecular proton transfer (ESIPT) with a solvent sensitivity that is typical of a HBO derivative to produce a normal (aka enol) emission and an excited-state tautomer (aka keto) emission. These two emission bands of the neutral dyes are discussed in the current paper. The intermolecular proton transfer, i.e., the deprotonation, of a PVHBO results in the third band of the triple emission, which is described in the succeeding paper. The placement of an electron-withdrawing substituent R on the PVHBO scaffold increases the intensity of the keto emission relative to the enol emission in hydrogen-bonding solvents. The R substituents do not significantly alter the wavelengths of the enol and keto emission bands, which are located in the blue and green regions, respectively, of the visible spectrum. The ultrafast time-resolved spectroscopies and quantum chemical calculations offer explanations on how the R group and the solvent affect the enol and keto emission properties (i.e., wavelength, lifetime, fluorescence quantum yield, and relative ratio of their emissions). Here, the key findings include the following: (1) the emission energies of both enol and keto forms are not sensitively dependent on the R substituent and (2) the solvent-engaged enol excited state is quenched more efficiently as the R substituent becomes more electron-withdrawing. A PVHBO acts as a fusion of HBO and stilbenoid that intersect at the hydroxyphenyl moiety. Depending on the solvent and other environmental conditions, PVHBOs may exhibit the ESIPT property of HBO or the substituent-dependent emission of stilbenoid. This paper and the succeeding article provide a photophysical model of PVHBOs to explain the wavelengths and relative abundances of the three emission bands (enol, keto, and anion) that these compounds are able to produce. Judicial selection of the environmental factors may drive the emission of a PVHBO into the spectral regions of blue, green, and, in a couple of cases, orange or red.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Triple Emission of 5'-( para -R-Phenylene)vinylene-2-(2'-hydroxyphenyl)benzoxazole (PVHBO). Part II: Emission from Anions

This paper is the second part of a study on the effects of a substituted 5'-phenylenevinylene (PV) functionality on the emission properties of 2-(2'-hydroxyphenyl)benzoxazole (HBO)-a dye that is known for excited-state intramolecular proton transfer. The topical compounds are referred to as PVHBOs, each of which is a structural fusion of HBO and a 4-hydroxy-4'-R-stilbene fluorophore that occurs at the hydroxyphenyl moiety. Therefore, the resulting fusion fluorophore manifests the properties of one component or the other, as governed by its interactions with the environment. In part I (the preceding paper), PVHBOs are divided into two groups depending on whether the R substituent is electron-donating/neutral (group I) or electron-withdrawing (group II). The difference in absorption and emission properties between groups I and II is explained based on observations from spectroscopic experiments (both steady-state and time-resolved) and quantum chemical calculations. In the current paper, the same set of tools is applied to characterize the photophysical properties of the conjugate bases-that is, the anions-of PVHBOs. The emission energy of the anion of any group I compound, where the R substituent is either electron-donating or neutral, is situated between those of the neutral enol and keto forms. The emission of the anion of any given group II compound, on the other hand, has a lower energy than both the enol and keto emissions. In this work, the frontier molecular orbitals (i.e., HOMO, LUMO, and LUMO + 1) of a PVHBO localized on either HBO or stilbenoid are impacted by the substituent R and the solvent/additive differently, which leads to the differences in the optical properties of group I and II PVHBOs in both neutral and anion forms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Light-Duty Vehicle Trip Classification Using One-Class Novelty Detection and Exhaustive Feature Extraction

Travel mode classification within travel survey data sets, especially light-duty vehicle (LDV) trips, is foundational, though nontrivial, to emerging mobility systems, travel behavior analysis, and fuel consumption estimation. Current travel mode detection approaches require well-sampled and balanced data sets with ground truth travel mode labels. The detection approaches are rarely applied and validated on large-scale, real-world data sets, which may not satisfy the dataset requirements. This work proposes an LDV trip detection model as a supplement to current travel mode detection methods, for the case when the training set is highly (and/or completely) unbalanced, to the extent that classical machine-learning approaches become difficult or impossible to deploy. The proposed model uses a novelty detection technique - one-class support vector machines (OCSVMs) - and a novel exhaustive feature extraction (EFE) technique on continuous time series data (i.e., Global Positioning System [GPS] speed profiles) for single-mode trip trajectories. Training and validation of the model are conducted on a large-scale, real-world data set. The proposed method accurately identifies LDV trips from a broad set of multimodal trips by leveraging a wealth of preexisting in-vehicle GPS travel data. Additional sensitivity analysis sheds light on the optimal training size and feature selection, which will benefit applications limited by highly imbalanced data. The paper also discusses performance comparison with regular machine-learning approaches, the model's robustness, and the potential to extend the proposed model to multi-modal trip prediction.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Real-Time Highly Resolved Spatial-Temporal Vehicle Energy Consumption Estimation Using Machine Learning and Probe Data

Real-time highly resolved spatial-temporal vehicle energy consumption is a key missing dimension in transportation data. Most roadway link-level vehicle energy consumption data are estimated using average annual daily traffic measures derived from the Highway Performance Monitoring System; however, this method does not reflect day-to-day energy consumption fluctuations. As transportation planners and operators are becoming more environmentally attentive, they need accurate real-time link-level vehicle energy consumption data to assess energy and emissions; to incentivize energy-efficient routing; and to estimate energy impact caused by congestion, major events, and severe weather. This paper presents a computational workflow to automate the estimation of time-resolved vehicle energy consumption for each link in a road network of interest using vehicle probe speed and count data in conjunction with machine learning methods in real time. The real-time pipeline can deliver energy estimates within a couple seconds on query to its interface. The proposed method was evaluated on the transportation network of the metropolitan area of Chattanooga, Tennessee. The volume estimation results were validated with ground truth traffic volume data collected in the field. To demonstrate the effectiveness of the proposed method, the energy consumption pipeline was applied to real-world data to quantify road transportation-related energy reduction because of mitigation policies to slow the spread of COVID-19 and to measure energy loss resulting from congestion.

Severino, Joseph↗
DOE OSTI2022

Correlating Electronic Structure and Device Physics with Mixing Region Morphology in High-Efficiency Organic Solar Cells

The donor/acceptor interaction in non-fullerene organic photovoltaics leads to the mixing domain that dictates the morphology and electronic structure of the blended thin film. Initiative effort is paid to understand how these domain properties affect the device performances on high-efficiency PM6:Y6 blends. Different fullerenes acceptors are used to manipulate the feature of mixing domain. It is seen that a tight packing in the mixing region is critical, which could effectively enhance the hole transfer and lead to the enlarged and narrow electron density of state (DOS). As a result, short-circuit current (J SC ) and fill factor (FF) are improved. The distribution of DOS and energy levels strongly influences open-circuit voltage (V OC ). The raised filling state of electron Fermi level is seen to be key in determining device V OC . Energy disorder is found to be a key factor to energy loss, which is highly correlated with the intermolecular distance in the mixing region. A 17.53% efficiency is obtained for optimized ternary devices, which is the highest value for similar systems. The current results indicate that a delicate optimization of the mixing domain property is an effective route to improve the V OC , J SC , and FF simultaneously, which provides new guidelines for morphology control toward high-performance organic solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optimized molecular aggregation via incorporating fluorinated unit in the polymer donor for 17.3% efficiency organic solar cells

Regulating molecular aggregation state via chemical modification of photovoltaic materials to optimize the blend morphology is an effective and challenging strategy to improve the photovoltaic performance of organic solar cells (OSCs). Here, in this work, we demonstrate a random terpolymerization strategy by incorporating 1,3-bis(5-bromo-4-fluorothiophen-2-yl)-5,7-bis(2-ethylhexyl)-4H,8H-benzo[1,2-c:4,5-c']bisthiophene-4,8-dione (BFT, 30 mol%) unit with fluorinated π-bridges into the molecular backbone of PM6 and develop a terpolymer PF1. Benefiting from the strong electronegativity of fluorine atom and noncovalent interaction of F---S, the energy levels, molecular ordering, and aggregation properties of the polymer donors are precisely regulated. Notably, in the active layer film based on PF1: Y6, the π-π stacking distance can reduce to 3.51 Å, which is significantly smaller than that of PM6:Y6 (3.65 Å) and boosts the effective exciton dissociation and charge transport, thereby effectively optimize the photovoltaic properties of the related devices. As a result, the PF1:Y6-based OSCs achieved a power conversion efficiency (PCE) of up to 17.3%, which is much higher than that of the controlled OSCs based on PM6:Y6 (PCE = 16.2%). These results demonstrate high-efficiency OSCs enabled by regulating molecular aggregation via terpolymerization strategy.

14 SOLAR ENERGY↗
DOE OSTI2021

Sensing Technology Survey for Obstacle Detection in Vegetation

This study reviews obstacle detection technologies in vegetation for autonomous vehicles or robots. Autonomous vehicles used in agriculture and as lawn mowers face many environmental obstacles that are difficult to recognize for the vehicle sensor. This review provides information on choosing appropriate sensors to detect obstacles through vegetation, based on experiments carried out in different agricultural fields. The experimental setup from the literature consists of sensors placed in front of obstacles, including a thermal camera; red, green, blue (RGB) camera; 360° camera; light detection and ranging (LiDAR); and radar. These sensors were used either in combination or single-handedly on agricultural vehicles to detect objects hidden inside the agricultural field. The thermal camera successfully detected hidden objects, such as barrels, human mannequins, and humans, as did LiDAR in one experiment. The RGB camera and stereo camera were less efficient at detecting hidden objects compared with protruding objects. Radar detects hidden objects easily but lacks resolution. Hyperspectral sensing systems can identify and classify objects, but they consume a lot of storage. To obtain clearer and more robust data of hidden objects in vegetation and extreme weather conditions, further experiments should be performed for various climatic conditions combining active and passive sensors.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Ordered hexagonal columnar liquid crystalline self-assembly of mesogen-free sulfonylated side-chain chiral polyethers and their high dielectric property

To achieve large spontaneous polarization for ferroelectric liquid crystalline polymers, we have designed a series of mesogen-free isotactic polyethers with sulfonylated side chains. Different from prior studies using linear alkyl side chains, in this work a methyl branch was implemented in the alkyl side chains of the chiral polyethers. As a result of the continuous twist from the methyl branches and strong dipole-dipole interactions among neighboring sulfonyl groups, a helical chain conformation with tilted side chains was achieved. When the branched side chains were short (e.g., C5) and double chirality existed in both the main chain and side chains, a crystalline structure was obtained. When the branched side chains were long (e.g., ≥ C8) and single chirality existed in the main chain, an ordered hexagonal columnar liquid crystalline phase was induced. Their high-field dielectric property was studied by electric displacement-electric field (D-E) loop tests; however, no ferroelectric behavior was observed up to 200 MV/m. It was considered that the dipole-dipole interaction among neighboring sulfonyl groups in the helical chains was too strong to allow easy ferroelectric flipping.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A New Approach for Simultaneous Estimation of Entrainment and Detrainment Rates in Non- Precipitating Shallow Cumulus

A new approach is developed for estimating entrainment and detrainment rates in cumulus clouds based on aircraft observations. Equations relating entrainment and detrainment rates to gross entrainment and detrainment are derived. This approach is applied to the Holistic Interactions of Shallow Clouds, Aerosols, and Land-Ecosystems field campaign, supported by the U.S. Department of Energy's Atmospheric Radiation Measurement program. The results show that both entrainment and detrainment rates decrease with increasing height. Sensitivity tests with different detrained air assumptions yield similar results. The entrainment and detrainment rates can reproduce the cloud thermodynamic variables. Partial correlation analysis indicates that entrainment rate is positively correlated with environmental relative humidity (RH), and detrainment rate is negatively correlated with environmental RH and positively correlated with entrainment rate. This new approach can be applied to other cloud observations to obtain a data set of entrainment and detrainment rates in cumulus clouds.

Zhu, Lei↗
DOE OSTI2021

Identifying Light-Duty Vehicle Travel from Large-Scale Multimodal Wearable GPS Data with Novelty Detection Algorithms

Identifying travel mode within travel survey data sets, especially light-duty vehicle (LDV) travel, is foundational, though nontrivial, to travel behavior analysis and fuel consumption estimation. Current travel mode detection approaches require well-sampled and balanced data sets with ground truth travel mode labels. They are rarely applied and validated on large-scale, real-world data sets, which may not satisfy the data requirements. This paper proposes an LDV travel mode detection model as a supplement to current travel mode detection methods, for the case when the training set is highly (and/or completely) unbalanced, to the extent that classical machine-learning approaches become difficult or impossible to deploy. The proposed model uses a novelty detection technique-one-class support vector machines (OCSVMs)-and a novel exhaustive feature extraction (EFE) technique on continuous time series data (i.e., Global Positioning System [GPS] speed profiles) for single-mode trip trajectories. Training and validation of the model are conducted on a large-scale, real-world data set. The proposed method accurately identifies LDV trips from a broad set of multimodal trips by leveraging a wealth of preexisting in-vehicle GPS travel data. Additional sensitivity analysis sheds light on the optimal training size, which will benefit applications limited by highly imbalanced data. The paper also discusses performance comparison with regular machine-learning approaches, the model's robustness, and the potential to extend the proposed model to multimodal prediction.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Comprehensive quantification of height dependence of entrainment mixing between stratiform cloud top and environment

Different entrainment-mixing processes of turbulence are crucial to processes related to clouds; however, only a few qualitative studies have been concentrated on the vertical distributions of entrainment-mixing mechanisms with low vertical resolutions. To quantitatively study vertical profiles of entrainment-mixing mechanisms with a high resolution, the stratiform clouds observed in the Physics of Stratocumulus Top (POST) project are examined. The unique sawtooth flight pattern allows for an examination of the vertical distributions of entrainment-mixing mechanisms with a 5 m vertical resolution. Relative standard deviation of volume mean radius divided by relative standard deviation of liquid water content is introduced to be a new estimation of microphysical homogeneous mixing degree, to overcome difficulties of determining the adiabatic microphysical properties required in existing measures. The vertical profile of this new measure indicates that entrainment-mixing mechanisms become more homogeneous with decreasing altitudes and are consistent with the dynamical measures of Damköhler number and transition scale number. Further analysis shows that the vertical variation of entrainment-mixing mechanisms with decreasing altitudes is due to the increases of turbulent dissipation rate in cloud and relative humidity in droplet-free air and the decrease of size of droplet-free air. The results offer insights into the theoretical understanding and parameterizations of vertical variation of entrainment-mixing mechanisms.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Safe Operations at Roadway Junctions - Design Principles from Automated Guideway Transit

Herein this paper describes a system-level view of a fully automated transit system comprising a fleet of automated vehicles (AVs) in driverless operation, each with an SAE level 4 Automated Driving System, along with its related safety infrastructure and other system equipment. This AV system-level control is compared to the automatic train control system used in automated guideway transit technology, particularly that of communications-based train control (CBTC). Drawing from the safety principles, analysis methods, and risk assessments of CBTC systems, comparable functional subsystem definitions are proposed for AV fleets in driverless operation. With the prospect of multiple AV fleets operating within a single automated mobility district, the criticality of protecting roadway junctions requires an approach like that of automated fixed-guideway transit systems, in which a guideway switch zone "interlocking" at each junction location deconflicts railway traffic, affirming safe passage. The analogous AV protection safety subsystem is defined as fail-safe equipment that monitors roadway intersections and junctions, communicates traffic signal status, perceives and communicates alerts and signals to AV connected vehicles concerning potential unsafe conditions, and performs related primary safety functions. Conclusions are drawn that the AV protection roadway intersection functions must be performed by local roadside equipment dedicated to protecting each roadway intersection and junction. Further, it is concluded that the communications technology connecting the infrastructure with the vehicle to perform this vital, fail-safe protection should meet specific functional and performance criteria.

33 ADVANCED PROPULSION SYSTEMS↗