Structural and functional characterization of Mpp75Aa1.1, a putative beta-pore forming protein from
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Kouadio, Jean-Louis↗
Engineering topics
Zhang, Jun
Publications and source records attributed to Zhang, Jun.
Applications of Digital Twin System in a Smart City System with Multi-Energy
With the increasing number of electric vehicles (EV), the smart transportation system is becoming more closely related to the smart energy system in a smart city. However, because of the high complexity, dynamics, and large-scale of these two systems, it is challenging to study their operation problems systematically, especially in severe conditions, e.g., the 2021 winter Texas power traffic crisis. With artificial intelligence, federated learning, edge computing, and automatic control, a digital twin based smart city is proposed in this paper and it focuses on two applications: smart transportation and smart energy grid. Both systems are presented in a structured design manner with several components in the digital twin system, which also contains many real-implementations of different scenarios. The proposed digital twin of a smart city provides a potential clue for the problems mentioned above.
artificial intelligence↗
Effect of Biochar and Biochar Particle Size on Plant-Available Water of Sand, Silt Loam, and Clay Soil
Biochar is being used as a soil amendment to improve soil hydraulic properties. It has been reported that biochar increases plant-available water, particularly in coarse-textured soils; however, effects on fine-textured soils are less pronounced. Here, we quantified the effects of biochar particle size on plant-available water in sand, silt loam, and clay soils. We amended these soils with a hydrophilic biochar, and packed soil-biochar mixtures into columns of 5.35-cm diameter and 3.0-cm height. Biochar was produced by gasification of woody forest residues. We applied the biochar at two different rates (0.5\% and 2\% by weight of C) and with four different biochar particle-size fractions ($<$4.75, $<$2.0, $<$1.0 and $<$0.5 mm). Our results show that biochar amendments increased the plant-available water (when expressed gravimetrically) of all three soils, particularly at the highest biochar application rate. Although the absolute increase in plant-available water was largest for the silt loam soil, the relative increase of plant-available water was greater for the sand than for the silt loam and clay. When expressed in volumetric terms, however, the effects on water retention were less pronounced: the sand showed a small increase in plant-available water with biochar amendment, and no change was observed with the silt loam and clay. Particle size of biochar had little effect on plant-available water (when expressed in gravimetric terms) in the three soils, but silt loam and clay showed increased plant-available water (when expressed in volumetric terms) with decreasing biochar particle size, while no effect was observed for the sand. While our findings corroborate many of the previously reported effects of biochar on soil-water retention, we show that the effects and their magnitude depend on whether the results are reported in terms of gravimetric or volumetric water contents. Because bulk density tends to decrease with increasing biochar application, so will the volumetric water content, and thus the magnitude of the effect on plant-available water will be smaller when expressed in volumetric water content.
hydraulic properties, water holding capacity, soil↗
SMYD2 suppresses p53 activity to promote glucose metabolism in cervical cancer
Reprogrammed energy metabolism, especially the Warburg effect, is emerged as a hallmark of cancer. The protein lysine methyltransferase SMYD2 functions as an oncogene and is implicated in various malignant phenotypes of human cancers. However, the role of SMYD2 in tumor metabolism is still largely unknown. Here, we report that SMYD2 is highly expressed in human cervical cancer and its aberrant expression is linked to a poor prognosis. Bioinformatic analysis revealed a novel link between SMYD2 expression and aerobic glycolysis. Through loss-of-function experiments, we demonstrated that SMYD2 knockdown or inhibition induced a metabolic shift from aerobic glycolysis to oxidative phosphorylation, as evidenced by glucose uptake, lactate production, extracellular acidification, and the oxygen consumption rate. In contrast, SMYD2 overexpression promoted glycolytic metabolism in cervical cancer cells. Moreover, SMYD2 was required for tumor growth in cervical cancer and this oncogenic activity was largely glycolysis-dependent. Mechanistically, SMYD2 altered the methylation status of p53 and inhibited its transcriptional activity. Genetic silencing of p53 largely abrogated the effects of SMYD2 in promoting aerobic glycolysis. Taken together, our findings reveal a novel function of SMYD2 in regulating the Warburg effect in cervical cancer.
60 APPLIED LIFE SCIENCES↗
Current Status and Future Directions of All-Solid-State Batteries with Lithium Metal Anodes, Sulfide Electrolytes, and Layered Ternary Oxide Cathodes
All-solid-state batteries (ASSBs) offer great promise as a next-generation energy storage technology with higher energy density, wider operating temperature range, and improved safety for electric vehicles. ASSBs employing lithium metal anodes (Li), sulfide-based solid-state electrolytes (SSE), and Ni-rich layered transition metal oxide cathodes (LiMO 2 , M = Ni, Mn, Co, Al) are particularly promising due to its superior electrochemical performance compared to other solid-electrolyte systems. However, the battery cycle life at high cathode mass loading and high current is still limited because the failure mechanism is not fully understood. Lithium dendrite growth at the anode or inside a solid electrolyte still represents as a serious risk of cell failure. Interfacial resistance increases attributed to electrolyte decomposition and interfacial void formation at both cathode–electrolyte and anode–electrolyte interfaces lead to gradual capacity fading. In this Review, we present the fundamental challenges and recent scientific understandings of each component in ASSBs. The novel diagnostic tools for these components, especially the interfaces buried under the surface that are often hard for characterization are mainly examined. Lastly, we offer a perspective for future research directions. We hope this Review will provide a timely snapshot of state-of-the-art research progress in ASSBs to accelerate the development of ASSBs.
25 ENERGY STORAGE↗
High-pressure synthesis, crystal structure, and properties of iron-based spin-chain compound Ba[subs
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Zhang, Jun↗
Global Optimization of Chemical Cluster Structures: Methods, Applications, and Challenges
Chemical clusters are relevant to many applications in catalysis, separations, materials, and energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is very important in understanding their chemistry and properties. Computational methods can be used to examine cluster structure, however finding the most stable structure is not simple, particularly as the cluster size increases. Global optimization techniques have long been used to tackle the problem of the most stable structure, but such approaches would have to look for a global minimum, while sampling local minima over the whole potential energy surface as well. In this review, the state-of-the-art theory of global optimization theory is summarized. First, the definition, significance, relation to experiments, and a brief history of global optimization is presented. We then discuss, in more detail, three versatile global optimization methods: the basin hopping, the artificial bee colony algorithm, and the genetic algorithm. We close with some representative application examples of global optimization of clusters since 2016 and the challenges, open questions and opportunities in this field.
Global optimization, Chemical clusters, Artificial↗
Graphene Oxide as a Pb(II) Separation Medium: Has Part of the Story Been Overlooked?
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Ligand control of low-frequency electron paramagnetic resonance linewidth in Cr(iii) complexes
Understanding how the ligand shell controls low-frequency electron paramagnetic resonance (EPR) spectroscopic properties of metal ions is essential if they are to be used in EPR-based bioimaging schemes. In this work, we probe how specific variations in the ligand structure impact L-band (ca. 1.3 GHz) EPR spectroscopic linewidths in the trichloride salts of five Cr(III) complexes: [Cr(RR-dphen) 3 ] 3+ (RR-dphen = (1R,2R)-(+)-diphenylethylenediamine, 1), [Cr(en) 3 ] 3+ (en = ethylenediamine, 2), [Cr(me-en) 3 ] 3+ (me-en = 1,2-diaminopropane, 3), [Cr(tn) 3 ] 3+ (tn = 1,3-diaminopropane, 4) [Cr(trans-chxn) 3 ] 3+ (trans-chxn = trans-(±)-1,2-diaminocyclohexane, 5). Spectral broadening varies in a nonintuitive manner across the series, showing the sharpest peaks for 1 and broadest for 5. Molecular dynamics simulations provide evidence that the broadening is correlated to rigidity in the inner coordination sphere and reflected in ligand-dependent distribution of Cr–N bond distances that can be found in frozen solution.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
An Extended Halo-based Group/Cluster Finder: Application to the DESI Legacy Imaging Surveys DR8
We extend the halo-based group finder developed by Yang et al. (2005c) to use data simultaneously with either photometric or spectroscopic redshifts. A mock galaxy redshift survey constructed from a high-resolution N-body simulation is used to evaluate the performance of this extended group finder. For galaxies with magnitude z ≤ 21 and redshift 0 < z ≤ 1.0 in the DESI legacy imaging surveys (the Legacy Surveys), our group finder successfully identifies more than 60% of the members in about 90% of halos with mass ≳10 12.5 h –1 M ⊙ . Detected groups with mass ≳10 12.0 h –1 M ⊙ have a purity (the fraction of true groups) greater than 90%. The halo mass assigned to each group has an uncertainty of about 0.2 dex at the high-mass end ≳10 13.5 h –1 M ⊙ and 0.45 dex at the low-mass end. Groups with more than 10 members have a redshift accuracy of ~0.008. We apply this group finder to the Legacy Surveys DR8 and find 6.4 million groups with at least three members. About 500,000 of these groups have at least 10 members. Furthermore, the resulting catalog containing 3D coordinates, richness, halo masses, and total group luminosities is made publicly available.
79 ASTRONOMY AND ASTROPHYSICS↗
A combinatory ferroelectric compound bridging simple ABO 3 and A-site-ordered quadruple perovskite
The simple ABO 3 and A-site-ordered AA' 3 B 4 O 12 perovskites represent two types of classical perovskite functional materials. There are well-known simple perovskites with ferroelectric properties, while there is still no report of ferroelectricity due to symmetry breaking transition in A-site-ordered quadruple perovskites. Here we report the high pressure synthesis of an A-site-ordered perovskite PbHg 3 Ti 4 O 12 , the only known quadruple perovskite that transforms from high-temperature centrosymmetric paraelectric phase to low-temperature non-centrosymmetric ferroelectric phase. The coordination chemistry of Hg 2+ is changed from square planar as in typical A-site-ordered quadruple perovskite to a rare stereo type with 8 ligands in PbHg 3 Ti 4 O 12 . Thus PbHg 3 Ti 4 O 12 appears to be a combinatory link from simple ABO 3 perovskites to A-site-ordered AA' 3 Ti 4 O 12 perovskites, sharing both displacive ferroelectricity with former and structure coordination with latter. This is the only example so far showing ferroelectricity due to symmetry breaking phase transition in AA' 3 B 4 O 12 -type A-site-ordered perovskites, and opens a direction to search for ferroelectric materials.
36 MATERIALS SCIENCE↗
OsWRKY21 and OsWRKY108 function redundantly to promote phosphate accumulation through maintaining the constitutive expression of OsPHT1;1 under phosphate‐replete conditions
Summary Plant Phosphate Transporter 1 (PHT1) proteins, probably the only influx transporters for phosphate (Pi) uptake, are partially degraded on sufficient Pi levels to prevent excessive Pi accumulation. Therefore, the basal/constitutive expression level of PHT1 genes is vital for maintaining Pi uptake under Pi‐replete conditions. Rice ( Oryza sativa ) OsPHT1;1 is a unique gene as it is highly expressed and not responsive to Pi, however the mechanism for maintaining its basal/constitutive expression remains unknown. Using biochemical and genetic approaches, we identified and functionally characterised the transcription factors maintaining the basal/constitutive expression of OsPHT1;1 . OsWRKY21 and OsWRKY108 interact within the nucleus and both bind to the W‐box in the OsPHT1;1 promoter. Overexpression of OsWRKY21 or OsWRKY108 led to increased Pi accumulation, resulting from elevated expression of OsPHT1;1 . By contrast, oswrky21 oswrky108 double mutants showed decreased Pi accumulation and OsPHT1;1 expression in a Pi‐dependent manner. Moreover, similar to ospht1;1 mutants, plants expressing the OsWRKY21–SRDX fusion protein (a chimeric dominant suppressor) were impaired in Pi accumulation in Pi‐replete roots, accompanied by downregulation of OsPHT1;1 expression. Our findings demonstrated that rice WRKY transcription factors function redundantly to promote Pi uptake by activating OsPHT1;1 expression under Pi‐replete conditions, and represent a novel pathway independent of the central Pi signalling system.
Zhang, Jun↗
Single-pulse (100 ps) extended x-ray absorption fine structure capability at the Dynamic Compression Sector
Determining real-time changes in the local atomistic order is important for a mechanistic understanding of shock wave induced structural and chemical changes. However, the single event and short duration (nanosecond times) nature of shock experiments pose challenges in obtaining Extended X-ray Absorption Fine Structure (EXAFS) measurements - typically used for monitoring local order changes. Here, we report on a new single pulse (~100 ps duration) transmission geometry EXAFS capability for use in laser shock-compression experiments at the Dynamic Compression Sector (DCS), Advanced Photon Source. We used a flat plate of highly oriented pyrolytic graphite (HOPG) as the spectrometer element to energy disperse x-rays transmitted through the sample. It provided high efficiency with approximately 15% of the x-rays incident on the HOPG reaching an x-ray area detector with high quantum efficiency. This combination resulted in good signal-to-noise ratio (~10 3 ), energy resolution of ~10 eV at 10 keV, EXAFS spectra covering 100s of eV, and good pulse to pulse reproducibility of our single pulse measurements. Ambient EXAFS spectra for Cu and Au are compared to reference spectra, validating our measurement system. Comparison of single pulse EXAFS results for ambient and laser shocked Ge(100) shows large changes to the local structure of the short lived state of shocked Ge. The current DCS EXAFS capability can be used to perform single pulse measurements in laser shocked materials from approximately 9-13 keV. These EXAFS developments will be available to all users of the DCS.
47 OTHER INSTRUMENTATION↗
Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1- (n = 1 – 9): Implications for Electrochemical Separations
Precise functionalization of electrodes with size-selected ionic liquid (IL) clusters may improve the application of ILs in electrochemical separations. Herein, we report our combined experimental and theoretical investigation of the IL clusters [EMIM]????[BF4]????+1- (n = 1 – 9) and demonstrate their selectivity and efficiency towards targeted adsorption of molecules from solution. The structures and energies of the IL clusters, predicted with global optimization, agree with and help interpret the ion abundances and stabilities measured by high mass resolution electrospray ionization mass spectrometry and collision induced dissociation experiments. The [EMIM][BF4]2- cluster, which was identified as the most stable IL cluster, was selectively soft landed onto a working electrode. Electrochemical impedance spectroscopy revealed a lower charge transfer resistance on the soft-landed electrode containing [EMIM] [BF_4 ]_2^- compared to an electrode prepared by drop casting of IL solution, which contains the full range of IL clusters. Our findings indicate that specific IL clusters may be used to increase the efficiency of electrochemical separations by lowering the overpotentials involved.
Zhang, Jun↗
Structure-Spin-Transport Anomaly in Quasi-One-Dimensional Ba9Fe3Te15 under High Pressure
Recently, a series of novel compounds Ba3MX5 (M= Fe, Ti, V; X=Se, Te) with hexagonal crystal structures composed of quasi-1-dimensional (1D) magnetic chains has been synthesized by our research team using high-pressure and high-temperature methods. The initial hexagonal phases persist to the maximum achievable pressure, while spin configurations and magnetic interactions may change dramatically as a result of considerable reductions in interchain separations upon pressurization. These compounds therefore offer unique possibilities for studying the evolution of intrinsic electronic structures in quasi-1D magnetic systems. Here we present a systematic investigation of Ba9Fe3Te15, in which the interchain separations between trimerized 1D chains (~10.2 Å) can be effectively modulated by external high pressure. The crystal structure especially along the 1D chains exhibits an abnormal expansion at ~5GPa, which accompanies trimerization entangled anomalous mixed-high-low spin transition. An insulator-metal transition has been observed under high pressure as a result of charge-transfer gap closing. Pressure-induced superconductivity emerges at 26GPa, where the charge-transfer gap fully closes, 3D electronic configuration forms and local spin fully collapses.
Zhang, Jun↗
General Protocol for the Accurate Prediction of Molecular 13 C/ 1 H NMR Chemical Shifts via Machine Learning Augmented DFT
An accurate prediction of NMR chemical shifts at affordable computational cost is very important for different types of structural assignments in experimental studies. Density functional theory (DFT) and gauge-including atomic orbital (GIAO) are two of the most popular computational methods for NMR calculation, yet they often fail to resolve ambiguities in structural assignments. In this work, we present a new method that uses machine learning (ML) techniques (DFT + ML) that significantly increases the accuracy of 13 C/ 1 H NMR chemical shift prediction for a variety of organic molecules. The input of the generalizable DFT + ML model contains two critical parts: one is a vector providing insights into chemical environments, which can be evaluated without knowing the exact geometry of the molecule; the other one is the DFT-calculated isotropic shielding constant. The DFT + ML model was trained with a data set containing 476 13 C and 270 1 H experimental chemical shifts. For the DFT methods used here, the root mean square deviations (RMSDs) for the errors between predicted and experimental 13 C/ 1 H chemical shifts can be as small as 2.10/0.18 ppm, which is much lower than those from simple DFT (5.54/0.25 ppm), or DFT + linear regression (LR) (4.77/0.23 ppm) approaches. It also has a smaller maximum absolute error than two previously proposed NMR-predicting ML models. The robustness of the DFT + ML model is tested on two classes of organic molecules (TIC10 and hyacinthacines), where the correct isomers were unambiguously assigned to the experimental ones. Overall, the DFT + ML model shows promise for structural assignments in a variety of systems, including stereoisomers, that are often challenging to determine experimentally.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗