Publications by authors named "Mingyang Chen"

71 Publications

Hygromechanical mechanisms of wood cell wall revealed by molecular modeling and mixture rule analysis.

Sci Adv 2021 Sep 8;7(37):eabi8919. Epub 2021 Sep 8.

Chair of Building Physics, Department of Mechanical and Process Engineering, ETH Zurich, 8092 Zurich, Switzerland.

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http://dx.doi.org/10.1126/sciadv.abi8919DOI Listing
September 2021

Multifunctional terahertz metasurfaces for polarization transformation and wavefront manipulation.

Nanoscale 2021 Sep 2;13(34):14490-14496. Epub 2021 Sep 2.

Key Laboratory of Opto-Electronics Information Technology (Tianjin University), Ministry of Education, School of Precision Instruments and Opto-Electronics Engineering, Tianjin University, Tianjin, 300072, China.

Conventionally, the realization of polarization transformation and wavefront manipulation in metasurfaces relies on the Pancharatnam-Berry (PB) phase together with the dynamic phase. However, the reported polarization transformation and wavefront manipulation were limited to spin-dependent wavefront manipulation for circular polarization (CP). To obtain more abundant functions, we propose a novel technology that relies on the dynamic phase with a spatial interleaving unit arrangement. With the functions of a quarter wave plate, the metasurfaces we designed can achieve multiple wavefront manipulations which are not only for the spin polarization transformation but also for the linear polarization transformation. Specifically, we design a bifocal metasurface, which can focus on one circularly polarized component as a point and spin-opposite component as a vortex under the linearly polarized (LP) incidence. With the further adjustment of the unit arrangement, the left-hand circularly polarized (LCP) and right-hand circularly polarized (RCP) components under the LP incidence can be refocused on the same point and then composited, resulting in a new LP exit wave. Furthermore, we prove theoretically that the desired -LP component and -LP component under the arbitrary CP incidence can also be manipulated independently. We believe that the versatility of this method will provide a novel platform for the development of terahertz integrated photonics.
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http://dx.doi.org/10.1039/d1nr03388cDOI Listing
September 2021

Enhancing continuous reactive crystallization of lithium carbonate in multistage mixed suspension mixed product removal crystallizers with pulsed ultrasound.

Ultrason Sonochem 2021 Sep 2;77:105698. Epub 2021 Aug 2.

School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, People's Republic of China; The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, Tianjin 300072, People's Republic of China. Electronic address:

In this work, pulsed ultrasound was used to facilitate steady-state reactive crystallization and increase the final yield and productivity of lithium carbonate in continuously operated single and multistage mixed suspension mixed product removal (MSMPR) crystallizers. Experimental analyses of the stirred tank MSMPR cascade were performed to investigate the effects of ultrasound field, residence time and temperature which contributed to the steady-state yield, crystal size distribution and crystal morphology. The results show that pulsed ultrasound can not only significantly enhance the reaction rate, but also help to improve the particle size distribution and the crystal habit. Subsequently, a population balance model was developed and applied to estimate the final yield of the continuous process of the lithium bicarbonate thermal decomposition reaction coupling lithium carbonate crystallization. The consistency of the final yield between the experiments and the simulations proved the reliability of the established model. Through the experimental and simulation analyses, it is demonstrated that the use of pulsed ultrasound, higher final stage temperature, MSMPR cascade design and appropriate residence time help to achieve higher yield and productivity. Furtherly, based on the conclusion drawn, pulsed ultrasound enhanced three-stage MSMPR cascaded lithium carbonate continuous crystallization processes were designed, and the maximum productivity of 44.0 g/h was obtained experimentally.
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http://dx.doi.org/10.1016/j.ultsonch.2021.105698DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8358474PMC
September 2021

L-tetrahydropalmatine reduces oxaliplatin accumulation in the dorsal root ganglion and mitochondria through selectively inhibiting the transporter-mediated uptake thereby attenuates peripheral neurotoxicity.

Toxicology 2021 07 9;459:152853. Epub 2021 Jul 9.

Laboratory of Drug Metabolism and Pharmaceutical Analysis, Zhejiang Province Key Laboratory of Anti-Cancer Drug Research, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang, PR China. Electronic address:

Oxaliplatin (OXA) is a third-generation platinum drug; however, its application is greatly limited due to the severe peripheral neurotoxicity. This study aims to confirm the transport mechanism of OXA and to explore whether L-tetrahydropalmatine (L-THP) would alleviate OXA-induced peripheral neurotoxicity by selectively inhibiting these uptake transporters in vitro and in vivo. Our results revealed that organic cation transporter 2 (OCT2), organic cation/carnitine transporter 1 (OCTN1) and organic cation/carnitine transporter 2 (OCTN2) were involved in the uptake of OXA in dorsal root ganglion (DRG) neurons and mitochondria, respectively. L-THP (1-100 μM) reduced OXA (40 μM) induced cytotoxicity in MDCK-hOCT2 (Madin-Darby canine kidney, MDCK), MDCK-hOCTN1, MDCK-hOCTN2, and rat primary DRG cells, and decreased the accumulation of OXA in above cells and rat DRG mitochondria, but did not affect its efflux from MDCK-hMRP2 cells. Furthermore, Co-administration of L-THP (5-20 mg/kg for mice, 10-40 mg/kg for rats; twice a week, iv or ig) attenuated OXA (8 mg/kg for mice, 4 mg/kg for rats; twice a week, iv) induced peripheral neurotoxicity and reduced the platinum concentration in the DRG. Whereas, L-THP (1-100 μM for cells; 10-20 mg/kg for mice) did not impair the antitumour efficacy of OXA (40 μM for cells; 8 mg/kg for mice) in HT29 tumour-bearing nude mice nor in tumour cells (HT29 and SW620 cells). In conclusion, OCT2, OCTN1 and OCTN2 contribute to OXA uptake in the DRG and mitochondria. L-THP attenuates OXA-induced peripheral neurotoxicity via inhibiting OXA uptake but without impairing the antitumour efficacy of OXA. L-THP is a potential candidate drug to attenuate OXA-induced peripheral neurotoxicity.
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http://dx.doi.org/10.1016/j.tox.2021.152853DOI Listing
July 2021

Gut inflammation exacerbates high-fat diet induced steatosis by suppressing VLDL-TG secretion through HNF4α pathway.

Free Radic Biol Med 2021 08 26;172:459-469. Epub 2021 Jun 26.

Laboratory of Drug Metabolism and Pharmaceutical Analysis, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China. Electronic address:

Nonalcoholic fatty liver disease (NAFLD) is increasingly identified in inflammatory bowel disease (IBD) patients with unclear etiology. In the current study we assessed the contribution of colonic inflammation to NAFLD development and the underlying mechanism in a mouse model for IBD. Our results showed that dextran sulfate sodium (DSS)-induced gut colitis directly led to hepatic inflammation, injury and further exacerbated hepatic steatosis caused by high fat diet (HF) feeding. The essential genes assessment, hepatic metabolic analysis and triglyceride-rich very low-density lipoprotein (VLDL-TG) secretion assays revealed a higher β-oxidation of fatty acids (FAs) but impaired VLDL-TG secretion in liver of DSS-treated mice. Disruption of the intestinal barrier by DSS promoted liver inflammation, which strongly suppressed hepatic VLDL-TG secretion and further aggravated HF-induced VLDL-TG secretion impairment through down-regulation of apolipoprotein B (APOB), hence promoting the storage of triglycerides (TG) in the liver. Inflammation induced by mixed proinflammatory cytokines or LPS obviously inhibited the expression of microsomal triglyceride transfer protein (MTP) and APOB expression and subsequently increased TG content via the suppression of HNF4α in mouse primary hepatocytes. In addition, the downregulation of MTP and APOB by proinflammatory cytokines was also rescued through activating Hnf4α by cortisol. Altogether, our results demonstrated that chronic inflammation exacerbated hepatic steatosis by inhibiting the secreting of hepatic VLDL-TG through HNF4α pathway, suggesting that restoring hepatic VLDL-TG secretion may be a novel strategy for treatment of NAFLD in IBD.
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http://dx.doi.org/10.1016/j.freeradbiomed.2021.06.027DOI Listing
August 2021

Efficient Catalytic Conversion of Polysulfides by Biomimetic Design of "Branch-Leaf" Electrode for High-Energy Sodium-Sulfur Batteries.

Nanomicro Lett 2021 Jan 5;13(1):50. Epub 2021 Jan 5.

Key Laboratory of Luminescence Analysis and Molecular Sensing (Southwest University), Ministry of Education, School of Materials and Energy, Southwest University, Chongqing, 400715, People's Republic of China.

Rechargeable room temperature sodium-sulfur (RT Na-S) batteries are seriously limited by low sulfur utilization and sluggish electrochemical reaction activity of polysulfide intermediates. Herein, a 3D "branch-leaf" biomimetic design proposed for high performance Na-S batteries, where the leaves constructed from Co nanoparticles on carbon nanofibers (CNF) are fully to expose the active sites of Co. The CNF network acts as conductive "branches" to ensure adequate electron and electrolyte supply for the Co leaves. As an effective electrocatalytic battery system, the 3D "branch-leaf" conductive network with abundant active sites and voids can effectively trap polysulfides and provide plentiful electron/ions pathways for electrochemical reaction. DFT calculation reveals that the Co nanoparticles can induce the formation of a unique Co-S-Na molecular layer on the Co surface, which can enable a fast reduction reaction of the polysulfides. Therefore, the prepared "branch-leaf" [email protected]/S electrode exhibits a high initial specific capacity of 1201 mAh g at 0.1 C and superior rate performance.
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http://dx.doi.org/10.1007/s40820-020-00563-6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8187676PMC
January 2021

A dual band spin-selective transmission metasurface and its wavefront manipulation.

Nanoscale 2021 Jun;13(24):10898-10905

Key Laboratory of Opto-Electronics Information Technology (Tianjin University), Ministry of Education, School of Precision Instruments and Opto-Electronics Engineering, Tianjin University, Tianjin, 300072, China.

Chiral metasurfaces which can achieve different optical responses for left-handed and right-handed circularly polarized (CP) light have been proposed. Most of the research studies on chiral metasurfaces focus on improving circular dichroism (CD) and realizing dynamic manipulation of the chiro-optical response. However, there have only been a few reports on the multi-band chiro-optical response. Here, we propose an all-silicon chiral meta-atom which can realize spin-selective transmission in a dual band. In addition, a terahertz metasurface with spin-selective transmission through phase arrangement is designed by using chiral meta-atoms satisfying a gradient geometric phase. Under left-hand circularly polarized (LCP) incidence, the metasurface generates a focused right-hand circularly polarized (RCP) beam which is focused at a distance of 4.8 mm from the exit surface of the metasurface. Our work broadens the concept of metasurface design and may attract more researchers' attention on the applications of chiral metasurfaces.
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http://dx.doi.org/10.1039/d1nr02624kDOI Listing
June 2021

The application of XGBoost and SHAP to examining the factors in freight truck-related crashes: An exploratory analysis.

Accid Anal Prev 2021 Aug 23;158:106153. Epub 2021 May 23.

Urban Mobility Institute, Key Laboratory of Road and Traffic Engineering, Ministry of Education at Tongji University, College of Transportation Engineering, Tongji University, China. Electronic address:

Due to the burgeoning demand for freight movement, freight related road safety threats have been growing substantially. In spite of some research on the factors influencing freight truck-related crashes in major cities, the literature offers limited evidence about the effects of the built environment on the occurrence of those crashes by injury severity. This article uses data from the Los Angeles region in 2010-2019 to explore the relationships between the built environment factors and the spatial distribution of freight truck-related crashes using XGBoost and SHAP methods. Results from the XGBoost model show that variables related to the built environment, in particular demographics, land uses and road network, are highly correlated to freight truck related crashes of all three injury types. The SHAP value plots further indicate the important nonlinear relationships between independent variables and dependent variables. This study also emphasizes the differences in modeling mechanisms between the XGBoost model and traditional statistical models. The findings will help transport planners develop operational measures for resolving the emerging freight truck related traffic safety problems in local communities.
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http://dx.doi.org/10.1016/j.aap.2021.106153DOI Listing
August 2021

Excessive vitamin B6 during treatment is related to poor prognosis of patients with nasopharyngeal carcinoma: A U-shaped distribution suggests low dose supplement.

Clin Nutr 2021 04 16;40(4):2293-2300. Epub 2020 Oct 16.

Sun Yat-sen University Cancer Center, State Key Laboratory of Oncology in South China, Collaborative Innovation Center for Cancer Medicine, Guangdong Key Laboratory of Nasopharyngeal Carcinoma Diagnosis and Therapy, 651 Dongfeng Road East, Guangzhou, Guangdong, 510060, People's Republic of China. Electronic address:

Background & Aim: Several studies explored the association of vitamin B6 intake with the risk of cancers. However, it is unclear whether different doses of vitamin B6 have distinct effects on the prognosis of nasopharyngeal carcinoma (NPC) patients. This study investigated the relationship between different doses of B6 intake and the prognosis of NPC patients.

Methods: This retrospective cohort analysis included 792 newly diagnosed NPC patients with a median follow-up of 62.05 months. Restricted cubic spline and maximally selected rank statistics were performed to determine the cut-off value of vitamin B6 during treatment (VB6DT). Kaplan-Meier method and log-rank tests were performed to analyze survival outcomes. A multivariable Cox proportional hazard model was performed to determine the independent prognostic factors.

Results: NPC patients were divided into three groups according to the cut-off value of VB6DT: non-users (0 mg/d), VB6DT > 8.6 mg/d, and VB6DT ≤ 8.6 mg/d. Patients with VB6DT > 8.6 mg/d had significantly lower 5-year overall survival (OS) (83.5% vs. 90.8%, p = 0.006), distant metastasis-free survival (DMFS) (83.5% vs. 91.0%, p = 0.004), and progression-free survival (PFS) (73.7% vs. 81.7%, p = 0.011) and slightly but not significantly lower 5-year local recurrence-free survival (LRFS) (87.7% vs. 90.7%, p = 0.214) than the non-users. Patients with VB6DT ≤ 8.6 mg/d had slightly but not significantly better 5-year OS (93.3% vs. 90.8%, p = 0.283) than the non-users, while all other primary endpoints were similar (p > 0.50). Multivariable analyses confirmed that VB6DT > 8.6 mg/d was an independent negative prognostic factor of OS (p = 0.010), DMFS (p = 0.017), and PFS (p = 0.030) but not of LRFS (p = 0.428).

Conclusions: Excessive VB6DT higher than the cut-off value is an independent negative prognostic factor for NPC patients. Additionally, low dose intake improved OS only slightly but not significantly.
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http://dx.doi.org/10.1016/j.clnu.2020.10.019DOI Listing
April 2021

Antifungal Activity of Essential Oil From DC. on and Aflatoxins in Stored Platycladi Semen.

Front Microbiol 2021 19;12:633714. Epub 2021 Mar 19.

School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing, China.

The major objective of this study was to evaluate the inhibitory effect of essential oil (EO) from DC. on . The chemical composition of the EO was identified by gas chromatography-mass spectrometer. The minimum inhibitory concentration (MIC) of EO was investigated by liquid fermentation. The morphology, colony number, and aflatoxin content of in platycladi semen were investigated by stereomicroscopy, scanning electron microscopy, plate counting, and high-performance liquid chromatography. The results indicated that the MIC of EO was 0.8 μL⋅mL, and the main components were β-phellandrene (7.53%), D-limonene (13.24%), linalool (41.73%), terpinen-4-ol (5.33%), and -nerolidol (6.30%). After the EO fumigated the platycladi semen, the growth of slowed, and the mycelium shrank considerably. The number of colonies after EO treatment at room temperature and cold storage was significantly reduced, the inhibition effect was better under cold storage, and the aflatoxin B1 content did not exceed the standard within 100 days. Therefore, this study demonstrated the good potential of growth inhibition during the storage of platycladi semen.
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http://dx.doi.org/10.3389/fmicb.2021.633714DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8017187PMC
March 2021

Precisely Constructed Silver Active Sites in Gold Nanoclusters for Chemical Fixation of CO.

Angew Chem Int Ed Engl 2021 May 26;60(19):10573-10576. Epub 2021 Mar 26.

School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, China.

Precise control of the composition and structure of active sites in an atom-by-atom fashion remains insuperable for heterogeneous catalysts. Here, we introduce tailor-made catalytic sites for the cycloaddition of CO to epoxides achieved by implementing Ag atoms at different levels of liberation in atomically precise Au nanoclusters. Our results reveal that a single open Ag site on the Au Ag cluster improves the ring-opening of epoxides and sequent CO insertion, while the partially exposed Ag site on the Au Ag cluster exhibits a weak affinity for epoxides and poor efficiency for CO capture. Structural tunability imparted by the atom-by-atom tailoring and unusual atomic charges distributed on Au and Ag atoms of the three clusters seem to be crucial for promoting challenging bond cleavages and formations in the chemical utilization of CO .
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http://dx.doi.org/10.1002/anie.202100071DOI Listing
May 2021

Distinct structure assembly driven by metal-ligand binding in Au nanoclusters and its relation to photocatalysis.

Chem Commun (Camb) 2021 Feb 1;57(17):2176-2179. Epub 2021 Feb 1.

School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.

Here, we introduce two Au nanoclusters to unveil the significance of metal-ligand binding-induced assembly. The Au cluster protected by the thiolate ligand is packed in the shell-by-shell arrangement, while the Au cluster capped by dual ligands of thiolate and PPh is constructed from the assembly of Au tetrahedra. Furthermore Au from Au tetrahedron-based assembly is capable of converting absorbed visible light into more excitons, compared to Au from shell-by-shell assembly, thus exhibiting more efficient photocatalysis.
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http://dx.doi.org/10.1039/d0cc08327eDOI Listing
February 2021

Rationally designed dual-plasmonic gold [email protected] selenide hybrid heterostructures by regioselective overgrowth for photothermal tumor ablation in the second near-infrared biowindow.

Theranostics 2020 19;10(25):11656-11672. Epub 2020 Sep 19.

School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083, China.

NIR-II plasmonic materials offer multiple functionalities for biomedical applications, such as photothermal tumor ablation, surface-enhanced Raman scattering biosensing, photoacoustic imaging, and drug carriers. However, integration of noble metals and plasmonic semiconductors is greatly challenging because of the large lattice-mismatch. This study reports the regioselective overgrowth of CuSe on gold nanorods (GNRs) for preparation of dual-plasmonic [email protected] hybrid heterostructures with tunable NIR-II plasmon resonance absorption for photothermal tumor ablation. The regioselective deposition of amorphous Se and its subsequent conversion into CuSe on the GNRs are performed by altering capping agents to produce the [email protected] heterostructures of various morphologies. Their photothermal performances for NIR-II photothermal tumor ablation are evaluated both and . We find that the lateral one- and two-side deposition, conformal core-shell coating and island growth of CuSe on the GNRs can be achieved using different capping agents. The CuSe domain size in these hybrids can be effectively adjusted by the SeO concentration, thereby tuning the NIR-II plasmon bands. A photothermal conversion efficiency up to 58-85% and superior photostability of these dual-plasmonic hybrids can be achieved under the NIR-II laser. Results also show that the photothermal conversion efficiency is dependent on the proportion of optical absorption converted into heat; however, the temperature rise is tightly related to the concentration of their constituents. The excellent NIR-II photothermal effect is further verified in the following and experiments. This study achieves one-side or two-side deposition, conformal core-shell coating, and island deposition of CuSe on GNRs for [email protected] heterostructures with NIR-II plasmonic absorption, and further demonstrates their excellent NIR-II photothermal tumor ablation . This study provides a promising strategy for the rational design of NIR-II dual-plasmonic heterostructures and highlights their therapeutic potential.
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http://dx.doi.org/10.7150/thno.51287DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7546011PMC
June 2021

Spatiotemporal variations of asthma admission rates and their relationship with environmental factors in Guangxi, China.

BMJ Open 2020 10 7;10(10):e038117. Epub 2020 Oct 7.

Key Laboratory of Geospatial Technology for the Middle and Lower Yellow River Regions, Henan University, Kaifeng, China.

Objective: The study aimed to determine if and how environmental factors correlated with asthma admission rates in geographically different parts of Guangxi province in China.

Setting: Guangxi, China.

Participants: This study was done among 7804 asthma patients.

Primary And Secondary Outcome Measures: Spearman correlation coefficient was used to estimate correlation between environmental factors and asthma hospitalisation rates in multiple regions. Generalised additive model (GAM) with Poisson regression was used to estimate effects of environmental factors on asthma hospitalisation rates in 14 regions of Guangxi.

Results: The strongest effect of carbon monoxide (CO) was found on lag1 in Hechi, and every 10 µg/m increase of CO caused an increase of 25.6% in asthma hospitalisation rate (RR 1.26, 95% CI 1.02 to 1.55). According to the correlation analysis, asthma hospitalisations were related to the daily temperature, daily range of temperature, CO, nitrogen dioxide (NO) and particulate matter (PM) in multiple regions. According to the result of GAM, the adjusted R was high in Beihai and Nanning, with values of 0.29 and 0.21, which means that environmental factors are powerful in explaining changes of asthma hospitalisation rates in Beihai and Nanning.

Conclusion: Asthma hospitalisation rate was significantly and more strongly associated with CO than with NO, SO or PM in Guangxi. The risk factors of asthma exacerbations were not consistent in different regions, indicating that targeted measures should differ between regions.
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http://dx.doi.org/10.1136/bmjopen-2020-038117DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7542934PMC
October 2020

Ligand-protected AuRu and AuRu nanoclusters: distinct structures and implications for site-cooperation catalysis.

Chem Commun (Camb) 2020 Oct 23;56(84):12833-12836. Epub 2020 Sep 23.

School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, China.

We report two ligand-protected AuRu and AuRu nanoclusters with distinct atomic-packing modes and electronic structures, both of which act as ideal model catalysts for identifying the catalytically active sites of catalysts on the nanoclusters. AuRu exhibits superior catalytic performances to AuRu for N-methylation of N-methylaniline to N-methylformanili, which is likely due to the site-cooperation catalysis of AuRu.
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http://dx.doi.org/10.1039/d0cc04692bDOI Listing
October 2020

Examining injury severity in truck-involved collisions using a cumulative link mixed model.

J Transp Health 2020 Dec 10;19:100942. Epub 2020 Sep 10.

Urban Mobility Institute, Key Laboratory of Road and Traffic Engineering, College of Transportation Engineering, Tongji University, Shanghai, China.

Background: Trucks play a vital role in promoting regional freight transportation and economic development, but truck-involved collisions often have more severe consequences and create greater losses for society.

Research Purpose: This study examined the relationships between injury severity and various explanatory factors in truck-involved collisions to identify preventive countermeasures for safety improvement.

Data: Los Angeles' collision records from 2010 to 2018 were analyzed.

Method: A cumulative link mixed model was applied, where the heterogeneities among drivers were highlighted.

Result: Our findings confirmed that various driving mistakes, such as speeding, improper driving, and drinking alcohol, contributed to severe injuries. Male drivers were more likely to be severely injured, while female occupants were more likely to be severely injured. The use of safety equipment always helped mitigate injury severity. Collisions at night on dark roads with no streetlights and collisions on slippery road surfaces had higher risks of causing severe injuries. In addition, collisions on ramps were more likely to result in severe injuries. Drivers in old trucks were also at a higher risk of suffering from severe injuries.

Conclusions: Freight companies are encouraged to monitor drivers' performance using remote cameras. Policy-wise, local agencies should regulate improper driving behavior and safety equipment use for truck drivers. Improving lighting conditions, periodically testing the skid resistance of road surfaces, adjusting speed limits, and applying weigh-in-motion technologies may greatly help mitigate injury severity. Old trucks should be brought in for frequent tests or abandoned after many years of usage.
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http://dx.doi.org/10.1016/j.jth.2020.100942DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7481843PMC
December 2020

A Poromechanical Model for Sorption Hysteresis in Nanoporous Polymers.

J Phys Chem B 2020 Oct 18;124(39):8690-8703. Epub 2020 Sep 18.

Chair of Building Physics, Department of Mechanical and Process Engineering, ETH Zurich, 8093 Zurich, Switzerland.

Sorption hysteresis in nanoporous polymer is an intriguing phenomenon that involves coupling between sorption and deformation. Based on the mechanism revealed at the microscopic level by use of molecular simulation, a poromechanical model is developed capturing all relevant physics and yielding a quantitative description. In this model, the coupling between sorption and deformation is described by a poromechanics framework. More in detail, an upscaling process from the molecular mechanism is implemented to model the hysteresis through the state change of each element upon deformation. We provide two solutions of the model: a numerical one based on the finite element method and an analytical one based on uniform strain assumption. The results from both solutions agree well with the molecular simulation and experimental results, therefore capturing and describing adequately sorption hysteresis. The developed model illustrates that water forms different structural distributions upon adsorption and desorption. A parametric study shows that sorption hysteresis is influenced by material properties. We find that a softer material with stronger adsorbent-adsorbate interaction tends to exhibit more profound sorption hysteresis. The developed model, which relies on the concepts of sorption-deformation coupling and multiscale modeling from atomistic simulations to domain dependent theory, paves the way for a new direction of modeling sorption hysteresis.
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http://dx.doi.org/10.1021/acs.jpcb.0c04477DOI Listing
October 2020

Grading and prognosis of weight loss before and after treatment with optimal cutoff values in nasopharyngeal carcinoma.

Nutrition 2020 10 14;78:110943. Epub 2020 Jul 14.

Department of Clinical Nutrition, The First Affiliated Hospital of Guangdong Pharmaceutical University, Guangzhou, P.R. China; The First Affiliated Hospital of Clinical Medicine of Guangdong Pharmaceutical University, Guangzhou, P.R. China. Electronic address:

Objectives: Weight loss has been validated as a prognostic predictor of nasopharyngeal carcinoma (NPC); however, no global unitary indicator and criteria exist for the definition of weight loss as a prognostic factor. The aim of this study was to determine the most effective indicator for weight loss, evaluate its effect on the prognosis of NPC, and further propose a cutoff value to identify patients in need of nutritional care.

Methods: This retrospective cohort analysis with a median follow-up of 62.3 mo included 681 newly diagnosed patients with NPC. Principal component analysis was performed to select the best continuous variable including weight loss (kg; value of weight loss [VWL]), percent weight loss (PWL), and body mass index loss (BMIL). Multivariable Cox regression analysis and multiple correspondence analysis were performed to select the best cutoff values by different cutoff methods including the median, receiver operating characteristic curve, and threshold searching.

Results: PWL was the highest contributor to the prognosis of NPC compared with VWL and BMIL. Cutoff values of PWL (6.3 and 12.3%) were confirmed to be more important and were proposed to differentiate patients into low-, medium-, and high-risk NPC groups, with their 5-y progression-free survival (84.5 versus 77.9%, P = 0.046; 77.9 versus 67.3%, P = 0.046). PWL was an independent adverse prognostic factor (P = 0.002) for NPC.

Conclusions: PWL is a promising predictor for NPC, and cutoff values could be validated for nutritional risk grading in patients with NPC. These stratified criteria may help accelerate the extensive application of grading nutritional management in NPC therapy.
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http://dx.doi.org/10.1016/j.nut.2020.110943DOI Listing
October 2020

Reactivity and Lability Modulated by a Valence Electron Moving in and out of 25-Atom Gold Nanoclusters.

Angew Chem Int Ed Engl 2020 Nov 11;59(47):21135-21142. Epub 2020 Sep 11.

School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, China.

The emergence of atomically precise metal nanoclusters with unique electronic structures provides access to currently inaccessible catalytic challenges at the single-electron level. We investigate the catalytic behavior of gold Au (SR) nanoclusters by monitoring an incoming and outgoing free valence electron of Au 6s . Distinct performances are revealed: Au (SR) is generated upon donation of an electron to neutral Au (SR) and this is associated with a loss in reactivity, whereas Au (SR) is generated from dislodgment of an electron from neutral Au (SR) with a loss in stability. The reactivity diversity of the three Au (SR) clusters stems from different affinities with reactants and the extent of intramolecular charge migration during the reactions, which are closely associated with the valence occupancies of the clusters varied by one electron. The stability difference in the three clusters is attributed to their different equilibria, which are established between the AuSR dissociation and polymerization influenced by one electron.
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http://dx.doi.org/10.1002/anie.202009278DOI Listing
November 2020

An Au Cluster Fortified by Four Ferrocenes.

J Phys Chem A 2020 Jul 8;124(29):6061-6067. Epub 2020 Jul 8.

School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, P. R. China.

Atomically precise metal clusters are now in the research spotlight, owing to the precise correlation between the physicochemical properties and their atomic-packing structures at an atomic-level. Herein we synthesized an Au cluster capped by four ferrocene ligands (DPPF), in which the ferrocene not only can direct the precise formation of the Au cluster, but also can solidify the structural pattern of the Au cluster. The Au(DPPF) clusters as heterogeneous catalysts can achieve efficiently catalytic performances for the CO oxidation reaction, mainly due to the resistance to aggregation into large particles under reaction conditions. Our results suggest that the homolytic phosphine dissociation nature and the postdissociation reconstruction effect induced by Fe may enhance the catalytic performances of Au(DPPF).
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http://dx.doi.org/10.1021/acs.jpca.0c03366DOI Listing
July 2020

First Atomic-Scale Insight into Degradation in Lithium Iron Phosphate Cathodes by Transmission Electron Microscopy.

J Phys Chem Lett 2020 Jun 29;11(12):4608-4617. Epub 2020 May 29.

Materials Science and Engineering Program and Texas Materials Institute (TMI), The University of Texas at Austin, Austin, Texas 78712-1591, United States.

The capacity-voltage fade phenomenon in lithium iron phosphate (LiFePO) lithium ion battery cathodes is not understood. We provide its first atomic-scale description, employing advanced transmission electron microscopy combined with electroanalysis and first-principles simulations. Cycling causes near-surface (∼30 nm) amorphization of the Olivine crystal structure, with isolated amorphous regions also being present deeper in the bulk crystal. Within this amorphous shell, some of the Fe is transformed into Fe. Simulations predict that amorphization significantly impedes ion diffusion in LiFePO and even more severely in FePO. The most significant barrier for ion transfer will be in the partially delithiated state due to the presence of FePO, resulting in the inability to extract the remaining Li and the observed capacity fade. The pyrrole coating suppresses the dissolution of Fe and allows for extended retention of the Olivine structure. It also reduces the level of crossover of iron to the metal anode and stabilizes its solid electrolyte interphase, thus also contributing to the half-cell cycling stability.
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http://dx.doi.org/10.1021/acs.jpclett.0c00317DOI Listing
June 2020

Ag Au (PET) Nanocluster: Dimeric Assembly of Au (PET) Enabled by Silver Atoms.

Angew Chem Int Ed Engl 2020 Aug 4;59(33):13941-13946. Epub 2020 Jun 4.

School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, China.

The assembly of atomically precise metal nanoclusters offers exciting opportunities to gain fundamental insights into the hierarchical assembly of nanoparticles. However, it is still challenging to control the assembly of individual nanoclusters at a molecular or atomic level. Herein, we report the dimeric assembly of Au (PET) (PET=2-phenylethanethiol), where two Au (PET) monomers are bridged together by two Ag atoms to form the Ag Au (PET) dimer. The Ag Au (PET) dimer is a unique mesomer, which has not been found in any other chiral metal nanoclusters. Furthermore, the Ag Au (PET) dimer is distinct from the Au (PET) monomer in its optical, electronic, and catalytic properties. This study is expected to provide a feasible strategy to precisely modulate the assembly of metal nanoclusters with controllable structures and properties.
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http://dx.doi.org/10.1002/anie.202005087DOI Listing
August 2020

Elucidation of Bottom-Up Growth of CaCO Involving Prenucleation Clusters from Structure Predictions and Decomposition of Globally Optimized (CaCO) Nanoclusters.

ACS Nano 2020 Apr 13;14(4):4153-4165. Epub 2020 Apr 13.

Department of Chemistry and Biochemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

Low-energy minima structures for (CaCO), ≤ 28, are predicted using bottom-up genetic algorithms in conjunction with density functional theory electronic structure calculations, in comparison with the frozen and relaxed top-down clusters generated by cuts from the calcite, vaterite, and aragonite crystal structures. Similarities in structural motifs for the bottom-up and relaxed top-down are revealed using a fragment recognition technique. Fragment energy decomposition analysis shows that the bottom-up and relaxed top-down clusters belong to two classes of amorphous clusters with distinct intracluster energy distributions, despite their structural similarity. The bottom-up clusters with >20 formula units are surface stabilized with negative surface energy densities. In contrast, the top-down clusters are interior stabilized with positive surface energy densities. We prove that the sign of the surface energy density determines whether the nucleation reaction energy as a function of nuclear size has a maximum or a minimum. The surface-stabilized bottom-up clusters are proposed to be a type of prenucleation cluster at the minimum of the nucleation reaction energy. A mechanism for mineralization of CaCO involving prenucleation clusters and nonclassical growth pathway is proposed on the basis of our theoretical findings, which is consistent with previous titration experiments.
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http://dx.doi.org/10.1021/acsnano.9b08907DOI Listing
April 2020

Unlocking the catalytic activity of an eight-atom gold cluster with a Pd atom.

Nanoscale 2020 Mar 3;12(10):6020-6028. Epub 2020 Mar 3.

School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.

It remains elusive as to how exactly the site-specific atom in a catalyst can induce a chemical reaction mainly due to the observed catalytic performance from an ensemble average of all active atoms in the catalyst. In this work, we have reported the catalytic properties of four metal clusters (namely, AuPd, Au, AuPd and Au) for the oxidation of benzyl alcohol. It was found that the Pd atom in the AuPd cluster is likely to be a key to catalyze the oxidation reaction, in which the Pd atom can provide an active site to adsorb and activate O. Our calculation study suggests that the high catalytic activity of the AuPd cluster is due to the unique ability of AuPd to mediate the electrons and holes of the adsorbates. This work provides a feasible strategy to enable highly efficient chemical processes via precisely doping foreign atoms into catalysts with atomic precision.
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http://dx.doi.org/10.1039/c9nr10198eDOI Listing
March 2020

Structural Relaxation Enabled by Internal Vacancy Available in a 24-Atom Gold Cluster Reinforces Catalytic Reactivity.

J Am Chem Soc 2020 Mar 24;142(9):4141-4153. Epub 2020 Feb 24.

School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.

Unveiling the mystery of the contribution of nonsurface or noninterface sites in a catalyst to its catalytic performance remains a great challenge because of the difficulty in capturing precisely structural information (surface plus inner) encoded in the catalyst. This work attempts to elucidate the critical role of the internal vacancy in an atomically precise 24-atom gold cluster in regulating the catalytic performance on the hydrogenation reaction of CO. The experiment results show that the Au cluster with internal vacancy can mitigate sintering and exhibit high catalytic activity under relatively harsh reaction conditions, in contrast to the structurally similar Au cluster without internal vacancy. Our computational study suggests that the internal vacancy in Au provides the cluster with much more structural flexibility, which may be crucial to resisting the aggregation of the cluster and further postponing the deactivation. The hydrogenation and coupling stages of the reaction intermediates are proposed to explain the potential reaction pathway of CO with H on the Au catalyst with internal vacancy.
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http://dx.doi.org/10.1021/jacs.9b07761DOI Listing
March 2020

Prediction of Structures and Atomization Energies of Coinage Metals, (M), < 20: Extrapolation of Normalized Clustering Energies to Predict the Cohesive Energy.

J Phys Chem A 2020 Mar 20;124(9):1775-1786. Epub 2020 Feb 20.

Department of Chemistry and Biochemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

The geometries of the group 11 coinage metals ( = 2-20) were optimized to determine the lowest energy isomers for each cluster size, singlets for even numbers and doublets for odd numbers. For copper and silver, 2-D (planar) geometries were favored up to = 6. For gold, 2D (planar) geometries were favored up to = 13. Normalized clustering energies were plotted as a function of cluster size (, for = 4-20) with various DFT functionals and the CCSD(T)-F12b method and were extrapolated to predict the bulk cohesive energy. In the case of copper and silver, there is excellent agreement between the cohesive energies predicted at the CCSD(T)-F12b level of theory and the experimental values. For gold, the CCSD(T)-F12b values needed to be corrected for spin-orbit relativistic effects to obtain good agreement with experiment. Electronic properties including the HOMO-LUMO gaps for the even clusters and the spin densities for the odd clusters were calculated. The lowest gap is predicted to occur for = 16 where the HOMO and LUMO are very similar in shape.
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http://dx.doi.org/10.1021/acs.jpca.9b11801DOI Listing
March 2020

Robust Zero Energy Modes on Superconducting Bismuth Islands Deposited on Fe(Te,Se).

Nano Lett 2020 May 21;20(5):2965-2972. Epub 2020 Apr 21.

National Laboratory of Solid State Microstructures and Department of Physics, Center for Superconducting Physics and Materials, Collaborative Innovation Center for Advanced Microstructures, Nanjing University, Nanjing 210093, China.

Topological superconductivity is one of the frontier research directions in condensed matter physics. One of the unique elementary excitations in topological superconducting state is the Majorana Fermion (mode) which is its own antiparticle and obeys the non-Abelian statistics and is thus useful for constructing the fault-tolerant quantum computation. The evidence for Majorana Fermions (mode) in condensed matter is now quickly accumulated. We deposit Bi islands on the iron-based superconductors Fe(Te,Se) and find the easily achievable zero energy modes on the tunneling spectra on some Bi islands. The zero energy mode is robust and appears everywhere on the island. Temperature and magnetic field dependence of the zero energy mode are also investigated. We attribute these zero energy modes to the Majorana modes due to the proximity effect-induced topological superconductivity on the Bi islands with strong spin-orbit coupling effect.
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http://dx.doi.org/10.1021/acs.nanolett.9b04639DOI Listing
May 2020

Soft Rod-Climbing Robot Inspired by Winding Locomotion of Snake.

Soft Robot 2020 Aug 24;7(4):500-511. Epub 2020 Jan 24.

School of Manufacturing Science and Engineering, Key Laboratory of Testing Technology for Manufacturing Process, Ministry of Education, Southwest University of Science and Technology, Mianyang, China.

Soft climbing robots have attracted much attention of researchers for their potential applications on the wall or inside the tube. However, making a soft robot climb on the outer surface of a rod or tube by agile and efficient motion has long been a challenge. Inspired by the winding climbing locomotion of arboreal snakes, a tethered pneumatic-actuated winding-styled soft rod-climbing robot that consists of two winding actuators and a telescopic actuator is proposed in this work. Based on constant curvature assumption, we develop a theoretical model to analyze the linear and bending motion of the actuators. We demonstrate that our robot can perform climbing locomotion similar to snakes, including turning around a corner along a rod, climbing a vertical rod with a maximum speed of 30.85 mm/s (0.193 body length/s), and carrying a larger payload (weight, 500 g, more than 25 times its self-weight) than existing soft climbing robots do on a vertical surface. In addition, the experimental tests exhibit the potential applications of the robot in special environments such as high-voltage cables, nuclear power plants, and underwater sites.
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http://dx.doi.org/10.1089/soro.2019.0070DOI Listing
August 2020

Up-regulation of hepatic fatty acid transporters and inhibition/down-regulation of hepatic OCTN2 contribute to olanzapine-induced liver steatosis.

Toxicol Lett 2019 Nov 19;316:183-193. Epub 2019 Aug 19.

Institute of Pharmaceutical Analysis and Drug Metabolism, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China. Electronic address:

Olanzapine, a representative of antipsychotics, is a first-line drug for treatment of schizophrenia. However, olanzapine-induced liver steatosis limits its clinical utilization. This study is to explore the mechanism of liver steatosis induced by olanzapine based on the regulation of transporters involved in uptake and oxidation of fatty acids. Our results revealed that 12-week oral administration of olanzapine increased hepatic triglyceride(TG), caused liver steatosis. Our further studies showed that the expression of fatty acid transporter 2(FATP2) and fatty acid binding protein 1(FABP1) were up-regulated in liver of female mice after 12-week olanzapine exposure, as well as in primary mouse hepatocytes treated with olanzapine. Olanzapine treatment also reduced hepatic β-hydroxybutyrate level (indicator of fatty acid β-oxidation), meanwhile, the L-carnitine (L-Car) concentration in liver of olanzapine group was significantly lower than that in control group. Further study demonstrated that both mRNA and protein expression of hepatic OCTN2 (carnitine/organic cation transporter 2) were obviously down-regulated in male mice after 12-week olanzapine treatment. Also, olanzapine markedly inhibited L-Car uptake in MDCK-hOCTN2 cells (1.06 μM of IC), HepG2 cells and primary mouse hepatocytes. Supplementation of L-Car attenuated hepatic TG rise and improved simple steatosis in olanzapine treatment mice. Taken together, up-regulation of FATP2/FABP1 and down-regulation/inhibition of hepatic OCTN2 probably contribute to olanzapine-induced liver steatosis. Supplementation of L-Car is a promising strategy to attenuate olanzapine-induced simple steatosis.
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http://dx.doi.org/10.1016/j.toxlet.2019.08.013DOI Listing
November 2019

One-core-atom loss in a gold nanocluster promotes hydroamination reaction of alkynes.

Nanoscale 2019 Aug 15;11(29):13767-13772. Epub 2019 Jul 15.

School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.

It has been well-established that surface atoms play a vital role in catalysis; however, it is still unclear whether the catalytic performance can be tuned by a core atom away from the surface. The investigation into this issue is complicated, as it is challenging to abstract a core atom from a conventional catalyst. The successful synthesis of atomically precise Au and Au nanoclusters, where a core atom can be extracted from Au to form Au, provides a new opportunity for unravelling the catalytic properties of a single core-atom. Herein, a distinction has been made between the catalytic activities of Au and Au in that the Au nanocluster exhibits superior activity in the intramolecular hydroamination of alkynes when compared to the Au nanocluster.
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http://dx.doi.org/10.1039/c9nr04219aDOI Listing
August 2019
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