Parkinson’s disease is a common neurodegenerative disease with movement disorders associated with the intracytoplasmic deposition of aggregate proteins such asα-synuclein in neurons.As one of the major intracellular...Parkinson’s disease is a common neurodegenerative disease with movement disorders associated with the intracytoplasmic deposition of aggregate proteins such asα-synuclein in neurons.As one of the major intracellular degradation pathways,the autophagy-lysosome pathway plays an important role in eliminating these proteins.Accumulating evidence has shown that upregulation of the autophagy-lysosome pathway may contribute to the clearance ofα-synuclein aggregates and protect against degeneration of dopaminergic neurons in Parkinson’s disease.Moreover,multiple genes associated with the pathogenesis of Parkinson’s disease are intimately linked to alterations in the autophagy-lysosome pathway.Thus,this pathway appears to be a promising therapeutic target for treatment of Parkinson’s disease.In this review,we briefly introduce the machinery of autophagy.Then,we provide a description of the effects of Parkinson’s disease–related genes on the autophagy-lysosome pathway.Finally,we highlight the potential chemical and genetic therapeutic strategies targeting the autophagy–lysosome pathway and their applications in Parkinson’s disease.展开更多
This study examines the evolving use of synthetic chemicals in intensive agriculture over the past decade.It highlights the negative impacts of chemical inputs on soil health and ecosystem integrity and recommends kno...This study examines the evolving use of synthetic chemicals in intensive agriculture over the past decade.It highlights the negative impacts of chemical inputs on soil health and ecosystem integrity and recommends knowledge-sharing platforms,soil protection laws,and collaborative efforts between regulatory agencies and agricultural experts.The study emphasizes the need for a balanced approach that includes natural methods alongside synthetic chemicals,particularly herbicides.Ten years ago,farmers primarily used urea,DAP,and potassium for nutrients.However,increased awareness,market forces,and government subsidies have led to a significant rise in herbicide use as a cost-effective weed management strategy.Over the past decade,synthetic fertilizer use for cotton cultivation has increased by 80%,leading to deteriorating soil quality.Paddy cultivation has decreased by 23%,while cotton cultivation has increased by 20.4%due to higher economic incentives.Currently,89.1%of farmers use herbicides,compared to 97.2%who did not a decade ago.Insecticide use has also surged,with 97.8%of farmers applying 1.5 liters or more per acre.The excessive use of chemicals threatens soil fertility and disrupts the ecosystem’s balance.This article explores the reasons behind the adoption of chemical-intensive farming practices and offers insights into farmers’decision-making processes.The careful use of synthetic chemicals is essential to safeguard soil health and maintain ecological balance.展开更多
Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited ...Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited research on molecular sequence diffusion models.The International Union of Pure and Applied Chemistry(IUPAC)names are more akin to chemical natural language than the simplified molecular input line entry system(SMILES)for organic compounds.In this work,we apply an IUPAC-guided conditional diffusion model to facilitate molecular editing from chemical natural language to chemical language(SMILES)and explore whether the pre-trained generative performance of diffusion models can be transferred to chemical natural language.We propose DiffIUPAC,a controllable molecular editing diffusion model that converts IUPAC names to SMILES strings.Evaluation results demonstrate that our model out-performs existing methods and successfully captures the semantic rules of both chemical languages.Chemical space and scaffold analysis show that the model can generate similar compounds with diverse scaffolds within the specified constraints.Additionally,to illustrate the model’s applicability in drug design,we conducted case studies in functional group editing,analogue design and linker design.展开更多
Solid-state electrolytes(SSEs),as the core component within the next generation of key energy storage technologies-solid-state lithium batteries(SSLBs)-are significantly leading the development of future energy storag...Solid-state electrolytes(SSEs),as the core component within the next generation of key energy storage technologies-solid-state lithium batteries(SSLBs)-are significantly leading the development of future energy storage systems.Among the numerous types of SSEs,inorganic oxide garnet-structured superionic conductors Li7La3Zr2O12(LLZO)crystallized with the cubic Iaˉ3d space group have received considerable attention owing to their highly advantageous intrinsic properties encompassing reasonable lithium-ion conductivity,wide electrochemical voltage window,high shear modulus,and excellent chemical stability with electrodes.However,no SSEs possess all the properties necessary for SSLBs,thus both the ionic conductivity at room temperature and stability in ambient air regarding cubic garnet-based electrolytes are still subject to further improvement.Hence,this review comprehensively covers the nine key structural factors affecting the ion conductivity of garnet-based electrolytes comprising Li concentration,Li vacancy concentration,Li carrier concentration and mobility,Li occupancy at available sites,lattice constant,triangle bottleneck size,oxygen vacancy defects,and Li-O bonding interactions.Furthermore,the general illustration of structures and fundamental features being crucial to chemical stability is examined,including Li concentration,Li-site occupation behavior,and Li-O bonding interactions.Insights into the composition-structure-property relations among cubic garnet-based oxide ionic conductors from the perspective of their crystal structures,revealing the potential compatibility conflicts between ionic transportation and chemical stability resulting from Li-O bonding interactions.We believe that this review will lay the foundation for future reasonable structural design of oxide-based or even other types of superionic conductors,thus assisting in promoting the rapid development of alternative green and sustainable technologies.展开更多
Oxygen release and electrolyte decomposition under high voltage endlessly exacerbate interfacial ramifications and structu ral degradation of high energy-density Li-rich layered oxide(LLO),leading to voltage and capac...Oxygen release and electrolyte decomposition under high voltage endlessly exacerbate interfacial ramifications and structu ral degradation of high energy-density Li-rich layered oxide(LLO),leading to voltage and capacity fading.Herein,the dual-strategy of Cr,B complex coating and local gradient doping is simultaneously achieved on LLO surface by a one-step wet chemical reaction at room temperature.Density functional theory(DFT)calculations prove that stable B-O and Cr-O bonds through the local gradient doping can significantly reduce the high-energy O 2p states of interfacial lattice O,which is also effective for the near-surface lattice O,thus greatly stabilizing the LLO surface,Besides,differential electrochemical mass spectrometry(DEMS)indicates that the Cr_(x)B complex coating can adequately inhibit oxygen release and prevents the migration or dissolution of transition metal ions,including allowing speedy Li^(+)migration,The voltage and capacity fading of the modified cathode(LLO-C_(r)B)are adequately suppressed,which are benefited from the uniformly dense cathode electrolyte interface(CEI)composed of balanced organic/inorganic composition.Therefore,the specific capacity of LLO-CrB after 200 cycles at 1C is 209.3 mA h g^(-1)(with a retention rate of 95.1%).This dual-strategy through a one-step wet chemical reaction is expected to be applied in the design and development of other anionic redox cathode materials.展开更多
Ubiquitous contamination of the soil environment with volatile organic compounds(VOCs)has raised considerable concerns.However,there is still limited comprehensive surveying of soil VOCs on a national scale.Herein,65 ...Ubiquitous contamination of the soil environment with volatile organic compounds(VOCs)has raised considerable concerns.However,there is still limited comprehensive surveying of soil VOCs on a national scale.Herein,65 species of VOCswere simultaneously determined in surface soil samples collected from 63 chemical industrial parks(CIPs)across China.The results showed that the total VOC concentrations ranged from 7.15 to 1842 ng/g with a mean concentration of 326 ng/g(median:179 ng/g).Benzene homologs and halogenated hydrocarbons were identified as the dominant contaminant groups.Positive correlations between many VOC species indicated that these compounds probably originated from similar sources.Spatially,the hotspots of VOC pollution were located in eastern and southern China.Soils with higher clay content and a higher fraction of total organic carbon(TOC)content were significantly associated with higher soil VOC concentrations.Precipitation reduces the levels of highly water-soluble substances in surface soils.Both positive matrix factorization(PMF)and principal component analysis-multiple linear regression(PCA-MLR)identified a high proportion of industrial sources(PMF:59.2%and PCA-MLR:66.5%)and traffic emission sources(PMF:32.3%and PCA-MLR:33.5%).PMF,which had a higher R^(2) value(0.7892)than PCA-MLR(0.7683),was the preferred model for quantitative source analysis of soil VOCs.The health risk assessment indicated that the non-carcinogenic and carcinogenic risks of VOCs were at acceptable levels.Overall,this study provides valuable data on the occurrence of VOCs in soil from Chinese CIPs,which is essential for a comprehensive understanding of their environmental behavior.展开更多
Hanyu Xu 1,Xuedan Song 1,*,Qing Zhang 1,Chang Yu 1,Jieshan Qiu 1,2,*1 Liaoning Key Lab for Energy Materials and Chemical Engineering,State Key Laboratory of Fine Chemicals,School of Chemical Engineering,Dalian Univers...Hanyu Xu 1,Xuedan Song 1,*,Qing Zhang 1,Chang Yu 1,Jieshan Qiu 1,2,*1 Liaoning Key Lab for Energy Materials and Chemical Engineering,State Key Laboratory of Fine Chemicals,School of Chemical Engineering,Dalian University of Technology,Dalian 116024,Liaoning Province,China.展开更多
Peng et al.in[Phys.Rev.Research,2020,2(3):033089,11 pp.]formulated one-way fluxes for a general chemical reaction far from equilibrium,with arbitrary complex mechanisms,multiple intermediates,and internal kinetic cycl...Peng et al.in[Phys.Rev.Research,2020,2(3):033089,11 pp.]formulated one-way fluxes for a general chemical reaction far from equilibrium,with arbitrary complex mechanisms,multiple intermediates,and internal kinetic cycles.They defined the limit of the ratio of mesoscopic one-way fluxes and the volume of the tank reactor when the volume tends to infinity as macroscopic one-way fluxes,but a rigorous proof of existence of the limit is still awaiting.In this article,we fill this gap under a mild hypothesis:the Markov chain associated with the chemical master equation has finite states and any two columns in the stoichiometric matrices are not identical.In fact,an explicit expression of the limit is obtained.展开更多
Objective: We describe patients with MCS, the evolution of the Quick Environmental Exposure and Sensitivity Inventory (QEESI) score with a special focus on people whose fillings were removed. Methods: We have conducte...Objective: We describe patients with MCS, the evolution of the Quick Environmental Exposure and Sensitivity Inventory (QEESI) score with a special focus on people whose fillings were removed. Methods: We have conducted a retrospective longitudinal cohort study in patients diagnosed with MCS and attended in the outpatient Internal Medicine department of the University Hospital of San Juan de Alicante, from January 1, 2008 to January 1, 2021. Sociodemographic, clinical, QEESI and treatment-related variables were collected. We performed descriptive and inferential analyses. Mixed linear models were used to analyze the QEESI. Calculations were carried out with an α error of 5%. Results: Thirty-three patients were included (72.7% women, mean age 56.2). MCS was mainly triggered by mercury (N = 20) and food intolerance (N = 22). The mean interval from symptoms onset was 120 months (SD 81.6). 114 QEESIs were analyzed: 82 (N = 17 without amalgams) and 32 (N = 16 with amalgams). In patients without amalgams, severity scores increased across all subscales except the masking index (vs. with amalgams). Mean scores for the group without amalgams (vs. with amalgams) were: chemical intolerance, 62.8 points (vs. 63.4 and 46.7);other intolerances, 52.7 points (vs. 62.8 and 50.3);symptom severity, 63.2 (vs. 76.7 and 63.3);masking index, 3.9 (vs. 3.2 and 2.8);and life impacts, 63.1 (vs. 58.4 and 49.8). Conclusion: The profile of patient with MCS is a middle-aged woman who is a frequent user of healthcare services, presents a long diagnostic delay and has borne a great personal, work and socioeconomic impact. The QEESI is useful for the clinical follow-up of patients, including the optimal treatment response in the case of amalgams. Clinical Significance: People affected by Multiple Chemical Sensitivity deserve the attention, understanding and help of health professionals and family members, to face an invisible illness for those who do not suffer from it. Support is needed and doctors must raise awareness, and make an effort to understand and address this pathology. We suggest that protocolized amalgam extraction in accredited and prepared centers can reduce symptoms and improve quality of life, generating clinical, personal, family, occupational, social and occupational benefits.展开更多
The journal Chemical Research in Chinese Universities is a comprehensive academic journal in the field of chemistry,published bimonthly since 1984.The journal publishes research articles,letters/communications and rev...The journal Chemical Research in Chinese Universities is a comprehensive academic journal in the field of chemistry,published bimonthly since 1984.The journal publishes research articles,letters/communications and reviews written by faculty members,researchers and postgraduates in universities,colleges and research institutes all over China and overseas.It reports the latest and the most creative results of important fundamental research in all aspects of chemistry and of developments with significant consequences across sub-disciplines.This journal is sponsored by Jilin University and mandated by the Ministry of Education of P.R.China.展开更多
The journal Chemical Research in Chinese Universities is a comprehensive academic journal in the field of chemistry,published bimonthly since 1984.The journal publishes research articles,letters/communications and rev...The journal Chemical Research in Chinese Universities is a comprehensive academic journal in the field of chemistry,published bimonthly since 1984.The journal publishes research articles,letters/communications and reviews written by faculty members,researchers and postgraduates in universities,colleges and research institutes all over China and overseas.It reports the latest and the most creative results of important fundamental research in all aspects of chemistry and of developments with significant consequences across sub-disciplines.This journal is sponsored by Jilin University and mandated by the Ministry of Education of P.R.China.展开更多
This paper, an addendum to “Dialectical Thermodynamics’ solution to the conceptual imbroglio that is the reversible path”, this journal, 10, 775-799, was written in response to the requests of several readers to pr...This paper, an addendum to “Dialectical Thermodynamics’ solution to the conceptual imbroglio that is the reversible path”, this journal, 10, 775-799, was written in response to the requests of several readers to provide further evidence of the said “imbroglio”. The evidence here presented relates to the incompatibility existing between the total-entropy and the Gibbs energy prescriptions for the reversible path. The previously published proof of the negentropic nature of the transformation of heat into work is here included to validate out conclusions about the Gibbs energy perspective.展开更多
Formic and acetic acids are the most abundant gaseous organic acids and play the key role in the atmospheric chemistry.In iodine-adduct chemical ionizationmass spectrometry(CIMS),the low utilization efficiency of meth...Formic and acetic acids are the most abundant gaseous organic acids and play the key role in the atmospheric chemistry.In iodine-adduct chemical ionizationmass spectrometry(CIMS),the low utilization efficiency of methyl iodide and humidity interference are two major issues of the vacuum ultraviolet(VUV)lamp initiated CIMS for on-line gaseous formic and acetic acids analysis.In this work,we present a new CIMS based on VUV lamp,and the ion-molecular reactor is separated into photoionization and chemical ionization zones by a reducer electrode.Acetone was added to the photoionization zone,and the VUV photoionization acetone provided low-energy electrons for methyl iodide to generate I−,and the addition of acetone reduced the amount of methyl iodide by 2/3.In the chemical ionization zone,a headspace vial containing ultrapure water was added for humidity calibration,and the vial changes the sensitivity as a function of humidity from ambiguity to well linear correlation(R2>0.95).With humidity calibration,the CIMS can quantitatively measure formic and acetic acids in the humidity range of 0%-88%RH.In this mode,limits of detection of 10 and 50 pptv are obtained for formic and acetic acids,respectively.And the relative standard deviation(RSD)of quantitation stability for 6 days were less than 10.5%.This CIMS was successfully used to determine the formic and acetic acids in the underground parking and ambient environment of the Shandong University campus(Qingdao,China).In addition,we developed a simple model based formic acid concentration to assess vehicular emissions.展开更多
[Objectives]To elucidate the impact of different drying temperatures on the biochemical profile of tobacco(Nicotiana tabacum L.)leaves,the chemical constituents and ultrastructure of Yunyan 87 leaves subjected to diff...[Objectives]To elucidate the impact of different drying temperatures on the biochemical profile of tobacco(Nicotiana tabacum L.)leaves,the chemical constituents and ultrastructure of Yunyan 87 leaves subjected to different curing temperature settings.[Methods]Near-infrared spectroscopy techniques were utilized to analyze tobacco leaf samples,comparing the changes in chemical constituents at different curing temperatures.[Results]The CK treatment resulted in lower concentrations of nicotine,total nitrogen,chlorine,potassium,and starch,while simultaneously enhancing the levels of total sugar,reducing sugar,and protein.In comparison to the T treatment,the CK treatment appropriately altered the cell structure,reducing the content of cell wall substances.[Conclusions]These findings suggest that low-temperature curing at 44℃during the color-fixing stage is beneficial for improving the quality of tobacco leaves.展开更多
Hydrothermal liquefaction technology is an effective method for the resource utilization and energy conversion of biomass under the dual-carbon context,facilitating the conversion of biomass into liquid fuels and high...Hydrothermal liquefaction technology is an effective method for the resource utilization and energy conversion of biomass under the dual-carbon context,facilitating the conversion of biomass into liquid fuels and high-value chemicals.This paper reviews the latest advancements in the production of liquid fuels and chemicals from biomass hydrothermal liquefaction.It briefly introduces the effects of different types of biomass,such as organic waste,lignocellulosic materials,and algae,on the conversion efficiency and product yield during hydrothermal liquefaction.The specific mechanisms of solvent and catalyst systems in the hydrothermal liquefaction process are analyzed in detail.Compared to water and organic solvents,the biphasic solvent system yields higher concentrations of furan platform compounds,and the addition of an appropriate amount of NaCl to the solvent significantly enhances product yield.Homogeneous catalysts exhibit advantages in reaction rate and selectivity but are limited by high costs and difficulties in separation and recovery.In contrast,heterogeneous catalysts possess good separability and regeneration capabilities and can operate under high-temperature conditions,but their mass transfer efficiency and deactivation issues may affect catalytic performance.The direct hydrothermal catalytic conversion of biomass is also discussed for the efficient production of chemicals and fuels such as hexanol,ethylene glycol,lactic acid,and C5/C6 liquid alkanes.Finally,the advantages and current challenges of producing liquid fuels and chemicals from biomass hydrothermal liquefaction are thoroughly analyzed,along with potential future research directions.展开更多
Poly(L-lactide)(PLLA)is one of the best candidates as a bio-based plastic material for circular economy because of its biodegradability sustainability,recyclability,and good thermal and mechanical properties.The indus...Poly(L-lactide)(PLLA)is one of the best candidates as a bio-based plastic material for circular economy because of its biodegradability sustainability,recyclability,and good thermal and mechanical properties.The industrial production of PLLA is mainly from tin(II)_(2)-ethylhexanoate[Sn(Oct)_(2)]-catalyzed ring-opening polymerization(ROP)of L-LA in melt and bulk conditions at high temperatures(150-200℃).Despite the huge efforts devoted to the development of organometallics with low toxicity and many highly active catalysts under mild laboratory conditions,very few candidates can compete with Sn(Oct)_(2) under industrially relevant conditions.Herein,we report novel zinc complexes bearing phenylimino-pyridine-phenolate ligands as efficient catalysts for L-LA polymerization under both mild and industrially relevant conditions,with a turnover frequency as high as 6200 h^(-1).The best performing catalyst competed well with Sn(Oct)_(2) under industrial conditions and afforded colorless and semicrystalline PLLA.In addition,preliminary depolymerization experiments suggested that the new catalysts can also be used for the chemical recycling of commercial PLLA directly to L-LA with high selectivity under bulk and melt conditions.展开更多
Spin-orbit coupling(SOC)plays a vital role in determining the ground state and forming novel electronic states of matter where heavy elements are involved.Here,the prototypical perovskite iridate oxide SrIrO_(3)is inv...Spin-orbit coupling(SOC)plays a vital role in determining the ground state and forming novel electronic states of matter where heavy elements are involved.Here,the prototypical perovskite iridate oxide SrIrO_(3)is investigated to gain more insights into the SOC effect in the modification of electronic structure and corresponding magnetic and electrical properties.The high pressure metastable orthorhombic SrIrO_(3)is successfully stabilized by physical and chemical pressures,in which the chemical pressure is induced by Ru doping in Ir site and Mg substitution of Sr position.Detailed structural,magnetic,electrical characterizations and density functional theory(DFT)calculations reveal that the substitution of Ru for Ir renders an enhanced metallic characteristic,while the introduction of Mg into Sr site results in an insulating state with 10.1%negative magnetoresistance at 10 K under 7 T.Theoretical calculations indicate that Ru doping can weaken the SOC effect,leading to the decrease of orbital energy difference between J_(1/2)and J_(3/2),which is favorable for electron transport.On the contrary,Mg doping can enhance the SOC effect,inducing a metal-insulator-transition(MIT).The electronic phase transition is further revealed by DFT calculations,confirming that the strong SOC and electron-electron interactions can lead to the emergence of insulating state.These findings underline the intricate correlations between lattice degrees of freedom and SOC in determining the ground state,which effectively stimulate the physical pressure between like structures by chemical compression.展开更多
The plant species Gallesia integrifolia,known in Brazil as Pau D’alho or Guararema,has great relevance in ethnopharmacology and is popularly used in the treatment of various health conditions,such as flu,cough,worms,...The plant species Gallesia integrifolia,known in Brazil as Pau D’alho or Guararema,has great relevance in ethnopharmacology and is popularly used in the treatment of various health conditions,such as flu,cough,worms,ulcers and bacterial infections.Furthermore,several studies confirm its effectiveness in combating microorganisms of great clinical and economic importance,such as Aspergillus sp.,Penicillium sp.,Trichoderma viride and Candida albicans.However,there is still a lack of comprehensive phytochemical studies on this plant,which limits the understanding of its mechanisms of action and pharmacological potential.Therefore,this review was conducted through a narrative synthesis of the literature,gathering and analyzing available studies on the chemical composition and biological effects of G.integrifolia.The main findings indicate that the plant has antimicrobial activity and significant therapeutic potential,being effective against several pathogens of medical and economic relevance.Furthermore,the reviewed literature suggests that its bioactive compounds may have promising applications in the pharmaceutical and medical fields.The relevance of this study lies in expanding knowledge about the properties of G.integrifolia,highlighting its possible therapeutic applications and the need for further research to elucidate its mechanisms of action.The results reinforce the importance of more detailed phytochemical investigations to validate and expand the medicinal use of this species.展开更多
Scutellaria baicalensis(S.baicalensis)is a heat-clearing and moisture-drying medicine,which is used to treat diseases such as warm fever,upper respiratory tract infection,lung heat cough,moist heat jaundice,pneumonia,...Scutellaria baicalensis(S.baicalensis)is a heat-clearing and moisture-drying medicine,which is used to treat diseases such as warm fever,upper respiratory tract infection,lung heat cough,moist heat jaundice,pneumonia,dysentery,hemoptysis,red eyes,restless fetus,hypertension,abscess,swelling and boils.In recent years,with the in-depth study of its chemical composition and pharmacological activity,it was found that the clinical antibacterial activity of S.baicalensis was significant,and it did not produce drug resistance.The chemical constituents and pharmacological effects of S.baicalensis were reviewed in this paper.This review can provide reference for further development and utilization of medicinal value of S.baicalensis.展开更多
基金supported by the National Natural Science Foundation of China,No.82101340(to FJ).
文摘Parkinson’s disease is a common neurodegenerative disease with movement disorders associated with the intracytoplasmic deposition of aggregate proteins such asα-synuclein in neurons.As one of the major intracellular degradation pathways,the autophagy-lysosome pathway plays an important role in eliminating these proteins.Accumulating evidence has shown that upregulation of the autophagy-lysosome pathway may contribute to the clearance ofα-synuclein aggregates and protect against degeneration of dopaminergic neurons in Parkinson’s disease.Moreover,multiple genes associated with the pathogenesis of Parkinson’s disease are intimately linked to alterations in the autophagy-lysosome pathway.Thus,this pathway appears to be a promising therapeutic target for treatment of Parkinson’s disease.In this review,we briefly introduce the machinery of autophagy.Then,we provide a description of the effects of Parkinson’s disease–related genes on the autophagy-lysosome pathway.Finally,we highlight the potential chemical and genetic therapeutic strategies targeting the autophagy–lysosome pathway and their applications in Parkinson’s disease.
文摘This study examines the evolving use of synthetic chemicals in intensive agriculture over the past decade.It highlights the negative impacts of chemical inputs on soil health and ecosystem integrity and recommends knowledge-sharing platforms,soil protection laws,and collaborative efforts between regulatory agencies and agricultural experts.The study emphasizes the need for a balanced approach that includes natural methods alongside synthetic chemicals,particularly herbicides.Ten years ago,farmers primarily used urea,DAP,and potassium for nutrients.However,increased awareness,market forces,and government subsidies have led to a significant rise in herbicide use as a cost-effective weed management strategy.Over the past decade,synthetic fertilizer use for cotton cultivation has increased by 80%,leading to deteriorating soil quality.Paddy cultivation has decreased by 23%,while cotton cultivation has increased by 20.4%due to higher economic incentives.Currently,89.1%of farmers use herbicides,compared to 97.2%who did not a decade ago.Insecticide use has also surged,with 97.8%of farmers applying 1.5 liters or more per acre.The excessive use of chemicals threatens soil fertility and disrupts the ecosystem’s balance.This article explores the reasons behind the adoption of chemical-intensive farming practices and offers insights into farmers’decision-making processes.The careful use of synthetic chemicals is essential to safeguard soil health and maintain ecological balance.
基金supported by the Yonsei University graduate school Department of Integrative Biotechnology.
文摘Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited research on molecular sequence diffusion models.The International Union of Pure and Applied Chemistry(IUPAC)names are more akin to chemical natural language than the simplified molecular input line entry system(SMILES)for organic compounds.In this work,we apply an IUPAC-guided conditional diffusion model to facilitate molecular editing from chemical natural language to chemical language(SMILES)and explore whether the pre-trained generative performance of diffusion models can be transferred to chemical natural language.We propose DiffIUPAC,a controllable molecular editing diffusion model that converts IUPAC names to SMILES strings.Evaluation results demonstrate that our model out-performs existing methods and successfully captures the semantic rules of both chemical languages.Chemical space and scaffold analysis show that the model can generate similar compounds with diverse scaffolds within the specified constraints.Additionally,to illustrate the model’s applicability in drug design,we conducted case studies in functional group editing,analogue design and linker design.
基金supported by the National Natural Science Foundation of China(Nos.22171102 and 22090044)the National Key R&D Program of China(Nos.2021YFF0500502 and 2023YFA1506304)+2 种基金the Jilin Province Science and Technology Development Plan(No.20230101024JC)the"Medicine+X"crossinnovation team of Bethune Medical Department of Jilin University"Leading the Charge with Open Competition"construction project(No.2022JBGS04)the Jilin University Graduate Training Office(Nos.2021JGZ08 and 2022YJSJIP20).
文摘Solid-state electrolytes(SSEs),as the core component within the next generation of key energy storage technologies-solid-state lithium batteries(SSLBs)-are significantly leading the development of future energy storage systems.Among the numerous types of SSEs,inorganic oxide garnet-structured superionic conductors Li7La3Zr2O12(LLZO)crystallized with the cubic Iaˉ3d space group have received considerable attention owing to their highly advantageous intrinsic properties encompassing reasonable lithium-ion conductivity,wide electrochemical voltage window,high shear modulus,and excellent chemical stability with electrodes.However,no SSEs possess all the properties necessary for SSLBs,thus both the ionic conductivity at room temperature and stability in ambient air regarding cubic garnet-based electrolytes are still subject to further improvement.Hence,this review comprehensively covers the nine key structural factors affecting the ion conductivity of garnet-based electrolytes comprising Li concentration,Li vacancy concentration,Li carrier concentration and mobility,Li occupancy at available sites,lattice constant,triangle bottleneck size,oxygen vacancy defects,and Li-O bonding interactions.Furthermore,the general illustration of structures and fundamental features being crucial to chemical stability is examined,including Li concentration,Li-site occupation behavior,and Li-O bonding interactions.Insights into the composition-structure-property relations among cubic garnet-based oxide ionic conductors from the perspective of their crystal structures,revealing the potential compatibility conflicts between ionic transportation and chemical stability resulting from Li-O bonding interactions.We believe that this review will lay the foundation for future reasonable structural design of oxide-based or even other types of superionic conductors,thus assisting in promoting the rapid development of alternative green and sustainable technologies.
基金financially supported by the National Natural Science Foundation of China(No.12304077)the Natural Science Foundation of Science and Technology Department of Sichuan Province(No.23NSFSC6224)+3 种基金Sichuan Science and Technology Program(No.2024NSFSC0989)the Key Laboratory of Computational Physics of Sichuan Province(No.YBUJSWL-YB-2022-03)the Material Corrosion and Protection Key Laboratory of Sichuan Province(No.2023CL14 and No.2023CL01)the National Innovation Practice Project(No.202411079005S).
文摘Oxygen release and electrolyte decomposition under high voltage endlessly exacerbate interfacial ramifications and structu ral degradation of high energy-density Li-rich layered oxide(LLO),leading to voltage and capacity fading.Herein,the dual-strategy of Cr,B complex coating and local gradient doping is simultaneously achieved on LLO surface by a one-step wet chemical reaction at room temperature.Density functional theory(DFT)calculations prove that stable B-O and Cr-O bonds through the local gradient doping can significantly reduce the high-energy O 2p states of interfacial lattice O,which is also effective for the near-surface lattice O,thus greatly stabilizing the LLO surface,Besides,differential electrochemical mass spectrometry(DEMS)indicates that the Cr_(x)B complex coating can adequately inhibit oxygen release and prevents the migration or dissolution of transition metal ions,including allowing speedy Li^(+)migration,The voltage and capacity fading of the modified cathode(LLO-C_(r)B)are adequately suppressed,which are benefited from the uniformly dense cathode electrolyte interface(CEI)composed of balanced organic/inorganic composition.Therefore,the specific capacity of LLO-CrB after 200 cycles at 1C is 209.3 mA h g^(-1)(with a retention rate of 95.1%).This dual-strategy through a one-step wet chemical reaction is expected to be applied in the design and development of other anionic redox cathode materials.
基金supported by the Medical and Health Projects in Zhejiang Province(No.2022PY049)the Basic Scientific Research Project of Hangzhou Medical College(No.YS2021006)Key Discipline of Zhejiang Province in Public Health and Preventive Medicine(First Class,Category A),Hangzhou Medical College.
文摘Ubiquitous contamination of the soil environment with volatile organic compounds(VOCs)has raised considerable concerns.However,there is still limited comprehensive surveying of soil VOCs on a national scale.Herein,65 species of VOCswere simultaneously determined in surface soil samples collected from 63 chemical industrial parks(CIPs)across China.The results showed that the total VOC concentrations ranged from 7.15 to 1842 ng/g with a mean concentration of 326 ng/g(median:179 ng/g).Benzene homologs and halogenated hydrocarbons were identified as the dominant contaminant groups.Positive correlations between many VOC species indicated that these compounds probably originated from similar sources.Spatially,the hotspots of VOC pollution were located in eastern and southern China.Soils with higher clay content and a higher fraction of total organic carbon(TOC)content were significantly associated with higher soil VOC concentrations.Precipitation reduces the levels of highly water-soluble substances in surface soils.Both positive matrix factorization(PMF)and principal component analysis-multiple linear regression(PCA-MLR)identified a high proportion of industrial sources(PMF:59.2%and PCA-MLR:66.5%)and traffic emission sources(PMF:32.3%and PCA-MLR:33.5%).PMF,which had a higher R^(2) value(0.7892)than PCA-MLR(0.7683),was the preferred model for quantitative source analysis of soil VOCs.The health risk assessment indicated that the non-carcinogenic and carcinogenic risks of VOCs were at acceptable levels.Overall,this study provides valuable data on the occurrence of VOCs in soil from Chinese CIPs,which is essential for a comprehensive understanding of their environmental behavior.
文摘Hanyu Xu 1,Xuedan Song 1,*,Qing Zhang 1,Chang Yu 1,Jieshan Qiu 1,2,*1 Liaoning Key Lab for Energy Materials and Chemical Engineering,State Key Laboratory of Fine Chemicals,School of Chemical Engineering,Dalian University of Technology,Dalian 116024,Liaoning Province,China.
基金partially supported by NSFC(Nos.11701265,11961033).
文摘Peng et al.in[Phys.Rev.Research,2020,2(3):033089,11 pp.]formulated one-way fluxes for a general chemical reaction far from equilibrium,with arbitrary complex mechanisms,multiple intermediates,and internal kinetic cycles.They defined the limit of the ratio of mesoscopic one-way fluxes and the volume of the tank reactor when the volume tends to infinity as macroscopic one-way fluxes,but a rigorous proof of existence of the limit is still awaiting.In this article,we fill this gap under a mild hypothesis:the Markov chain associated with the chemical master equation has finite states and any two columns in the stoichiometric matrices are not identical.In fact,an explicit expression of the limit is obtained.
文摘Objective: We describe patients with MCS, the evolution of the Quick Environmental Exposure and Sensitivity Inventory (QEESI) score with a special focus on people whose fillings were removed. Methods: We have conducted a retrospective longitudinal cohort study in patients diagnosed with MCS and attended in the outpatient Internal Medicine department of the University Hospital of San Juan de Alicante, from January 1, 2008 to January 1, 2021. Sociodemographic, clinical, QEESI and treatment-related variables were collected. We performed descriptive and inferential analyses. Mixed linear models were used to analyze the QEESI. Calculations were carried out with an α error of 5%. Results: Thirty-three patients were included (72.7% women, mean age 56.2). MCS was mainly triggered by mercury (N = 20) and food intolerance (N = 22). The mean interval from symptoms onset was 120 months (SD 81.6). 114 QEESIs were analyzed: 82 (N = 17 without amalgams) and 32 (N = 16 with amalgams). In patients without amalgams, severity scores increased across all subscales except the masking index (vs. with amalgams). Mean scores for the group without amalgams (vs. with amalgams) were: chemical intolerance, 62.8 points (vs. 63.4 and 46.7);other intolerances, 52.7 points (vs. 62.8 and 50.3);symptom severity, 63.2 (vs. 76.7 and 63.3);masking index, 3.9 (vs. 3.2 and 2.8);and life impacts, 63.1 (vs. 58.4 and 49.8). Conclusion: The profile of patient with MCS is a middle-aged woman who is a frequent user of healthcare services, presents a long diagnostic delay and has borne a great personal, work and socioeconomic impact. The QEESI is useful for the clinical follow-up of patients, including the optimal treatment response in the case of amalgams. Clinical Significance: People affected by Multiple Chemical Sensitivity deserve the attention, understanding and help of health professionals and family members, to face an invisible illness for those who do not suffer from it. Support is needed and doctors must raise awareness, and make an effort to understand and address this pathology. We suggest that protocolized amalgam extraction in accredited and prepared centers can reduce symptoms and improve quality of life, generating clinical, personal, family, occupational, social and occupational benefits.
文摘The journal Chemical Research in Chinese Universities is a comprehensive academic journal in the field of chemistry,published bimonthly since 1984.The journal publishes research articles,letters/communications and reviews written by faculty members,researchers and postgraduates in universities,colleges and research institutes all over China and overseas.It reports the latest and the most creative results of important fundamental research in all aspects of chemistry and of developments with significant consequences across sub-disciplines.This journal is sponsored by Jilin University and mandated by the Ministry of Education of P.R.China.
文摘The journal Chemical Research in Chinese Universities is a comprehensive academic journal in the field of chemistry,published bimonthly since 1984.The journal publishes research articles,letters/communications and reviews written by faculty members,researchers and postgraduates in universities,colleges and research institutes all over China and overseas.It reports the latest and the most creative results of important fundamental research in all aspects of chemistry and of developments with significant consequences across sub-disciplines.This journal is sponsored by Jilin University and mandated by the Ministry of Education of P.R.China.
文摘This paper, an addendum to “Dialectical Thermodynamics’ solution to the conceptual imbroglio that is the reversible path”, this journal, 10, 775-799, was written in response to the requests of several readers to provide further evidence of the said “imbroglio”. The evidence here presented relates to the incompatibility existing between the total-entropy and the Gibbs energy prescriptions for the reversible path. The previously published proof of the negentropic nature of the transformation of heat into work is here included to validate out conclusions about the Gibbs energy perspective.
基金supported by the National Special Fund for the Development of Major Research Equipment and Instrument(No.2020YFF01014503)the Young Taishan Scholars(No.tsqn201909039)the College 20 Project fromJi Nan Science&Technology Bureau(No.2021GXRC058).
文摘Formic and acetic acids are the most abundant gaseous organic acids and play the key role in the atmospheric chemistry.In iodine-adduct chemical ionizationmass spectrometry(CIMS),the low utilization efficiency of methyl iodide and humidity interference are two major issues of the vacuum ultraviolet(VUV)lamp initiated CIMS for on-line gaseous formic and acetic acids analysis.In this work,we present a new CIMS based on VUV lamp,and the ion-molecular reactor is separated into photoionization and chemical ionization zones by a reducer electrode.Acetone was added to the photoionization zone,and the VUV photoionization acetone provided low-energy electrons for methyl iodide to generate I−,and the addition of acetone reduced the amount of methyl iodide by 2/3.In the chemical ionization zone,a headspace vial containing ultrapure water was added for humidity calibration,and the vial changes the sensitivity as a function of humidity from ambiguity to well linear correlation(R2>0.95).With humidity calibration,the CIMS can quantitatively measure formic and acetic acids in the humidity range of 0%-88%RH.In this mode,limits of detection of 10 and 50 pptv are obtained for formic and acetic acids,respectively.And the relative standard deviation(RSD)of quantitation stability for 6 days were less than 10.5%.This CIMS was successfully used to determine the formic and acetic acids in the underground parking and ambient environment of the Shandong University campus(Qingdao,China).In addition,we developed a simple model based formic acid concentration to assess vehicular emissions.
基金Supported by the Science and Technology Project of Guizhou Provincial Company,CNTC(2023XM22)Science and Technology Program of Science and Technology Department of Guizhou Province(QKHPTRC-GCC[2023]067,QKHJC-ZK[2022]YB288)+2 种基金Science and Technology Project of Bijie City of Guizhou Provincial Tobacco Company(2021520500240228)Science and Technology Project of Zunyi City of Guizhou Provincial Tobacco Company(2023XM06)Science and Technology Project of Guizhou Academy of Tobacco Science(GZYKY2022-02).
文摘[Objectives]To elucidate the impact of different drying temperatures on the biochemical profile of tobacco(Nicotiana tabacum L.)leaves,the chemical constituents and ultrastructure of Yunyan 87 leaves subjected to different curing temperature settings.[Methods]Near-infrared spectroscopy techniques were utilized to analyze tobacco leaf samples,comparing the changes in chemical constituents at different curing temperatures.[Results]The CK treatment resulted in lower concentrations of nicotine,total nitrogen,chlorine,potassium,and starch,while simultaneously enhancing the levels of total sugar,reducing sugar,and protein.In comparison to the T treatment,the CK treatment appropriately altered the cell structure,reducing the content of cell wall substances.[Conclusions]These findings suggest that low-temperature curing at 44℃during the color-fixing stage is beneficial for improving the quality of tobacco leaves.
基金supported by the National Natural Science Foundation of China(Grant Nos.52306125,52176095)Natural Science Research Project of Colleges and Universities in Anhui Province(Nos.2022AH050311,KJ2020ZD29)Anhui Provincial Natural Science Foundation(No.2008085J25).
文摘Hydrothermal liquefaction technology is an effective method for the resource utilization and energy conversion of biomass under the dual-carbon context,facilitating the conversion of biomass into liquid fuels and high-value chemicals.This paper reviews the latest advancements in the production of liquid fuels and chemicals from biomass hydrothermal liquefaction.It briefly introduces the effects of different types of biomass,such as organic waste,lignocellulosic materials,and algae,on the conversion efficiency and product yield during hydrothermal liquefaction.The specific mechanisms of solvent and catalyst systems in the hydrothermal liquefaction process are analyzed in detail.Compared to water and organic solvents,the biphasic solvent system yields higher concentrations of furan platform compounds,and the addition of an appropriate amount of NaCl to the solvent significantly enhances product yield.Homogeneous catalysts exhibit advantages in reaction rate and selectivity but are limited by high costs and difficulties in separation and recovery.In contrast,heterogeneous catalysts possess good separability and regeneration capabilities and can operate under high-temperature conditions,but their mass transfer efficiency and deactivation issues may affect catalytic performance.The direct hydrothermal catalytic conversion of biomass is also discussed for the efficient production of chemicals and fuels such as hexanol,ethylene glycol,lactic acid,and C5/C6 liquid alkanes.Finally,the advantages and current challenges of producing liquid fuels and chemicals from biomass hydrothermal liquefaction are thoroughly analyzed,along with potential future research directions.
基金supported by the National Natural Science Foundation of China(No.52222302)。
文摘Poly(L-lactide)(PLLA)is one of the best candidates as a bio-based plastic material for circular economy because of its biodegradability sustainability,recyclability,and good thermal and mechanical properties.The industrial production of PLLA is mainly from tin(II)_(2)-ethylhexanoate[Sn(Oct)_(2)]-catalyzed ring-opening polymerization(ROP)of L-LA in melt and bulk conditions at high temperatures(150-200℃).Despite the huge efforts devoted to the development of organometallics with low toxicity and many highly active catalysts under mild laboratory conditions,very few candidates can compete with Sn(Oct)_(2) under industrially relevant conditions.Herein,we report novel zinc complexes bearing phenylimino-pyridine-phenolate ligands as efficient catalysts for L-LA polymerization under both mild and industrially relevant conditions,with a turnover frequency as high as 6200 h^(-1).The best performing catalyst competed well with Sn(Oct)_(2) under industrial conditions and afforded colorless and semicrystalline PLLA.In addition,preliminary depolymerization experiments suggested that the new catalysts can also be used for the chemical recycling of commercial PLLA directly to L-LA with high selectivity under bulk and melt conditions.
基金supported by the National Natural Science Foundation of China(NSFC,No.22090041)the Guangdong Basic and Applied Basic Research Foundation(No.2022B1515120014)。
文摘Spin-orbit coupling(SOC)plays a vital role in determining the ground state and forming novel electronic states of matter where heavy elements are involved.Here,the prototypical perovskite iridate oxide SrIrO_(3)is investigated to gain more insights into the SOC effect in the modification of electronic structure and corresponding magnetic and electrical properties.The high pressure metastable orthorhombic SrIrO_(3)is successfully stabilized by physical and chemical pressures,in which the chemical pressure is induced by Ru doping in Ir site and Mg substitution of Sr position.Detailed structural,magnetic,electrical characterizations and density functional theory(DFT)calculations reveal that the substitution of Ru for Ir renders an enhanced metallic characteristic,while the introduction of Mg into Sr site results in an insulating state with 10.1%negative magnetoresistance at 10 K under 7 T.Theoretical calculations indicate that Ru doping can weaken the SOC effect,leading to the decrease of orbital energy difference between J_(1/2)and J_(3/2),which is favorable for electron transport.On the contrary,Mg doping can enhance the SOC effect,inducing a metal-insulator-transition(MIT).The electronic phase transition is further revealed by DFT calculations,confirming that the strong SOC and electron-electron interactions can lead to the emergence of insulating state.These findings underline the intricate correlations between lattice degrees of freedom and SOC in determining the ground state,which effectively stimulate the physical pressure between like structures by chemical compression.
文摘The plant species Gallesia integrifolia,known in Brazil as Pau D’alho or Guararema,has great relevance in ethnopharmacology and is popularly used in the treatment of various health conditions,such as flu,cough,worms,ulcers and bacterial infections.Furthermore,several studies confirm its effectiveness in combating microorganisms of great clinical and economic importance,such as Aspergillus sp.,Penicillium sp.,Trichoderma viride and Candida albicans.However,there is still a lack of comprehensive phytochemical studies on this plant,which limits the understanding of its mechanisms of action and pharmacological potential.Therefore,this review was conducted through a narrative synthesis of the literature,gathering and analyzing available studies on the chemical composition and biological effects of G.integrifolia.The main findings indicate that the plant has antimicrobial activity and significant therapeutic potential,being effective against several pathogens of medical and economic relevance.Furthermore,the reviewed literature suggests that its bioactive compounds may have promising applications in the pharmaceutical and medical fields.The relevance of this study lies in expanding knowledge about the properties of G.integrifolia,highlighting its possible therapeutic applications and the need for further research to elucidate its mechanisms of action.The results reinforce the importance of more detailed phytochemical investigations to validate and expand the medicinal use of this species.
基金financially supported by National Nature Science Foundation of China(81973284)Scientific Research Foundation of the Education Department of Liaoning Province(LJKZ0944).
文摘Scutellaria baicalensis(S.baicalensis)is a heat-clearing and moisture-drying medicine,which is used to treat diseases such as warm fever,upper respiratory tract infection,lung heat cough,moist heat jaundice,pneumonia,dysentery,hemoptysis,red eyes,restless fetus,hypertension,abscess,swelling and boils.In recent years,with the in-depth study of its chemical composition and pharmacological activity,it was found that the clinical antibacterial activity of S.baicalensis was significant,and it did not produce drug resistance.The chemical constituents and pharmacological effects of S.baicalensis were reviewed in this paper.This review can provide reference for further development and utilization of medicinal value of S.baicalensis.
