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
About us:The College of Chemistry and Materials Engineering(CME)in Wenzhou University(Zhejiang Province,China)is looking for postdoctoral candidates(up to 25)specialized in Chemistry,Chemical Engineering and Materials...About us:The College of Chemistry and Materials Engineering(CME)in Wenzhou University(Zhejiang Province,China)is looking for postdoctoral candidates(up to 25)specialized in Chemistry,Chemical Engineering and Materials Science.The college has its Chemistry program ranking ESI Top 6%o worldwide,and Materials Science program ranking 589th in the world since2023.The college has led publications appearing in journals such as Nat.Catal.,Nat.Commun.,Sci.Adv.,J.Am.Chem.Soc.,Angew.Chem.展开更多
Agrochemicals,especially plant growth regulators(PGRs),are extensively used to modulate endogenous phytohormone signals in small quantities,significantly infiuencing plant growth and development.Plant hormones typical...Agrochemicals,especially plant growth regulators(PGRs),are extensively used to modulate endogenous phytohormone signals in small quantities,significantly infiuencing plant growth and development.Plant hormones typically exhibit diverse chemical structures,with common examples including indole rings,terpenoid frameworks,adenine motifs,cyclic lactones,cyclopentanones,and steroidal compounds,which are extensively employed in pesticides.This article explores the interactions and biological activities of small molecules on proteins,enzymes,and other reactive sites involved in the biosynthesis,metabolism,transport,and signal transduction pathways of various plant hormones.Additionally,it analyzes the structure-activity relationships(SARs)of pesticides incorporating these structural motifs to elucidate the relationship between active fragments,pharmacophores,and targets,highlighting the characteristics of potent small molecules and their derivatives.This comprehensive review aims to provide novel perspectives for the development and design of pesticides,offering valuable insights for researchers in the field.展开更多
Geochemical reactions play a vital role in determining the efficiency of carbon capture,utilization,and storage combined with enhanced oil recovery(CCUS-EOR),particularly through their influence on reservoir propertie...Geochemical reactions play a vital role in determining the efficiency of carbon capture,utilization,and storage combined with enhanced oil recovery(CCUS-EOR),particularly through their influence on reservoir properties.To deepen the understanding of these mechanisms,this review investigates the interactions among injected CO_(2),formation fluids,and rock minerals and evaluates their implications for CCUS-EOR performance.The main results are summarized as follows.First,temperature,pressure,pH,and fluid composition are identified as key factors influencing mineral dissolution and precipitation,which in turn affect porosity,permeability,and CO_(2) storage.Second,carbonate minerals,such as calcite and dolomite,show high reactivity under lower temperature conditions,enhancing dissolution and permeability,while silicate minerals,including illite,kaolinite,quartz,and K-feldspar,are comparatively inert.Third,the formation of carbonic acid during CO_(2) injection promotes dissolution,whereas secondary precipitation,especially of clay minerals,can reduce pore connectivity and limit flow paths.Fourth,mineral transformation and salt precipitation can further modify reservoir characteristics,influencing both oil recovery and long-term CO_(2) trapping.Fifth,advanced experimental tools,such as Computed Tomography(CT)and Nuclear Magnetic Resonance(NMR)imaging,combined with geochemical modeling and reservoir simulation,are essential to predict petrophysical changes across scales.This review provides a theoretical foundation for integrating geochemical processes into CCUS-EOR design,offering technical support for field application and guiding sustainable CO_(2) management in oil reservoirs.展开更多
In this article the affiliation of Jin-Ke Shen,Nai-Teng Wu,Li-Yuan Wang,Gang Jiang,Jin Li,Gui-Long Liu,Xian-Ming Liu were incorrectly given as:State Key Laboratory of Chemistry and Utilization of Carbon Based Energy R...In this article the affiliation of Jin-Ke Shen,Nai-Teng Wu,Li-Yuan Wang,Gang Jiang,Jin Li,Gui-Long Liu,Xian-Ming Liu were incorrectly given as:State Key Laboratory of Chemistry and Utilization of Carbon Based Energy Resources,School of Chemical Engineering and Technology,Xinjiang University,Urumqi 830046,China.展开更多
A thermodynamics-based unsaturated hydro-mechanical-chemical(HMC)coupling model is developed to analyze the coupled response and stability of boreholes in chemically active gas formations.The newly coupled constitutiv...A thermodynamics-based unsaturated hydro-mechanical-chemical(HMC)coupling model is developed to analyze the coupled response and stability of boreholes in chemically active gas formations.The newly coupled constitutive relations are formulated by incorporating the chemical effect into the solid-gasliquid unsaturated framework to account for the interactions between rock deformation,gas-liquid two-phase flow,and chemical potential difference.Compared with previous models,the present model shows significant prediction differences in field variables and wellbore stability evolution.The maximum absolute difference of pore pressure,effective radial stress,effective tangential stress,and collapse pressure can reach 8.98 MPa,7.64 MPa,7.29 MPa,7.65 MPa,respectively.It is more conservative to select a long-term wellbore collapse pressure rather than a short-term one to guide drilling operations.The two-phase flow behavior,jointly controlled by wellbore pressure,capillary pressure,and chemical osmosis effect,provides a more realistic observation of the mud intrusion process.Compared with low salinity muds,high salinity muds can effectively impede the mud intrusion into the formation,which is more conducive to preventing wellbore collapse,but at the same time increases the risk of wellbore fracture.Sensitivity analysis shows that solute diffusion and reflection coefficients affect early wellbore stability through pore pressure and solute transport,while the chemical swelling coefficient has a long-term effect through chemically induced deformation.The results can provide theoretical guidance for quantitative optimization of mud parameters and prevention of wellbore instability when drilling in chemically active gas formations.展开更多
The endocrine-disrupting chemicals(EDCs)and antibiotics are causing negative effects on human beings and animals by disrupting the endocrine system and spreading antimicrobial resistance.The current need is to eradica...The endocrine-disrupting chemicals(EDCs)and antibiotics are causing negative effects on human beings and animals by disrupting the endocrine system and spreading antimicrobial resistance.The current need is to eradicate pharmaceutical waste from water bodies using advanced catalytic systems with high efficiency.Novel ternary carbon quantum dots(CQDs)decorated Z-Scheme WS_(2)-PANI nanocomposite was prepared by a green synthesis assisted in-situ polymerization for the photodegradation and detection of Estradiol(EST)and Nitrofurantoin(NFT).HRTEM micrographs revealed the formation of CQDs with a mean size of 4nm anchored on the surface of WS_(2)/PANI(width:PANI~20-30nm).The ternary nanocomposite showed excellent photocatalytic activity,degraded NFT(95.7%in 60min),and EST(96.6%in 60min).The rate kinetics study confirms the reaction followed pseudo first-order model.This heterostructure exhibited enhanced performances by modulating the energy level configuration,enhancing the absorption of visible light(2.4eV),and significantly improving the charge separation,three times higher than pristine WS_(2).These are highly favorable for increasing the generation of photoinduced charges and enhancing the overall performance of the catalyst.Further,the electrochemical sensor was prepared using CQDs@WS_(2)/PANI nanocomposite on a paper-based electrode.The CQDs@WS_(2)/PANI exhibit a linear response of 0.1-100nM,with a limit of detection of 13nM.This synergistic interfacial interaction resulted in the significantly improved electrochemical performance of the modified electrode.The proposed Z-scheme was justified by electron paramagnetic resonance(EPR)and scavenger experiment.An intermediate degradation pathway was also proposed.The synthesized materials were characterized using FESEM,HRTEM,XRD,FTIR,XPS,UV-visible spectroscopy,PL,and TRPL.Therefore,this study provides a direct approach to fabricate a heterojunction that combines two-dimensional,one dimensional,and zero-dimensional properties,enabling control over the energy level configuration and subsequent improvements in photocatalytic and electrocatalytic efficiency.展开更多
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
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
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
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
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
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
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
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
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
The gut pathogen Enterocloster bolteae(E.bolteae)has been associated with autism spectrum disorder(ASD).The development of an E.bolteae vaccine to prevent gastrointestinal diseases,might be beneficial for understandin...The gut pathogen Enterocloster bolteae(E.bolteae)has been associated with autism spectrum disorder(ASD).The development of an E.bolteae vaccine to prevent gastrointestinal diseases,might be beneficial for understanding and treating ASD.Capsular polysaccharide(CPS)is a major virulence factor for E.bolteae.Based on an antigenicity evaluation of oligosaccharides associated with E.bolteae CPS and a structural revision of this carbohydrate antigen,two series of glycans including the D-Manp-D-Rhap type oligosaccharides 13-18 and the D-Ribp-D-Rhap type disaccharides 19-23 related to E.bolteae WAL-16351 CPS were prepared.The hydrogen-bond mediated glycosylation and conformational locking strategy facilitated the constructions of two 1,2-cis-β-glycosidic linkages.Glycan microarray analysis revealed that oligosaccharides 4,5,and 19 are recognized by antibodies in the anti-E.bolteae sera.The sera IgG antibodies induced by glycoconjugate 19-CRM197 recognize the CPS and bacteria specifically,whereas the IgG antibodies induced respectively by glycoconjugates 4-CRM197 and 5-CRM197 showed almost no binding to the CPS and bacteria.These results indicated that disaccharide 19 is a potential candidate for the development of E.bolteae vaccines.展开更多
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.
文摘About us:The College of Chemistry and Materials Engineering(CME)in Wenzhou University(Zhejiang Province,China)is looking for postdoctoral candidates(up to 25)specialized in Chemistry,Chemical Engineering and Materials Science.The college has its Chemistry program ranking ESI Top 6%o worldwide,and Materials Science program ranking 589th in the world since2023.The college has led publications appearing in journals such as Nat.Catal.,Nat.Commun.,Sci.Adv.,J.Am.Chem.Soc.,Angew.Chem.
基金The financial support from the National Key Research and Development Program of China(No.2023YFD1700600)。
文摘Agrochemicals,especially plant growth regulators(PGRs),are extensively used to modulate endogenous phytohormone signals in small quantities,significantly infiuencing plant growth and development.Plant hormones typically exhibit diverse chemical structures,with common examples including indole rings,terpenoid frameworks,adenine motifs,cyclic lactones,cyclopentanones,and steroidal compounds,which are extensively employed in pesticides.This article explores the interactions and biological activities of small molecules on proteins,enzymes,and other reactive sites involved in the biosynthesis,metabolism,transport,and signal transduction pathways of various plant hormones.Additionally,it analyzes the structure-activity relationships(SARs)of pesticides incorporating these structural motifs to elucidate the relationship between active fragments,pharmacophores,and targets,highlighting the characteristics of potent small molecules and their derivatives.This comprehensive review aims to provide novel perspectives for the development and design of pesticides,offering valuable insights for researchers in the field.
基金support from the National Natural Science Foundation of China(No.52304048)supported by the Sichuan Science and Technology Program(No.2025ZNSFSC1355)the Open Fund(No.PLN202428)of the State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation at Southwest Petroleum University.
文摘Geochemical reactions play a vital role in determining the efficiency of carbon capture,utilization,and storage combined with enhanced oil recovery(CCUS-EOR),particularly through their influence on reservoir properties.To deepen the understanding of these mechanisms,this review investigates the interactions among injected CO_(2),formation fluids,and rock minerals and evaluates their implications for CCUS-EOR performance.The main results are summarized as follows.First,temperature,pressure,pH,and fluid composition are identified as key factors influencing mineral dissolution and precipitation,which in turn affect porosity,permeability,and CO_(2) storage.Second,carbonate minerals,such as calcite and dolomite,show high reactivity under lower temperature conditions,enhancing dissolution and permeability,while silicate minerals,including illite,kaolinite,quartz,and K-feldspar,are comparatively inert.Third,the formation of carbonic acid during CO_(2) injection promotes dissolution,whereas secondary precipitation,especially of clay minerals,can reduce pore connectivity and limit flow paths.Fourth,mineral transformation and salt precipitation can further modify reservoir characteristics,influencing both oil recovery and long-term CO_(2) trapping.Fifth,advanced experimental tools,such as Computed Tomography(CT)and Nuclear Magnetic Resonance(NMR)imaging,combined with geochemical modeling and reservoir simulation,are essential to predict petrophysical changes across scales.This review provides a theoretical foundation for integrating geochemical processes into CCUS-EOR design,offering technical support for field application and guiding sustainable CO_(2) management in oil reservoirs.
文摘In this article the affiliation of Jin-Ke Shen,Nai-Teng Wu,Li-Yuan Wang,Gang Jiang,Jin Li,Gui-Long Liu,Xian-Ming Liu were incorrectly given as:State Key Laboratory of Chemistry and Utilization of Carbon Based Energy Resources,School of Chemical Engineering and Technology,Xinjiang University,Urumqi 830046,China.
基金supported by the National Natural Science Foundation of China(Grant No.52474010)the Natural Science Foundation of Sichuan Province(Grant No.2024NSFSC0023)the Sichuan Science and Technology Program(Grant No.2020JDJQ0055).
文摘A thermodynamics-based unsaturated hydro-mechanical-chemical(HMC)coupling model is developed to analyze the coupled response and stability of boreholes in chemically active gas formations.The newly coupled constitutive relations are formulated by incorporating the chemical effect into the solid-gasliquid unsaturated framework to account for the interactions between rock deformation,gas-liquid two-phase flow,and chemical potential difference.Compared with previous models,the present model shows significant prediction differences in field variables and wellbore stability evolution.The maximum absolute difference of pore pressure,effective radial stress,effective tangential stress,and collapse pressure can reach 8.98 MPa,7.64 MPa,7.29 MPa,7.65 MPa,respectively.It is more conservative to select a long-term wellbore collapse pressure rather than a short-term one to guide drilling operations.The two-phase flow behavior,jointly controlled by wellbore pressure,capillary pressure,and chemical osmosis effect,provides a more realistic observation of the mud intrusion process.Compared with low salinity muds,high salinity muds can effectively impede the mud intrusion into the formation,which is more conducive to preventing wellbore collapse,but at the same time increases the risk of wellbore fracture.Sensitivity analysis shows that solute diffusion and reflection coefficients affect early wellbore stability through pore pressure and solute transport,while the chemical swelling coefficient has a long-term effect through chemically induced deformation.The results can provide theoretical guidance for quantitative optimization of mud parameters and prevention of wellbore instability when drilling in chemically active gas formations.
基金supported by (Dr. Manika Khanuja, Nanomission, (DST)[DST/NM/NB/2018/203(G) (JMI)]UGC grant (No.F.4(201-FRP)/2015 (BSR))
文摘The endocrine-disrupting chemicals(EDCs)and antibiotics are causing negative effects on human beings and animals by disrupting the endocrine system and spreading antimicrobial resistance.The current need is to eradicate pharmaceutical waste from water bodies using advanced catalytic systems with high efficiency.Novel ternary carbon quantum dots(CQDs)decorated Z-Scheme WS_(2)-PANI nanocomposite was prepared by a green synthesis assisted in-situ polymerization for the photodegradation and detection of Estradiol(EST)and Nitrofurantoin(NFT).HRTEM micrographs revealed the formation of CQDs with a mean size of 4nm anchored on the surface of WS_(2)/PANI(width:PANI~20-30nm).The ternary nanocomposite showed excellent photocatalytic activity,degraded NFT(95.7%in 60min),and EST(96.6%in 60min).The rate kinetics study confirms the reaction followed pseudo first-order model.This heterostructure exhibited enhanced performances by modulating the energy level configuration,enhancing the absorption of visible light(2.4eV),and significantly improving the charge separation,three times higher than pristine WS_(2).These are highly favorable for increasing the generation of photoinduced charges and enhancing the overall performance of the catalyst.Further,the electrochemical sensor was prepared using CQDs@WS_(2)/PANI nanocomposite on a paper-based electrode.The CQDs@WS_(2)/PANI exhibit a linear response of 0.1-100nM,with a limit of detection of 13nM.This synergistic interfacial interaction resulted in the significantly improved electrochemical performance of the modified electrode.The proposed Z-scheme was justified by electron paramagnetic resonance(EPR)and scavenger experiment.An intermediate degradation pathway was also proposed.The synthesized materials were characterized using FESEM,HRTEM,XRD,FTIR,XPS,UV-visible spectroscopy,PL,and TRPL.Therefore,this study provides a direct approach to fabricate a heterojunction that combines two-dimensional,one dimensional,and zero-dimensional properties,enabling control over the energy level configuration and subsequent improvements in photocatalytic and electrocatalytic efficiency.
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.
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 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.
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.
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.
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.
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the National Natural Science Foundation of China(Nos.22325803,22277042,22177041,22207042,22107037)the Max Planck Society International Partner Group Program,the China Scholarship Council(CSC)the Fundamental Research Funds for the Central Universities for funding。
文摘The gut pathogen Enterocloster bolteae(E.bolteae)has been associated with autism spectrum disorder(ASD).The development of an E.bolteae vaccine to prevent gastrointestinal diseases,might be beneficial for understanding and treating ASD.Capsular polysaccharide(CPS)is a major virulence factor for E.bolteae.Based on an antigenicity evaluation of oligosaccharides associated with E.bolteae CPS and a structural revision of this carbohydrate antigen,two series of glycans including the D-Manp-D-Rhap type oligosaccharides 13-18 and the D-Ribp-D-Rhap type disaccharides 19-23 related to E.bolteae WAL-16351 CPS were prepared.The hydrogen-bond mediated glycosylation and conformational locking strategy facilitated the constructions of two 1,2-cis-β-glycosidic linkages.Glycan microarray analysis revealed that oligosaccharides 4,5,and 19 are recognized by antibodies in the anti-E.bolteae sera.The sera IgG antibodies induced by glycoconjugate 19-CRM197 recognize the CPS and bacteria specifically,whereas the IgG antibodies induced respectively by glycoconjugates 4-CRM197 and 5-CRM197 showed almost no binding to the CPS and bacteria.These results indicated that disaccharide 19 is a potential candidate for the development of E.bolteae vaccines.
