Wide-bandgap mixed-halide perovskites,particularly CsPbIBr_(2),hold great promise for multi-junction solar cells due to their well-matched bandgap and all-inorganic material system.However,their inherent susceptibilit...Wide-bandgap mixed-halide perovskites,particularly CsPbIBr_(2),hold great promise for multi-junction solar cells due to their well-matched bandgap and all-inorganic material system.However,their inherent susceptibility to light-induced phase segregation(LIPS)limits efficiency and stability.In this work,we investigate the effect of three organic additives-4-cyclopentene-1,3-dione(CPD),maleimide(HPD),and 3,4-dibromo-1H-pyrrole-2,5(2H,5H)-dione(BrPD)-on LIPS in wide-bandgap CsPbIBr_(2)perovskite films.The additives form various chemical interactions,including coordination bonds,hydrogen bonds,and ionic bonds,with I^(-)and undercoordinated Pb^(2+)ions,among which BrPD has the strongest interaction.This interaction regulates crystallization and improves film morphology.The BrPD-modified films have the largest grain size and the highest light stability,suppressing LIPS,enhancing carrier transfer,and improving device performance.BrPD-modified CsPbIBr_(2)-based solar cells achieve a power conversion efficiency(PCE)of 11.34%,outperforming the control(8.96%)and other additives.Moreover,BrPDmodified devices show excellent stability,retaining 94%of their initial PCE after 60 min of continuous light exposure.This work highlights the potential of strategically selected organic additives to enhance the stability and performance of perovskite solar cells,offering valuable insights for the design of high-efficiency and long-lasting perovskite-based optoelectronic devices.展开更多
Based on the molecular interaction volume model （MIVM）, the activities of components of Pb Sn Sb ternary alloy were predicted. The vapo^liquid phase equilibrium of Pb-Sn-Sb alloy system was calculated using the acti...Based on the molecular interaction volume model （MIVM）, the activities of components of Pb Sn Sb ternary alloy were predicted. The vapo^liquid phase equilibrium of Pb-Sn-Sb alloy system was calculated using the activity coefficients of Pb Sn-Sb alloy system in the process of vacuum distillation. The calculated results show that the content of Sn in vapor phase increases with the increasing distillation temperature and content of Sn in liquid phase. However, the content of Sn in vapor phase is only 0.45% （mass fraction） while 97% in liquid phase at 1100 ℃, which shows that the separating effect is very well. Experimental investigations on the separation of Pb-Sn-Sb ternary alloy were carried out in the distillation temperature range of 1100-1300 ℃ under vacuum condition. It is found that the Sn content in vapor phase is 0.54% while 97% in liquid phase at 1100 ℃. Finally, the predicted data were compared with the experimental results showing good agreement with each other.展开更多
A novel thermodynamic model-the molecular interaction volume model （MIVM） which can be reduced to the Flory-Huggins equation of polymer solution was employed for the prediction of component activities in the ternary...A novel thermodynamic model-the molecular interaction volume model （MIVM） which can be reduced to the Flory-Huggins equation of polymer solution was employed for the prediction of component activities in the ternary molten aluminosilicate slag CaO-Al2O3-SiO2 at different temperatures. The results show that the predicted values of activity of CaO, Al2O3 and SiO2 are in reasonably agreement with experimental data in some ranges of their concentrations which are about x1 〈0.25 for CaO, x2=0.05-0.55 for Al2O3 and x3=0.03-0.85 for SiO2. This further shows that MIVM requires only two binary parameters for each sub-binary system to predict activities of all components in a multicomponent solution and is the superior alternative in a molten slag.展开更多
The coordination numbers in the molecular interaction volume model (MIVM) can be calculated from the commonphysical quantities of pure liquid metals. A notable feature of the model lie in its capability to predict the...The coordination numbers in the molecular interaction volume model (MIVM) can be calculated from the commonphysical quantities of pure liquid metals. A notable feature of the model lie in its capability to predict the ther-modynamic properties of solutes in the Zn-Pb-In and Zn-Sn-Cd-Pb dilute solutions using only the binary infinitedilute activity coefficients, and the predicted values are in good agreement with the experimental data of the dilutesolutions.展开更多
The mixing enthalpies of 23 binary liquid alloys are calculated by molecular interaction volume model （MIVM）, which is a two-parameter model with the partial molar infinite dilute mixing enthalpies. The predicted va...The mixing enthalpies of 23 binary liquid alloys are calculated by molecular interaction volume model （MIVM）, which is a two-parameter model with the partial molar infinite dilute mixing enthalpies. The predicted values are in agreement with the experimental data and then indicate that the model is reliable and convenient.展开更多
AIM: To describe molecules or genes interaction between hepatitis B viruses (HBV) and host, for understanding how virus' and host's genes and molecules are networked to form a biological system and for perceiv...AIM: To describe molecules or genes interaction between hepatitis B viruses (HBV) and host, for understanding how virus' and host's genes and molecules are networked to form a biological system and for perceiving mechanism of HBV infection.METHODS: The knowledge of HBV infection-related reactions was organized into various kinds of pathways with carefully drawn graphs in HBVPathDB. Pathway information is stored with relational database management system (DBMS), which is currently the most efficient way to manage large amounts of data and query is implemented with powerful Structured Query Language (SQL). The search engine is written using Personal Home Page (PHP) with SQL embedded and web retrieval interface is developed for searching with Hypertext Markup Language (HTML).RESULTS: We present the first version of HBVPathDB,which is a HBV infection-related molecular interaction network database composed of 306 pathways with 1050molecules involved. With carefully drawn graphs, pathway information stored in HBVPathDB can be browsed in an intuitive way. We develop an easy-to-use interface for flexible accesses to the details of database. Convenient software is implemented to query and browse the pathway information of HBVPathDB. Four search page layout options-category search, gene search, description search,unitized search-are supported by the search engine ofthe database. The database is freely available at http://www.bio-inf, net/HBVPathDB/HBV/.CONCLUSION: The conventional perspective HBVPathDB have already contained a considerable amount of pathway information with HBV infection related, which is suitable for in-depth analysis of molecular interaction network of virus and host. HBVPathDB integrates pathway data-sets with convenient software for query, browsing,visualization, that provides users more opportunity to identify regulatory key molecules as potential drug targets and to explore the possible mechanism of HBV infection based on gene expression datasets.展开更多
The activity of components of Sn-Zn binary alloy system was predicted based on the molecular interaction volume model （MIVM）. The calculated values are in good agreement with available experimental data of activitie...The activity of components of Sn-Zn binary alloy system was predicted based on the molecular interaction volume model （MIVM）. The calculated values are in good agreement with available experimental data of activities, which indicates that this model is of stability and reliability because the MIVM has a good physical basis. The vapor-liquid phase equilibrium of Sn-Zn alloy system in vacuum distillation was calculated as a function of the activity coefficient. The results show that the content of Sn in vapor phase is 4.2x 10-7 （mass fraction） while in liquid phase it is 90% （mass fraction） at 1 073 K, and the content of Sn in vapor phase increases with increasing the melt temperature and content of Sn in liquid phase. Vacuum distillation experiments were carried out on Sn-Zn alloy for the proper interpretation of the results of the MIVM in the temperature range of 973-1 273 K under pressures of 15-200 Pa. The experimental results show that the content of Sn in vapor phase is 5x 10 6 （mass fraction） while in liquid phase it is 90% （mass fraction） under the operational condition of 1 073 K, 100 rain and 15 Pa. The experimental results are in good agreement with the predicted values of the MIVM for Zn-Sn binary alloy system.展开更多
Molecular interactions of the ternary mixtures of 1-butyl-3-methylimidazolium chloride （[C4C1im]Cl）-water-2,6-dimethoxyphenol （2,6-DMP, a phenolic monomer lignin model compound） were investigated in comparison wit...Molecular interactions of the ternary mixtures of 1-butyl-3-methylimidazolium chloride （[C4C1im]Cl）-water-2,6-dimethoxyphenol （2,6-DMP, a phenolic monomer lignin model compound） were investigated in comparison with the [C4C1im]Cl-water binary systems through attenuated total reflection infrared spectroscopy. Results indicated that the microstructures of water and [C4C1im]Cl changed with varying mole fraction of [C4C1im]Cl （xIL） from 0.01 to 1.0. This change was mainly attributed to the interactions of [C4C1im]Cl-water and the self-aggregation of [C4C1im]Cl through hydrogen bonding. The band shifts of C-H on imidazolium ring and the functional groups in 2,6-DMP indicated that the occurrence of intermolecular interactions by different mechanisms （i.e., hydrogen bonding or π-π stacking） resulted in 2,6-DMP dissolution. In the case of xIL=0.12, the slightly hydrogen-bonded water was fully destroyed and [C4C1im]Cl existed in the form of hydrated ion pairs. Interestingly, the maximum 2,6-DMP solubility （238.5 g/100 g） was achieved in this case. The interactions and microstructures of [C4C1im]Cl-water mixtures influenced the dissolution behavior of 2,6-DMP.展开更多
The mother liquor for preparing industrial HCN was investigated, to analyze the side-products’ structure and influence of molecular interactions of side-products with glycine and solvent on the glycine’s crystalliza...The mother liquor for preparing industrial HCN was investigated, to analyze the side-products’ structure and influence of molecular interactions of side-products with glycine and solvent on the glycine’s crystallization process. The side-products（SPs） were super-branched oligmers with plenty of hydrophilic groups, which could affect the crystallization process by interactions such as hydrogen bond. Alcohol-water mixed solvent with different polyols could be used to weaken the SPs-glycine interaction and strengthen the SPs-water interaction, which help to improve the crystallization efficiency and purity. After optimization, SPs’ mass fraction in glycine could be reduced by 80% and the morphology of crystal particles could also be improved.展开更多
Semi-artificial photosynthesis interfacing catalytic protein machinery with synthetic photocatalysts exhibits great potential in solar-to-chemical energy conversion. However, characterizing and manipulating the molecu...Semi-artificial photosynthesis interfacing catalytic protein machinery with synthetic photocatalysts exhibits great potential in solar-to-chemical energy conversion. However, characterizing and manipulating the molecular integration structure at the biotic-abiotic interface remain a challenging task. Herein,the biointerface molecular integration details of photosystem II(PSII)-semiconductor hybrids, including the PSII orientation, interfacial microdomains, and overall structure modulation, are systematically interrogated by lysine reactivity profiling mass spectrometry. We demonstrate the semiconductor surface biocompatibility is essential to the PSII self-assembly with uniform orientation and electroactive structure.Highly directional localization of PSII onto more hydrophilic Ru/Sr Ti O_(3):Rh surface exhibits less disturbance on PSII structure and electron transfer chain, beneficial to the high water splitting activity.Further, rational modification of hydrophobic Ru_(2)S_(3)/Cd S surface with biocompatible protamine can improve the hybrid O_(2)-evolving activity 83.3%. Our results provide the mechanistic understanding to the structure–activity relationship of PSII-semiconductor hybrids and contribute to their rational design in the future.展开更多
The time-resolved attenuated total reflectance-Fourier transform infrared(ATR-FTIR)spectroscopy is employed to investigate the transport mechanism of gel electrolytes by monitoring the diffusion behavior of propylene ...The time-resolved attenuated total reflectance-Fourier transform infrared(ATR-FTIR)spectroscopy is employed to investigate the transport mechanism of gel electrolytes by monitoring the diffusion behavior of propylene carbonate-lithium bis(trifluoromethylsulfonyl)imide(PC-LiTFSI)solution through poly(vinylidene fluoride-co-hexafluoropropylene)(P(VDF-HFP))films.Fickian behavior has been observed for both TFSr and PC.Higher temperature leads to faster diffusion of TFSI'and PC,which could be related to the increased free volume in P(VDF-HFP)matrix and rapid molecular movements upon heating.Various molecular interactions among LiTFSI,PC and P(VDF-HFP)have been recognized.During the diffusion process,PC molecules,in the form of small clusters,can firstly diffuse through the P(VDF-HFP)film and interact with P(VDF-HFP)by dipole-dipole interaction,acting as the plasticizer.Then,Li+diffuses into P(VDF-HFP)with the help of ion-dipole interactions between Li+and C=0 of PC.Meanwhile,TFSI-diffuses through the polymer matrix in solvation states.In addition,slight ion-dipole interactions between Li+and P(VDF-HFP)have been observed as well.Results in this work contribute to a better understanding of transport process in gel polymer electrolytes for lithium-ion batteries and support the development of improved gel polymer electrolytes by rationally regulating molecular interactions.展开更多
The molecular interaction volume model （MIVM） for a general ternary system was deduced in detail for further clarifying and understanding its general multicomponent expression. Both MIVM and the unified interaction ...The molecular interaction volume model （MIVM） for a general ternary system was deduced in detail for further clarifying and understanding its general multicomponent expression. Both MIVM and the unified interaction parameter formalism （UIPF） can be used to predict the activities of solutes and solvents in the Fe-Cr-Ni liquid alloys. But the former employs only the infinite dilute activity coefficients, and the later is not applicable without the dilute binary and ternary interaction parameters. MIVM has a certain physical meaning from the viewpoint of statistical thermodynamics, so it is an alternative for the estimation of activity coefficients of the solutes and solvents in a dilute or finite concentration metal solution where the interaction parameters are absent or their accuracies are questionable.展开更多
Constant-volume heat capacities of supercritical (SC) CO2, SC CO2-n-pentane, and SC CO2-n-heptane mixtures were determined at 308.15 K in the pressure range from 6 to 12 MPa. It was found that there is a maximum in ea...Constant-volume heat capacities of supercritical (SC) CO2, SC CO2-n-pentane, and SC CO2-n-heptane mixtures were determined at 308.15 K in the pressure range from 6 to 12 MPa. It was found that there is a maximum in each heat capacity vs pressure curve. Intermolecular interaction in the fluids was studied.展开更多
Jarzynski＇ identity （JI） method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been w...Jarzynski＇ identity （JI） method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molec- ular dynamics （SMD） simulations to dissociate the protease of human immunodeficiency type I virus （HIV-1 protease） and its inhibitors. We showed that because of intrinsic com- plexity of the ligand-receptor system, the energy barrier pre- dicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results sug- gested that the JI method is more appropriate for reconstruct- ing free energy landscape using the data taken from experi- ments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distri- bution in SMD simulations.展开更多
Recently,the potential role of vitamins in cancer therapy has attracted considerable research attention.However,the reported findings are inconsistent,with limited information on the biochemical and molecular interact...Recently,the potential role of vitamins in cancer therapy has attracted considerable research attention.However,the reported findings are inconsistent,with limited information on the biochemical and molecular interactions of different vitamins in various cancer cells.Importantly,the presence of vitamin receptors in tumor cells suggests that vitamins play a significant role in the molecular and biochemical interactions in cancers.Additionally,studies on the efficacy of vitamin supplementation and dosage levels on tumor progression and mortality risk have yielded inconsistent results.Notably,molecular and biochemical investigations have reported the function of vitamins in the proliferation,growth,and invasiveness of tumor cells,as well as in cell cycle arrest and inflammatory signaling.Additionally,different vitamins may regulate the cancer microenvironment by activating various molecular pathways.Vitamins significantly affect immunological function,antioxidant defense,inflammation,and epigenetic control,and can improve treatment outcomes by affecting cell behavior and combating stress and DNA damage.However,further research is necessary to confirm the efficacy of vitamins,establish ideal dosages,and develop effective cancer prevention and treatment plans.Individualized supplementation plans guided by medical knowledge are crucial to achieving optimal results in clinical and preclinical settings.In this review,we critically evaluated the effects of different vitamins on the risk and development of cancer.Additionally,we examined the potential of vitamin supplements to enhance the efficacy of drug therapy and counteract resistance mechanisms that often arise during cancer treatment.展开更多
Fluorinated gases(F-gases)play a vital role in the chemical industry and in the fields of air conditioning,refrigeration,health care,and organic synthesis.However,the direct emission of waste gases containing F-gases ...Fluorinated gases(F-gases)play a vital role in the chemical industry and in the fields of air conditioning,refrigeration,health care,and organic synthesis.However,the direct emission of waste gases containing F-gases into the atmosphere contributes to greenhouse effects and generates toxic substances.Developing porous materials for the energy-efficient capture,separation,and recovery of F-gases is highly desired.Recently,as a highly designable porous adsorbents,metal–organic frameworks(MOFs)exhibit excellent selective sorption performance toward F-gases,especially for the recognition and separation of different F-gases with highly similar properties,showing their great potential in F-gases control and recovery.In this review,we discuss the capture and separation of F-gases and their azeotropic,near-azeotropic,and isomeric mixtures in various application scenarios by MOFs,specifically classify and analyze molecular interaction between F-gases and MOFs,and interpret the mechanisms underlying their high performance regarding both adsorption capacity and selectivity,providing a repertoire for future materials design.Challenges faced in the transformation research roadmap of MOFs adsorbent separation technologies toward F-gases are also discussed,and areas for future research endeavors are highlighted.展开更多
Molecular interactions are crucial in diverse fields of protein folding,material science,nanotechnology,and life origins.Although mounting experimental research controls luminescent behavior by adjusting molecular int...Molecular interactions are crucial in diverse fields of protein folding,material science,nanotechnology,and life origins.Although mounting experimental research controls luminescent behavior by adjusting molecular interactions in light-emitting materials,it remains elusive to correlate microscopic molecular interactions with macroscopic luminescent behavior directly.Here,we synthesized three red luminogens with subtle structural variation and investigated the influence of molecular interactions on their luminescent behavior in solution and aggregate states.Our results indicate that strongπ-πand D-A interactions in both dilute solution(between luminogen and solvent molecules)and aggregate(between luminogens)states cause the redshift in emission,while weak interactions(e.g.,Van der Waals,C–H…π,and C–H…F interactions)enhance the quantum yield.This work provides a thoughtful investigation into the complicated influence of various molecular interactions on luminescent behavior.展开更多
An extremely simple formula to estimate the heat of formation of complexes between an ion and a polar molecule or between highly polar systems is presented.The formula is entirely electrostatic and the expression used...An extremely simple formula to estimate the heat of formation of complexes between an ion and a polar molecule or between highly polar systems is presented.The formula is entirely electrostatic and the expression used is verified by means of perturbation theory.This formula is test- ed for several ion-molecule and molecule-molecule pairs.It is also applied to estimate the heat of hydration of simple salts.展开更多
Crop production currently relies on the widespread use of agrochemicals to ensure food security.This practice is considered unsustainable,yet has no viable alternative at present.The plant microbiota can fulfil variou...Crop production currently relies on the widespread use of agrochemicals to ensure food security.This practice is considered unsustainable,yet has no viable alternative at present.The plant microbiota can fulfil various functions for its host,some of which could be the basis for developing sustainable protection and fertilization strategies for plants without relying on chemicals.To harness such functions,a detailed understanding of plant‒microbe and microbe‒microbe interactions is necessary.Among interactions within the plant microbiota,those between bacteria are the most common ones;they are not only of ecological importance but also essential for maintaining the health and productivity of the host plants.This review focuses on recent literature in this field and highlights various consequences of bacteria‒bacteria interactions under different agricultural settings.In addition,the molecular and genetic backgrounds of bacteria that facilitate such interactions are emphasized.Representative examples of commonly found bacterial metabolites with bioactive properties,as well as their modes of action,are given.Integrating our understanding of various binary interactions into complex models that encompass the entire microbiota will benefit future developments in agriculture and beyond,which could be further facilitated by artificial intelligence-based technologies.展开更多
As the two most principal active substances in the corn silk,polysaccharides and flavonoids,the mechanism of interaction between them has been a topic of intense research.This study provides an in-depth investigation ...As the two most principal active substances in the corn silk,polysaccharides and flavonoids,the mechanism of interaction between them has been a topic of intense research.This study provides an in-depth investigation of the interaction mechanism between corn silk glycans and luteoloside(LUT)and the synergistic role that result from this interaction.The interaction mechanism was evaluated by isothermal titration calorimetry(ITC)and circular dichroism(CD),and the synergistic role was evaluated by the expression of glucose transporters(GLUT-1),insulin secretion and surface plasmon resonance(SPR).CD and ITC results indicated that the interaction between CSGs and LUT mainly driven by the Cotton effects,enthalpy and entropy-driven.This interaction precipitated the formation of complexes(CSGs/LUT complexes)between corn silk glycans(CSGs)with four different molecular weights and luteoloside(LUT).Furthermore,the CSGs and LUT play a synergistic role in glucose regulation through GLUT-1 expression and insulin secretion experiments,compared to single luteoloside group.展开更多
基金supported financially by the National Key R&D Program of China(Grant No.2023YFE0111500)the National Natural Science Foundation of China(Grant Nos.52321006,T2394480,T2394484,22109143,22475196,22479131)+11 种基金the Research Grants Council of Hong Kong(CRF C4005-22YRGC Senior Research Fellowship Scheme(SRFS2223-5S01))the Joint Fund for Provincial Science and Technology R&D Program of Henan(grant no.242301420051)the Opening Project of the State Key Laboratory of Advanced Technology for Float Glass(grant no.2022KF04)the China Postdoctoral Innovative Talent Support Program(grant no.BX2021271)the China Postdoctoral Science Foundation(grant no.2022M712851)the Graduate Education Reform Project of Henan Province(Grant No.2023SJGLX136Y)the Key R&D Special Program of Henan Province(Grant No.241111242000)the Program for Science&Technology Innovation Talents in Universities of Henan Province(Grant No.25HASTIT005)the Training Plan for Young Backbone Teachers of Zhengzhou University(Grant No.2023ZDGGJS017)the Joint Research Project of Puyang ShengtongJuyuan New Materials Co.Ltd.(Grant No.20230128A)。
文摘Wide-bandgap mixed-halide perovskites,particularly CsPbIBr_(2),hold great promise for multi-junction solar cells due to their well-matched bandgap and all-inorganic material system.However,their inherent susceptibility to light-induced phase segregation(LIPS)limits efficiency and stability.In this work,we investigate the effect of three organic additives-4-cyclopentene-1,3-dione(CPD),maleimide(HPD),and 3,4-dibromo-1H-pyrrole-2,5(2H,5H)-dione(BrPD)-on LIPS in wide-bandgap CsPbIBr_(2)perovskite films.The additives form various chemical interactions,including coordination bonds,hydrogen bonds,and ionic bonds,with I^(-)and undercoordinated Pb^(2+)ions,among which BrPD has the strongest interaction.This interaction regulates crystallization and improves film morphology.The BrPD-modified films have the largest grain size and the highest light stability,suppressing LIPS,enhancing carrier transfer,and improving device performance.BrPD-modified CsPbIBr_(2)-based solar cells achieve a power conversion efficiency(PCE)of 11.34%,outperforming the control(8.96%)and other additives.Moreover,BrPDmodified devices show excellent stability,retaining 94%of their initial PCE after 60 min of continuous light exposure.This work highlights the potential of strategically selected organic additives to enhance the stability and performance of perovskite solar cells,offering valuable insights for the design of high-efficiency and long-lasting perovskite-based optoelectronic devices.
基金Project(2012CB722803) supported by the National Basic Research Program of ChinaProject(2011FA008) supported by the Key Projectof Science and Technology Program of Yunnan Province,China
文摘Based on the molecular interaction volume model （MIVM）, the activities of components of Pb Sn Sb ternary alloy were predicted. The vapo^liquid phase equilibrium of Pb-Sn-Sb alloy system was calculated using the activity coefficients of Pb Sn-Sb alloy system in the process of vacuum distillation. The calculated results show that the content of Sn in vapor phase increases with the increasing distillation temperature and content of Sn in liquid phase. However, the content of Sn in vapor phase is only 0.45% （mass fraction） while 97% in liquid phase at 1100 ℃, which shows that the separating effect is very well. Experimental investigations on the separation of Pb-Sn-Sb ternary alloy were carried out in the distillation temperature range of 1100-1300 ℃ under vacuum condition. It is found that the Sn content in vapor phase is 0.54% while 97% in liquid phase at 1100 ℃. Finally, the predicted data were compared with the experimental results showing good agreement with each other.
基金the National Natural Science Foundation of China under grant No.50764006the Applied Fundamental Research Foundation of Yunnan Province under Grant No.2006E0021M are gratefully acknowledged.
文摘A novel thermodynamic model-the molecular interaction volume model （MIVM） which can be reduced to the Flory-Huggins equation of polymer solution was employed for the prediction of component activities in the ternary molten aluminosilicate slag CaO-Al2O3-SiO2 at different temperatures. The results show that the predicted values of activity of CaO, Al2O3 and SiO2 are in reasonably agreement with experimental data in some ranges of their concentrations which are about x1 〈0.25 for CaO, x2=0.05-0.55 for Al2O3 and x3=0.03-0.85 for SiO2. This further shows that MIVM requires only two binary parameters for each sub-binary system to predict activities of all components in a multicomponent solution and is the superior alternative in a molten slag.
基金This work was supported bv the Joint Fund of the National Natural Science Foundation of China and Baoshan Steel Complex of Shanghai under Crarit No.50274039.
文摘The coordination numbers in the molecular interaction volume model (MIVM) can be calculated from the commonphysical quantities of pure liquid metals. A notable feature of the model lie in its capability to predict the ther-modynamic properties of solutes in the Zn-Pb-In and Zn-Sn-Cd-Pb dilute solutions using only the binary infinitedilute activity coefficients, and the predicted values are in good agreement with the experimental data of the dilutesolutions.
基金the National Natural Science Foundation ofChina (No.50764006)Young Foundation of Kunming University of Science and Tech-nology (No.KKZ200727021)the Applied Fundamental Research Foundation ofYunnan Province (Nos.2007E039M and 2006E0021M).
文摘The mixing enthalpies of 23 binary liquid alloys are calculated by molecular interaction volume model （MIVM）, which is a two-parameter model with the partial molar infinite dilute mixing enthalpies. The predicted values are in agreement with the experimental data and then indicate that the model is reliable and convenient.
基金Supported by the grant of the National High Technology R and D Program of China No. 2002AA231051the grant of the Science and Technology Program of Zhejiang Province No. 011103001
文摘AIM: To describe molecules or genes interaction between hepatitis B viruses (HBV) and host, for understanding how virus' and host's genes and molecules are networked to form a biological system and for perceiving mechanism of HBV infection.METHODS: The knowledge of HBV infection-related reactions was organized into various kinds of pathways with carefully drawn graphs in HBVPathDB. Pathway information is stored with relational database management system (DBMS), which is currently the most efficient way to manage large amounts of data and query is implemented with powerful Structured Query Language (SQL). The search engine is written using Personal Home Page (PHP) with SQL embedded and web retrieval interface is developed for searching with Hypertext Markup Language (HTML).RESULTS: We present the first version of HBVPathDB,which is a HBV infection-related molecular interaction network database composed of 306 pathways with 1050molecules involved. With carefully drawn graphs, pathway information stored in HBVPathDB can be browsed in an intuitive way. We develop an easy-to-use interface for flexible accesses to the details of database. Convenient software is implemented to query and browse the pathway information of HBVPathDB. Four search page layout options-category search, gene search, description search,unitized search-are supported by the search engine ofthe database. The database is freely available at http://www.bio-inf, net/HBVPathDB/HBV/.CONCLUSION: The conventional perspective HBVPathDB have already contained a considerable amount of pathway information with HBV infection related, which is suitable for in-depth analysis of molecular interaction network of virus and host. HBVPathDB integrates pathway data-sets with convenient software for query, browsing,visualization, that provides users more opportunity to identify regulatory key molecules as potential drug targets and to explore the possible mechanism of HBV infection based on gene expression datasets.
基金Project(2012CB722803) supported by the Key Project of National Basic Research and Development Program of ChinaProject(2011FA008)supported by the Key Project of Science and Technology Program of Yunnan Province,China
文摘The activity of components of Sn-Zn binary alloy system was predicted based on the molecular interaction volume model （MIVM）. The calculated values are in good agreement with available experimental data of activities, which indicates that this model is of stability and reliability because the MIVM has a good physical basis. The vapor-liquid phase equilibrium of Sn-Zn alloy system in vacuum distillation was calculated as a function of the activity coefficient. The results show that the content of Sn in vapor phase is 4.2x 10-7 （mass fraction） while in liquid phase it is 90% （mass fraction） at 1 073 K, and the content of Sn in vapor phase increases with increasing the melt temperature and content of Sn in liquid phase. Vacuum distillation experiments were carried out on Sn-Zn alloy for the proper interpretation of the results of the MIVM in the temperature range of 973-1 273 K under pressures of 15-200 Pa. The experimental results show that the content of Sn in vapor phase is 5x 10 6 （mass fraction） while in liquid phase it is 90% （mass fraction） under the operational condition of 1 073 K, 100 rain and 15 Pa. The experimental results are in good agreement with the predicted values of the MIVM for Zn-Sn binary alloy system.
基金This work was supported by the National Natural Science Foundation of China （No.21106011 and No.21276034） and the Program of Science and Technology of Liaoning Province （No.201602058）, and China Scholarship Council.
文摘Molecular interactions of the ternary mixtures of 1-butyl-3-methylimidazolium chloride （[C4C1im]Cl）-water-2,6-dimethoxyphenol （2,6-DMP, a phenolic monomer lignin model compound） were investigated in comparison with the [C4C1im]Cl-water binary systems through attenuated total reflection infrared spectroscopy. Results indicated that the microstructures of water and [C4C1im]Cl changed with varying mole fraction of [C4C1im]Cl （xIL） from 0.01 to 1.0. This change was mainly attributed to the interactions of [C4C1im]Cl-water and the self-aggregation of [C4C1im]Cl through hydrogen bonding. The band shifts of C-H on imidazolium ring and the functional groups in 2,6-DMP indicated that the occurrence of intermolecular interactions by different mechanisms （i.e., hydrogen bonding or π-π stacking） resulted in 2,6-DMP dissolution. In the case of xIL=0.12, the slightly hydrogen-bonded water was fully destroyed and [C4C1im]Cl existed in the form of hydrated ion pairs. Interestingly, the maximum 2,6-DMP solubility （238.5 g/100 g） was achieved in this case. The interactions and microstructures of [C4C1im]Cl-water mixtures influenced the dissolution behavior of 2,6-DMP.
基金Supported by the National Natural Science Foundation of China(Nos.21006130,20806095)
文摘The mother liquor for preparing industrial HCN was investigated, to analyze the side-products’ structure and influence of molecular interactions of side-products with glycine and solvent on the glycine’s crystallization process. The side-products（SPs） were super-branched oligmers with plenty of hydrophilic groups, which could affect the crystallization process by interactions such as hydrogen bond. Alcohol-water mixed solvent with different polyols could be used to weaken the SPs-glycine interaction and strengthen the SPs-water interaction, which help to improve the crystallization efficiency and purity. After optimization, SPs’ mass fraction in glycine could be reduced by 80% and the morphology of crystal particles could also be improved.
基金the financial supported by National Key R&D Program of China,China(2019YFE0119300)the National Natural Science Foundation of China,China(32088101,91853101,and 22075280)+2 种基金the Original Innovation Project of CAS,China(ZDBSLY-SLH032)the Excellent Young Scientist Grant of Liaoning Province,China(2019-YQ-07)the grant from DICP(DICPI202007)。
文摘Semi-artificial photosynthesis interfacing catalytic protein machinery with synthetic photocatalysts exhibits great potential in solar-to-chemical energy conversion. However, characterizing and manipulating the molecular integration structure at the biotic-abiotic interface remain a challenging task. Herein,the biointerface molecular integration details of photosystem II(PSII)-semiconductor hybrids, including the PSII orientation, interfacial microdomains, and overall structure modulation, are systematically interrogated by lysine reactivity profiling mass spectrometry. We demonstrate the semiconductor surface biocompatibility is essential to the PSII self-assembly with uniform orientation and electroactive structure.Highly directional localization of PSII onto more hydrophilic Ru/Sr Ti O_(3):Rh surface exhibits less disturbance on PSII structure and electron transfer chain, beneficial to the high water splitting activity.Further, rational modification of hydrophobic Ru_(2)S_(3)/Cd S surface with biocompatible protamine can improve the hybrid O_(2)-evolving activity 83.3%. Our results provide the mechanistic understanding to the structure–activity relationship of PSII-semiconductor hybrids and contribute to their rational design in the future.
基金the National Natural Science Foundation of China(No.21803010,21991123 and 51733003)the Shanghai Sailing Program(No.18FY1401100).
文摘The time-resolved attenuated total reflectance-Fourier transform infrared(ATR-FTIR)spectroscopy is employed to investigate the transport mechanism of gel electrolytes by monitoring the diffusion behavior of propylene carbonate-lithium bis(trifluoromethylsulfonyl)imide(PC-LiTFSI)solution through poly(vinylidene fluoride-co-hexafluoropropylene)(P(VDF-HFP))films.Fickian behavior has been observed for both TFSr and PC.Higher temperature leads to faster diffusion of TFSI'and PC,which could be related to the increased free volume in P(VDF-HFP)matrix and rapid molecular movements upon heating.Various molecular interactions among LiTFSI,PC and P(VDF-HFP)have been recognized.During the diffusion process,PC molecules,in the form of small clusters,can firstly diffuse through the P(VDF-HFP)film and interact with P(VDF-HFP)by dipole-dipole interaction,acting as the plasticizer.Then,Li+diffuses into P(VDF-HFP)with the help of ion-dipole interactions between Li+and C=0 of PC.Meanwhile,TFSI-diffuses through the polymer matrix in solvation states.In addition,slight ion-dipole interactions between Li+and P(VDF-HFP)have been observed as well.Results in this work contribute to a better understanding of transport process in gel polymer electrolytes for lithium-ion batteries and support the development of improved gel polymer electrolytes by rationally regulating molecular interactions.
基金This work was supported by the Joint Fund of the National Natural Science Foundation of China the Shanghai Baoshan Steel Complex under Grant No. 50274039.
文摘The molecular interaction volume model （MIVM） for a general ternary system was deduced in detail for further clarifying and understanding its general multicomponent expression. Both MIVM and the unified interaction parameter formalism （UIPF） can be used to predict the activities of solutes and solvents in the Fe-Cr-Ni liquid alloys. But the former employs only the infinite dilute activity coefficients, and the later is not applicable without the dilute binary and ternary interaction parameters. MIVM has a certain physical meaning from the viewpoint of statistical thermodynamics, so it is an alternative for the estimation of activity coefficients of the solutes and solvents in a dilute or finite concentration metal solution where the interaction parameters are absent or their accuracies are questionable.
文摘Constant-volume heat capacities of supercritical (SC) CO2, SC CO2-n-pentane, and SC CO2-n-heptane mixtures were determined at 308.15 K in the pressure range from 6 to 12 MPa. It was found that there is a maximum in each heat capacity vs pressure curve. Intermolecular interaction in the fluids was studied.
基金supported by the National Science Foundation of China (10732050,10872115 and 11025208)Excellent Young Scholars Research Fund of Beijing Institute of Technology
文摘Jarzynski＇ identity （JI） method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molec- ular dynamics （SMD） simulations to dissociate the protease of human immunodeficiency type I virus （HIV-1 protease） and its inhibitors. We showed that because of intrinsic com- plexity of the ligand-receptor system, the energy barrier pre- dicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results sug- gested that the JI method is more appropriate for reconstruct- ing free energy landscape using the data taken from experi- ments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distri- bution in SMD simulations.
文摘Recently,the potential role of vitamins in cancer therapy has attracted considerable research attention.However,the reported findings are inconsistent,with limited information on the biochemical and molecular interactions of different vitamins in various cancer cells.Importantly,the presence of vitamin receptors in tumor cells suggests that vitamins play a significant role in the molecular and biochemical interactions in cancers.Additionally,studies on the efficacy of vitamin supplementation and dosage levels on tumor progression and mortality risk have yielded inconsistent results.Notably,molecular and biochemical investigations have reported the function of vitamins in the proliferation,growth,and invasiveness of tumor cells,as well as in cell cycle arrest and inflammatory signaling.Additionally,different vitamins may regulate the cancer microenvironment by activating various molecular pathways.Vitamins significantly affect immunological function,antioxidant defense,inflammation,and epigenetic control,and can improve treatment outcomes by affecting cell behavior and combating stress and DNA damage.However,further research is necessary to confirm the efficacy of vitamins,establish ideal dosages,and develop effective cancer prevention and treatment plans.Individualized supplementation plans guided by medical knowledge are crucial to achieving optimal results in clinical and preclinical settings.In this review,we critically evaluated the effects of different vitamins on the risk and development of cancer.Additionally,we examined the potential of vitamin supplements to enhance the efficacy of drug therapy and counteract resistance mechanisms that often arise during cancer treatment.
基金funded by the National Key Research and Development Program of China(2022YFE0110500)National Natural Science Foundation of China(22376161,52373154,52103181)+1 种基金the Fundamental Research Funds for the Central Universities of Chinathe Interdisciplinary Project in Environmental Science and Engineering of Tongji University(2023-3-YB-02)。
文摘Fluorinated gases(F-gases)play a vital role in the chemical industry and in the fields of air conditioning,refrigeration,health care,and organic synthesis.However,the direct emission of waste gases containing F-gases into the atmosphere contributes to greenhouse effects and generates toxic substances.Developing porous materials for the energy-efficient capture,separation,and recovery of F-gases is highly desired.Recently,as a highly designable porous adsorbents,metal–organic frameworks(MOFs)exhibit excellent selective sorption performance toward F-gases,especially for the recognition and separation of different F-gases with highly similar properties,showing their great potential in F-gases control and recovery.In this review,we discuss the capture and separation of F-gases and their azeotropic,near-azeotropic,and isomeric mixtures in various application scenarios by MOFs,specifically classify and analyze molecular interaction between F-gases and MOFs,and interpret the mechanisms underlying their high performance regarding both adsorption capacity and selectivity,providing a repertoire for future materials design.Challenges faced in the transformation research roadmap of MOFs adsorbent separation technologies toward F-gases are also discussed,and areas for future research endeavors are highlighted.
基金supported by the National Natural Science Foundation of China(21788102,52003228)the Innovation and Technology Commission(ITC-CNERC14SC01)+1 种基金the Research Grants Council of Hong Kong(16307020,C6009-17G,C6014-20W,and N-HKUST609/19)the Natural Science Foundation of Guangdong Province(2019B121205012)。
文摘Molecular interactions are crucial in diverse fields of protein folding,material science,nanotechnology,and life origins.Although mounting experimental research controls luminescent behavior by adjusting molecular interactions in light-emitting materials,it remains elusive to correlate microscopic molecular interactions with macroscopic luminescent behavior directly.Here,we synthesized three red luminogens with subtle structural variation and investigated the influence of molecular interactions on their luminescent behavior in solution and aggregate states.Our results indicate that strongπ-πand D-A interactions in both dilute solution(between luminogen and solvent molecules)and aggregate(between luminogens)states cause the redshift in emission,while weak interactions(e.g.,Van der Waals,C–H…π,and C–H…F interactions)enhance the quantum yield.This work provides a thoughtful investigation into the complicated influence of various molecular interactions on luminescent behavior.
文摘An extremely simple formula to estimate the heat of formation of complexes between an ion and a polar molecule or between highly polar systems is presented.The formula is entirely electrostatic and the expression used is verified by means of perturbation theory.This formula is test- ed for several ion-molecule and molecule-molecule pairs.It is also applied to estimate the heat of hydration of simple salts.
基金supported by the National Key Research and Development Program of China(No.2022YFD1400100)the Natural Science Foundation of Zhejiang Province(No.LZ23C140004)+1 种基金the National Natural Science Foundation of China(No.32172356)the China Agriculture Research System(No.CARS-3-1-15)。
文摘Crop production currently relies on the widespread use of agrochemicals to ensure food security.This practice is considered unsustainable,yet has no viable alternative at present.The plant microbiota can fulfil various functions for its host,some of which could be the basis for developing sustainable protection and fertilization strategies for plants without relying on chemicals.To harness such functions,a detailed understanding of plant‒microbe and microbe‒microbe interactions is necessary.Among interactions within the plant microbiota,those between bacteria are the most common ones;they are not only of ecological importance but also essential for maintaining the health and productivity of the host plants.This review focuses on recent literature in this field and highlights various consequences of bacteria‒bacteria interactions under different agricultural settings.In addition,the molecular and genetic backgrounds of bacteria that facilitate such interactions are emphasized.Representative examples of commonly found bacterial metabolites with bioactive properties,as well as their modes of action,are given.Integrating our understanding of various binary interactions into complex models that encompass the entire microbiota will benefit future developments in agriculture and beyond,which could be further facilitated by artificial intelligence-based technologies.
基金The Chinese Academy of Sciences:KFJ-BRP-007-019,the authors declare no competing interests.
文摘As the two most principal active substances in the corn silk,polysaccharides and flavonoids,the mechanism of interaction between them has been a topic of intense research.This study provides an in-depth investigation of the interaction mechanism between corn silk glycans and luteoloside(LUT)and the synergistic role that result from this interaction.The interaction mechanism was evaluated by isothermal titration calorimetry(ITC)and circular dichroism(CD),and the synergistic role was evaluated by the expression of glucose transporters(GLUT-1),insulin secretion and surface plasmon resonance(SPR).CD and ITC results indicated that the interaction between CSGs and LUT mainly driven by the Cotton effects,enthalpy and entropy-driven.This interaction precipitated the formation of complexes(CSGs/LUT complexes)between corn silk glycans(CSGs)with four different molecular weights and luteoloside(LUT).Furthermore,the CSGs and LUT play a synergistic role in glucose regulation through GLUT-1 expression and insulin secretion experiments,compared to single luteoloside group.
