Sodium-ion batteries have emerged as promising alternatives to lithium-ion batteries due to their abundant raw material reserves,low cost,enhanced safety,and environmental sustainability.Na_(2)Fe_(2)OS_(2),featuring a...Sodium-ion batteries have emerged as promising alternatives to lithium-ion batteries due to their abundant raw material reserves,low cost,enhanced safety,and environmental sustainability.Na_(2)Fe_(2)OS_(2),featuring a layered anti-perovskite structure,has attracted significant interest for its high capacity and facile synthesis.In this study,density functional theory calculations were performed to systematically investigate the phase stability,ionic conductivity,and voltage characteristics of Na_(2)Fe_(2)OS_(2)as a model system for anti-perovskite layered cathode materials.The compound exhibits excellent phase stability,and its equilibrium potential was calculated for the series Na_(x)Fe_(2)OCh_(2)(0<±<2)(where Ch represents chalcogenides).Naion transport analysis using the climbing image nudged elastic band method reveals a relatively low migration barrier(~0.47eV)along a dingonal pathway,indicating efficient Na^(+)mobility.To expand the materials design space,we systematically explored the effects of substituting Fe with various transition metals and replacing S with Se in NaaTM_(2)OCh_(2)structures.Among the variants studied,Na_(2)Mn_(2)OS_(2) demonstrates the most favorable combination of high voltage(~2.51V),robust phase stability,and superior energy density(~427 W-h/kg).This comprehensive comparison of transition metal substitutions provides vnluable insights for the rational design and experimental development of next-generation anti-perovskite layered cathode materials for sodium-ion batteries.展开更多
We detail some of the understudied aspects of the flow inside and around the Hexactinellid Sponge Euplectella aspergillum.By leveraging the flexibility of the Lattice Boltzmann Method,High Performance Computing simula...We detail some of the understudied aspects of the flow inside and around the Hexactinellid Sponge Euplectella aspergillum.By leveraging the flexibility of the Lattice Boltzmann Method,High Performance Computing simulations are performed to dissect the complex conditions corresponding to the actual environment at the bottom of the ocean,at depths between 100 and 1,000 m.These large-scale simulations unveil potential clues on the evolutionary adaptations of these deep-sea sponges in response to the surrounding fluid flow,and they open the path to future investigations at the interface between physics,engineering and biology.展开更多
Metastable phase in tungsten film is of great interests in recent years due to its giant spin Hall effects,however,little information has been known on its nucleation,growth and phase transformation.In this paper,a 90...Metastable phase in tungsten film is of great interests in recent years due to its giant spin Hall effects,however,little information has been known on its nucleation,growth and phase transformation.In this paper,a 900 nm-thick tungsten film with double-layer structure(α-W underlayer andβ-W above it)was produced on SiO_(2)/Si substrate by high vacuum magnetron sputtering at room temperature.The structural properties ofβ-W were systemically investigated by X-ray diffraction,transmission electron microscopy,thermodynamic calculation,first-principle and phase-field simulations.It is found that theβ-W nucleation is energetically favoured on the SiO_(2)surface compared to theα-W one.As the film thickening proceeds,β-W[211]turns to be preferred direction of growth owing to the elastic strain energy minimization,which is verified by phase-field simulations.Moreover,theβ→αphase transformation takes place near the film-substrate interface while the rest of the film keeps theβ-W phase,leading to a doublelayer structure.This localized phase transition is induced by lower Gibbs free energy ofα-W phase at larger grain sizes,which can be confirmed by thermodynamic calculation.Further in-situ heating TEM analysis of the as-deposited film reveals that theβ→αphase transformation is fulfilled byα/βinterface propagation rather than local atomic rearrangements.Our findings offer valuable insights into the intrinsic properties of metastable phase in tungsten.展开更多
The coastal marine habitats are often characterized by high biological activity. Therefore, monitoring programs and conservation plans of coastal environments are needed. So, in order to contribute to decision making ...The coastal marine habitats are often characterized by high biological activity. Therefore, monitoring programs and conservation plans of coastal environments are needed. So, in order to contribute to decision making process of the Brazilian Information System of Coastal Management, this paper presents a preliminary analysis of the effects of simulated deletions of individual organisms within a planktonic network as knowledge acquisition platform. An in situ scanning flow cytometer was used to data acquisition. A static and undirected food web is generated and represented by a fuzzy graph structure. Our results show through a series of indices the main changes of these networks. It was also verified similar traits and properties with other food webs found in the literature.展开更多
Driven by the potential applications of ionic liquid(IL)flow for charging graphene-based surfaces in many emerging technologies,recent research efforts have focused on understanding ion dynamics and structuring at IL...Driven by the potential applications of ionic liquid(IL)flow for charging graphene-based surfaces in many emerging technologies,recent research efforts have focused on understanding ion dynamics and structuring at IL–graphene interfaces.Here,graphene colloid probe(GrP)atomic force microscopy(AFM)was used to probe the dynamics and ion structuring of 1-butyl-3-methylimidazolium tetrafluoroborate at graphene surfaces under various bias voltages.In particular,the AFM-measured nanofriction provides a good measure of the dynamic properties of the ILs at graphene surfaces.Compared with the IL at the unbiased graphene surface(0 V),the charged graphene surfaces with either negative(-1,-2 V)or positive(+1,+2 V)voltages favor a reduction in the friction coefficient by the IL.A higher magnitude of the bias voltage applied on the graphene surface with either sign(-2 or+2 V)results in a smaller friction coefficient than that at -1 and+1 V.In combination with the AFM-probed contact stiffness,adhesion forces,and ion structuring force curves with an ion orientational distribution according to molecular dynamics(MD)simulations,we discovered that the unbiased graphene surface(0 V)possesses randomly structured IL ions and that the graphene colloid probe is more likely to become stuck,resulting in more energy dissipation to contribute to a larger friction coefficient.Biasing of the graphene surface under either negative or positive voltages resulted in uniformly arranged ions,which produced a more ordered ion structure and,thus,a smoother sliding plane to reduce the friction coefficient.Electrochemical impedance spectroscopy(EIS)for the IL with graphene as an electrode demonstrated a greater ionic conductivity in the IL paired with the biased graphene than in the unbiased one,implying faster ion movement at the charged graphene,which is beneficial for reducing the friction coefficient.展开更多
Ti-6Al-4V is a benchmark Ti alloy. Laser wire additive manufacturing(LWAM) offers advanced manufacturing capability to the alloy for applications possibly including exploration of outer space. As a typical multiple-va...Ti-6Al-4V is a benchmark Ti alloy. Laser wire additive manufacturing(LWAM) offers advanced manufacturing capability to the alloy for applications possibly including exploration of outer space. As a typical multiple-variable process, LWAM is complex, which, however, can be analyzed, predicated or even optimized by artificial intelligence(AI) methods such as machine learning(ML). In this study, printing parameters of the Ti-6Al-4V is firstly optimized using single-track-single-layer experiments, and then single-track-multiple-layer samples are printed, whose properties in terms of hardness and compressive strength are analyzed subsequently by both experiments and ML. The two ML approaches, artificial neural network(ANN) and support vector machine(SVM), are employed to predict the experimental results, whose coefficients of determination R2 show good values. Further optimized properties are realized by adopting genetic algorithm(GA) and simulated annealing(SA) approaches, which contribute to high mechanical properties achieved, for instance, an engineering compressive strength of about 1694 MPa. The results here indicate that important mechanical properties of the LWAM-prepared Ti alloys can be well predicted and enhanced using suitable ML approaches.展开更多
P2-type layered Ni–Mn-based oxides are vital cathode materials for sodiumion batteries(SIBs)due to their high discharge capacity and working voltage.However,they suffer from the detrimental P2→O_(2) phase transition...P2-type layered Ni–Mn-based oxides are vital cathode materials for sodiumion batteries(SIBs)due to their high discharge capacity and working voltage.However,they suffer from the detrimental P2→O_(2) phase transition induced by the O^(2-)−O^(2-)−electrostatic repulsion upon high-voltage charge,which leads to rapid capacity fade.Herein,we construct a P2-type Ni–Mn-based layered oxide cathode with a core-shell structure(labeled as NM–Mg–CS).The P2-Na_(0.67)[Ni_(0.25)Mn_(0.75)]O_(2)(NM)core is enclosed by the robust P2-Na_(0.67)[Ni_(0.21)Mn_(0.71)Mg_(0.08)]O_(2)(NM–Mg)shell.The NM–Mg–CS exhibits the phase-transition-free character with mitigated volume change because the confinement effect of shell is conductive to inhibit the irreversible phase transition of the core material.As a result,it drives a high capacity retention of 81%after 1000 cycles at 5 C with an initial capacity of 78mA h/g.And the full cell with the NM–Mg–CS cathode and hard carbon anode delivers stable capacities over 250 cycles.The successful construction of the core-shell structure in P2-type layered oxides sheds light on the development of high-capacity and long-life cathode materials for SIBs.展开更多
Crystal structure, which is generally determined by the composition, ionic radius and valence state of constituent elements, plays a significant role in the material’s fundamental properties such as optical, electron...Crystal structure, which is generally determined by the composition, ionic radius and valence state of constituent elements, plays a significant role in the material’s fundamental properties such as optical, electronic, and mechanical characters. The manipulation of the crystal structure through compositional engineering, and understanding the relationship between crystal structure and properties are essential for the development of materials.展开更多
The web is an extremely dynamic world where information is updated even every second. A web information monitoring system fetches information from the web continuously and finds changes by compar- ing two versions of ...The web is an extremely dynamic world where information is updated even every second. A web information monitoring system fetches information from the web continuously and finds changes by compar- ing two versions of the same page. The updating of a specific web page is modeled as a Poisson process with parameter to indicate the change frequency. As the amount of computing resources is limited, it is nec- essary to find some policies for reducing the overall change-detection time. Different allocation schemas are evaluated experimentally to find out which one is the most suitable for the web information monitoring prob- lem. The experimental data shows the runtime characteristics of the overall system performance and the re- lationship to the total amount of resources.展开更多
In situ changes in the nanofriction and microstructures of ionic liquids(ILs)on uncharged and charged surfaces have been investigated using colloid probe atomic force microscopy(AFM)and molecular dynamic(MD)simulation...In situ changes in the nanofriction and microstructures of ionic liquids(ILs)on uncharged and charged surfaces have been investigated using colloid probe atomic force microscopy(AFM)and molecular dynamic(MD)simulations.Two representative ILs,[BMIM][BF_(4)](BB)and[BMIM][PF_(6)](BP),containing a common cation,were selected for this study.The torsional resonance frequency was captured simultaneously when the nanoscale friction force was measured at a specified normal load;and it was regarded as a measure of the contact stiffness,reflecting in situ changes in the IL microstructures.A higher nanoscale friction force was observed on uncharged mica and highly oriented pyrolytic graphite(HOPG)surfaces when the normal load increased;additionally,a higher torsional resonance frequency was detected,revealing a higher contact stiffness and a more ordered IL layer.The nanofriction of ILs increased at charged HOPG surfaces as the bias voltage varied from 0 to 8 V or from 0 to−8 V.The simultaneously recorded torsional resonance frequency in the ILs increased with the positive or negative bias voltage,implying a stiffer IL layer and possibly more ordered ILs under these conditions.MD simulation reveals that the[BMIM]+imidazolium ring lies parallel to the uncharged surfaces preferentially,resulting in a compact and ordered IL layer.This parallel“sleeping”structure is more pronounced with the surface charging of either sign,indicating more ordered ILs,thereby substantiating the AFM-detected stiffer IL layering on the charged surfaces.Our in situ observations of the changes in nanofriction and microstructures near the uncharged and charged surfaces may facilitate the development of IL-based applications,such as lubrication and electrochemical energy storage devices,including supercapacitors and batteries.展开更多
This paper reports the first universal and versatile database on aggregate materials for the field of aggregate science research.At the current stage,the database(http://119.91.135.188:8080/)contains over 1000 entries...This paper reports the first universal and versatile database on aggregate materials for the field of aggregate science research.At the current stage,the database(http://119.91.135.188:8080/)contains over 1000 entries of organic aggregate material systems(mainly luminescent systems at the current stage)with a unique data structure which is designed particularly for aggregate materials and containing the photophysics and physicochemical properties of the compounds in different statuses of aggregation,including dilute solution form,pristine solid-state,stable crystalline,and nanoaggregates formed in solvents.The web-based interface of the database provided functions to index,search,manipulate,fetch and deposit data entries.In addition,a background calculation service optimizes the chemical structure of new entries on different levels of accuracies.The database also provided background API for interactive developments of prediction or regression models based on machine-learning algorithms.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.12404264 and 22209067)Shenzhen Basic Research Program(Natural Science Foundation)Key Project of Basic Research(Grant No.JCYJ20241202123916023)Shenzhen Science and Technology Program(Grant No.KQTD20200820113047086)。
文摘Sodium-ion batteries have emerged as promising alternatives to lithium-ion batteries due to their abundant raw material reserves,low cost,enhanced safety,and environmental sustainability.Na_(2)Fe_(2)OS_(2),featuring a layered anti-perovskite structure,has attracted significant interest for its high capacity and facile synthesis.In this study,density functional theory calculations were performed to systematically investigate the phase stability,ionic conductivity,and voltage characteristics of Na_(2)Fe_(2)OS_(2)as a model system for anti-perovskite layered cathode materials.The compound exhibits excellent phase stability,and its equilibrium potential was calculated for the series Na_(x)Fe_(2)OCh_(2)(0<±<2)(where Ch represents chalcogenides).Naion transport analysis using the climbing image nudged elastic band method reveals a relatively low migration barrier(~0.47eV)along a dingonal pathway,indicating efficient Na^(+)mobility.To expand the materials design space,we systematically explored the effects of substituting Fe with various transition metals and replacing S with Se in NaaTM_(2)OCh_(2)structures.Among the variants studied,Na_(2)Mn_(2)OS_(2) demonstrates the most favorable combination of high voltage(~2.51V),robust phase stability,and superior energy density(~427 W-h/kg).This comprehensive comparison of transition metal substitutions provides vnluable insights for the rational design and experimental development of next-generation anti-perovskite layered cathode materials for sodium-ion batteries.
基金G.F.acknowledges CINECA computational grant ISCRA-B IsB17–SPONGES,no.HP10B9ZOKQ and,partially,the support of PRIN projects CUP E82F16003010006(principal investigator,G.F.for the Tor Vergata Research Unit)and CUP E84I19001020006(principal investigator,G.Bella)support from the European Research Council under the Horizon 2020 Programme advanced grant agreement no.739964(‘COPMAT’)M.P.acknowledges the support of the National Science Foundation under grant no.CMMI 1901697.
文摘We detail some of the understudied aspects of the flow inside and around the Hexactinellid Sponge Euplectella aspergillum.By leveraging the flexibility of the Lattice Boltzmann Method,High Performance Computing simulations are performed to dissect the complex conditions corresponding to the actual environment at the bottom of the ocean,at depths between 100 and 1,000 m.These large-scale simulations unveil potential clues on the evolutionary adaptations of these deep-sea sponges in response to the surrounding fluid flow,and they open the path to future investigations at the interface between physics,engineering and biology.
基金financially supported by the National Natural Science Foundation of China(Nos.51904015 and 51534009)the General Program of Science and Technology Development Project of Beijing Municipal Education Commission(No.KM202010005008)+1 种基金the National Natural Science Fund for Innovative Research Groups(No.51621003)the Beijing Municipal Great Wall Scholar Training Plan Project(No.CIT&TCD20190307)。
文摘Metastable phase in tungsten film is of great interests in recent years due to its giant spin Hall effects,however,little information has been known on its nucleation,growth and phase transformation.In this paper,a 900 nm-thick tungsten film with double-layer structure(α-W underlayer andβ-W above it)was produced on SiO_(2)/Si substrate by high vacuum magnetron sputtering at room temperature.The structural properties ofβ-W were systemically investigated by X-ray diffraction,transmission electron microscopy,thermodynamic calculation,first-principle and phase-field simulations.It is found that theβ-W nucleation is energetically favoured on the SiO_(2)surface compared to theα-W one.As the film thickening proceeds,β-W[211]turns to be preferred direction of growth owing to the elastic strain energy minimization,which is verified by phase-field simulations.Moreover,theβ→αphase transformation takes place near the film-substrate interface while the rest of the film keeps theβ-W phase,leading to a doublelayer structure.This localized phase transition is induced by lower Gibbs free energy ofα-W phase at larger grain sizes,which can be confirmed by thermodynamic calculation.Further in-situ heating TEM analysis of the as-deposited film reveals that theβ→αphase transformation is fulfilled byα/βinterface propagation rather than local atomic rearrangements.Our findings offer valuable insights into the intrinsic properties of metastable phase in tungsten.
文摘The coastal marine habitats are often characterized by high biological activity. Therefore, monitoring programs and conservation plans of coastal environments are needed. So, in order to contribute to decision making process of the Brazilian Information System of Coastal Management, this paper presents a preliminary analysis of the effects of simulated deletions of individual organisms within a planktonic network as knowledge acquisition platform. An in situ scanning flow cytometer was used to data acquisition. A static and undirected food web is generated and represented by a fuzzy graph structure. Our results show through a series of indices the main changes of these networks. It was also verified similar traits and properties with other food webs found in the literature.
基金the Science Fund of Shandong Laboratory of Advanced Materials and Green Manufacturing at Yantai(No.AMGM2024F18)funding from the China Postdoctoral Science Foundation and the National Natural Science Foundation of China(No.21838004)+2 种基金the Center of Analytical Facilities,Nanjing University of Science and Technology,for supporting the AFM measurementssupport from the Postgraduate Research&Practice Innovation Program of Jiangsu Provincethe financial support from the Swedish Research Council(No.2018-04133).
文摘Driven by the potential applications of ionic liquid(IL)flow for charging graphene-based surfaces in many emerging technologies,recent research efforts have focused on understanding ion dynamics and structuring at IL–graphene interfaces.Here,graphene colloid probe(GrP)atomic force microscopy(AFM)was used to probe the dynamics and ion structuring of 1-butyl-3-methylimidazolium tetrafluoroborate at graphene surfaces under various bias voltages.In particular,the AFM-measured nanofriction provides a good measure of the dynamic properties of the ILs at graphene surfaces.Compared with the IL at the unbiased graphene surface(0 V),the charged graphene surfaces with either negative(-1,-2 V)or positive(+1,+2 V)voltages favor a reduction in the friction coefficient by the IL.A higher magnitude of the bias voltage applied on the graphene surface with either sign(-2 or+2 V)results in a smaller friction coefficient than that at -1 and+1 V.In combination with the AFM-probed contact stiffness,adhesion forces,and ion structuring force curves with an ion orientational distribution according to molecular dynamics(MD)simulations,we discovered that the unbiased graphene surface(0 V)possesses randomly structured IL ions and that the graphene colloid probe is more likely to become stuck,resulting in more energy dissipation to contribute to a larger friction coefficient.Biasing of the graphene surface under either negative or positive voltages resulted in uniformly arranged ions,which produced a more ordered ion structure and,thus,a smoother sliding plane to reduce the friction coefficient.Electrochemical impedance spectroscopy(EIS)for the IL with graphene as an electrode demonstrated a greater ionic conductivity in the IL paired with the biased graphene than in the unbiased one,implying faster ion movement at the charged graphene,which is beneficial for reducing the friction coefficient.
文摘Ti-6Al-4V is a benchmark Ti alloy. Laser wire additive manufacturing(LWAM) offers advanced manufacturing capability to the alloy for applications possibly including exploration of outer space. As a typical multiple-variable process, LWAM is complex, which, however, can be analyzed, predicated or even optimized by artificial intelligence(AI) methods such as machine learning(ML). In this study, printing parameters of the Ti-6Al-4V is firstly optimized using single-track-single-layer experiments, and then single-track-multiple-layer samples are printed, whose properties in terms of hardness and compressive strength are analyzed subsequently by both experiments and ML. The two ML approaches, artificial neural network(ANN) and support vector machine(SVM), are employed to predict the experimental results, whose coefficients of determination R2 show good values. Further optimized properties are realized by adopting genetic algorithm(GA) and simulated annealing(SA) approaches, which contribute to high mechanical properties achieved, for instance, an engineering compressive strength of about 1694 MPa. The results here indicate that important mechanical properties of the LWAM-prepared Ti alloys can be well predicted and enhanced using suitable ML approaches.
基金supported by the National Natural Science Foundation of China(Nos.22121005 and 52072186)Open Foundation of Shanghai Jiao Tong University Shaoxing Research Institute of Renewable Energy and Molecular Engineering(No.JDSX2023003)+1 种基金the National Key Research and Development Program of China(Nos.2022YFB2402200 and 2019YFA0705600)the Fundamental Research Funds for the Central Universities of China(Nos.63233017,63231002,and 63231198).
文摘P2-type layered Ni–Mn-based oxides are vital cathode materials for sodiumion batteries(SIBs)due to their high discharge capacity and working voltage.However,they suffer from the detrimental P2→O_(2) phase transition induced by the O^(2-)−O^(2-)−electrostatic repulsion upon high-voltage charge,which leads to rapid capacity fade.Herein,we construct a P2-type Ni–Mn-based layered oxide cathode with a core-shell structure(labeled as NM–Mg–CS).The P2-Na_(0.67)[Ni_(0.25)Mn_(0.75)]O_(2)(NM)core is enclosed by the robust P2-Na_(0.67)[Ni_(0.21)Mn_(0.71)Mg_(0.08)]O_(2)(NM–Mg)shell.The NM–Mg–CS exhibits the phase-transition-free character with mitigated volume change because the confinement effect of shell is conductive to inhibit the irreversible phase transition of the core material.As a result,it drives a high capacity retention of 81%after 1000 cycles at 5 C with an initial capacity of 78mA h/g.And the full cell with the NM–Mg–CS cathode and hard carbon anode delivers stable capacities over 250 cycles.The successful construction of the core-shell structure in P2-type layered oxides sheds light on the development of high-capacity and long-life cathode materials for SIBs.
基金financial support from the National Natural Science Foundation of China(61935016,92056119,and 22175118)the National Key Research and Development Program of China(2021YFA0715502)+8 种基金the Double First-Class Initiative Fund of Shanghai Tech University,and Science and Technology Commission of Shanghai Municipality(20XD1402500,and 20JC1415800)Canada’s Natural Sciences and Engineering Research Council(RGPIN-2020-04239)the German Research Foundation(DFG)for funding(SPP2196,431314977/GRK 2642)Project Proper Photo Mile supported under the umbrella of SOLARERA.NET Cofund 2 by The Spanish Ministry of Science and Educationthe AEI under the project PCI2020-112185 and CDTI project number IDI-20210171the Federal Ministry for Economic Affairs and Energy on the basis of a decision by the German Bundestag(FKZ 03EE1070B and FKZ 03EE1070A)the Israel Ministry of Energy(220-11-031)SOLARERA.NET is supported by the European Commission within the EU Framework Programme for Research and Innovation HORIZON 2020(Cofund ERA-NET Action,No.786483)the Japan Society for the Promotion of Science(JSPS)Overseas Research Fellow program for their financial support。
文摘Crystal structure, which is generally determined by the composition, ionic radius and valence state of constituent elements, plays a significant role in the material’s fundamental properties such as optical, electronic, and mechanical characters. The manipulation of the crystal structure through compositional engineering, and understanding the relationship between crystal structure and properties are essential for the development of materials.
基金Supported by the National Natural Science Foundation of China (No. 60131160743)
文摘The web is an extremely dynamic world where information is updated even every second. A web information monitoring system fetches information from the web continuously and finds changes by compar- ing two versions of the same page. The updating of a specific web page is modeled as a Poisson process with parameter to indicate the change frequency. As the amount of computing resources is limited, it is nec- essary to find some policies for reducing the overall change-detection time. Different allocation schemas are evaluated experimentally to find out which one is the most suitable for the web information monitoring prob- lem. The experimental data shows the runtime characteristics of the overall system performance and the re- lationship to the total amount of resources.
基金This work was supported by the Natural Science Foundation of Jiangsu Province(No.BK20191289)the National Natural Science Foundation of China(Nos.21838004,21978134,and 21676137)+2 种基金the National Key R&D Program of China(No.2018YFB0204403)the Swedish Research Council(No.2018-04133)the German Research Foundation,DFG(No.GN 92/16-1).
文摘In situ changes in the nanofriction and microstructures of ionic liquids(ILs)on uncharged and charged surfaces have been investigated using colloid probe atomic force microscopy(AFM)and molecular dynamic(MD)simulations.Two representative ILs,[BMIM][BF_(4)](BB)and[BMIM][PF_(6)](BP),containing a common cation,were selected for this study.The torsional resonance frequency was captured simultaneously when the nanoscale friction force was measured at a specified normal load;and it was regarded as a measure of the contact stiffness,reflecting in situ changes in the IL microstructures.A higher nanoscale friction force was observed on uncharged mica and highly oriented pyrolytic graphite(HOPG)surfaces when the normal load increased;additionally,a higher torsional resonance frequency was detected,revealing a higher contact stiffness and a more ordered IL layer.The nanofriction of ILs increased at charged HOPG surfaces as the bias voltage varied from 0 to 8 V or from 0 to−8 V.The simultaneously recorded torsional resonance frequency in the ILs increased with the positive or negative bias voltage,implying a stiffer IL layer and possibly more ordered ILs under these conditions.MD simulation reveals that the[BMIM]+imidazolium ring lies parallel to the uncharged surfaces preferentially,resulting in a compact and ordered IL layer.This parallel“sleeping”structure is more pronounced with the surface charging of either sign,indicating more ordered ILs,thereby substantiating the AFM-detected stiffer IL layering on the charged surfaces.Our in situ observations of the changes in nanofriction and microstructures near the uncharged and charged surfaces may facilitate the development of IL-based applications,such as lubrication and electrochemical energy storage devices,including supercapacitors and batteries.
基金the National Science Foundation of China,Grant/Award Numbers:21975077,52003228,21788102Shenzhen Key Laboratory of Functional Aggregate Materials,Grant/Award Number:ZDSYS20211021111400001+1 种基金the Science and Technology Plan of Shenzhen,Grant/Award Number:JCYJ2021324134613038Open Fund of Guangdong Provincial Key Laboratory of Luminescence from Molecular Aggregates,Grant/Award Number:2019B030301003。
文摘This paper reports the first universal and versatile database on aggregate materials for the field of aggregate science research.At the current stage,the database(http://119.91.135.188:8080/)contains over 1000 entries of organic aggregate material systems(mainly luminescent systems at the current stage)with a unique data structure which is designed particularly for aggregate materials and containing the photophysics and physicochemical properties of the compounds in different statuses of aggregation,including dilute solution form,pristine solid-state,stable crystalline,and nanoaggregates formed in solvents.The web-based interface of the database provided functions to index,search,manipulate,fetch and deposit data entries.In addition,a background calculation service optimizes the chemical structure of new entries on different levels of accuracies.The database also provided background API for interactive developments of prediction or regression models based on machine-learning algorithms.
