We consider the so-called Thomson problem which refers to finding the equilibrium distribution of a finite number of mutually repelling point charges on the surface of a sphere, but for the case where the sphere is re...We consider the so-called Thomson problem which refers to finding the equilibrium distribution of a finite number of mutually repelling point charges on the surface of a sphere, but for the case where the sphere is replaced by a spheroid or ellipsoid. To get started, we first consider the problem in two dimensions, with point charges on circles (for which the equilibrium distribution is intuitively obvious) and ellipses. We then generalize the approach to the three-dimensional case of an ellipsoid. The method we use is to begin with a random distribution of charges on the surface and allow each point charge to move tangentially to the surface due to the sum of all Coulomb forces it feels from the other charges. Deriving the proper equations of motion requires using a projection operator to project the total force on each point charge onto the tangent plane of the surface. The position vectors then evolve and find their final equilibrium distribution naturally. For the case of ellipses and ellipsoids or spheroids, we find that multiple distinct equilibria are possible for certain numbers of charges, depending on the starting conditions. We characterize these based on their total potential energies. Some of the equilibria found turn out to represent local minima in the potential energy landscape, while others represent the global minimum. We devise a method based on comparing the moment-of-inertia tensors of the final configurations to distinguish them from one another.展开更多
An electromagnetic field is generated through the accelerating movement of two equal but opposite charges of a single dipole. An electromagnetic field can also be generated by a time-varying infinitesimal point charge...An electromagnetic field is generated through the accelerating movement of two equal but opposite charges of a single dipole. An electromagnetic field can also be generated by a time-varying infinitesimal point charge. In this study, a comparison between the electromagnetic fields of an infinitesimal point charge and a dipole has been presented. First, the time-domain potential function of a point source in a 3D conductive medium is derived. Then the electric and magnetic fields in a 3D homogeneous lossless space are derived via the relation between the potential and field. The field differences between the infinitesimal point charge and the dipole in the step-off time, far-source, and near-source zones are analyzed, and the accuracy of the solutions from these sources is investigated. It is also shown that the field of the infinitesimal point charge in the near-source zone is different from that of the dipole, whereas the far-source zone fields of these two sources are identical. The comparison of real and simulated data shows that the infinitesimal point charge represents the real source better than the divole source.展开更多
Data loss or distortion causes adverse effects on the accuracy and stability of the thunderstorm point charge localization.To solve this problem,we propose a data complementary method based on the atmospheric electric...Data loss or distortion causes adverse effects on the accuracy and stability of the thunderstorm point charge localization.To solve this problem,we propose a data complementary method based on the atmospheric electric field apparatus array group.The electric field component measurement model of the atmospheric electric field apparatus is established,and the orientation parameters of the thunderstorm point charge are defined.Based on the mirror method,the thunderstorm point charge coordinates are obtained by using the potential distribution formulas.To test the validity of the basic algorithm,the electric field component measurement error and the localization accuracy are studied.Besides the azimuth angle and the elevation angle,the localization parameters also include the distance from the apparatus to the thunderstorm cloud.Based on a primary electric field apparatus,we establish the array group of apparatuses.Based on this,the data measured by each apparatus is complementarily processed to regain the thunderstorm point charge position.The results show that,compared with the radar map data,this method can accurately reflect the location of the thunderstorm point charge,and has a better localization effect.Additionally,several observation results during thunderstorm weather have been presented.展开更多
Reduced point charge models of amino acids are used to model Ubiquitin (PDB: 1UBQ). They are designed (i) from local ex- tremum positions in charge density (CD) distribution functions built from the Poisson equ...Reduced point charge models of amino acids are used to model Ubiquitin (PDB: 1UBQ). They are designed (i) from local ex- tremum positions in charge density (CD) distribution functions built from the Poisson equation applied to smoothed molecular electrostatic potential functions, or (ii) from local maximum positions in promolecular electron density distribution (ED) func- tions. Charge values are fitted versus all-atom Amber99 molecular electrostatic potentials. The program GROMACS is used to generate molecular dynamics trajectories of the protein, under various implementation schemes, solvation, and temperature conditions. Point charges that are not located on atoms are considered as virtual sites with a null mass and radius. The results illustrate that secondary structure is best preserved with the CD-based model at low temperatures and in vacuum. This indi- cates that local potential energy wells are consistent with the all-atom model. However, at room temperature, the structure is best conserved when point charges are forced to be located on atoms, due to a better description of the Coulomb l-4 energy terms. The ED-based model, generated at a lower resolution, led to the largest discrepancies versus the all-atom case. The CD-based model allows the formation of protein-water H-bonds with geometrical properties similar to the all-atom ones. Con- trarily, intra-molecular H-bonds are not well described. Structural, thermodynamical, and dynamical properties of proteins modelled with reduced point charge models are also significantly affected by the choice of the solvent force field.展开更多
Five soil samples collected from China and two soil samples from Pakistan with widely different origin and characteristics were used to study the zero point of charge (ZPC) of soil colloids. The results showed that th...Five soil samples collected from China and two soil samples from Pakistan with widely different origin and characteristics were used to study the zero point of charge (ZPC) of soil colloids. The results showed that the value of zero point of charge of H-clay complexes was lower than that of H-clays in all the samples.Natural clay complexes had the highest ZPC as compared to H-clay complex and H-clay in alfisol, closer to H-clays rather than H-clay complexes in oxisol and udult. The delta value of ZPT (zero point of titration)to ZPC was higher in H-clay complexes than in H-clays.展开更多
The relation of the isoelectric point (IEP) and the point of zero net charge (PZNC) of the hydrotalcite-like compounds was discussed. It was found that the IEP does not equal to the PZNC and the IEP is higher than th...The relation of the isoelectric point (IEP) and the point of zero net charge (PZNC) of the hydrotalcite-like compounds was discussed. It was found that the IEP does not equal to the PZNC and the IEP is higher than the PZNC. The structural positive charges existing in the HTlc, which cause the difference between the IEP and the PZNC. The effects of the structural positive charges of the HTlc on its IEP and PZNC are the same as the specific adsorption of metal cations.展开更多
The zero point of charge (ZPC) and the remaining charge σp at ZPC are two important parameters characterizing surface charge of red soils.Fourteen red soil samples of different soil type and parent material were trea...The zero point of charge (ZPC) and the remaining charge σp at ZPC are two important parameters characterizing surface charge of red soils.Fourteen red soil samples of different soil type and parent material were treated with dithionite-citrate-dicarbonate (DCB) and Na2CO3 respectively.ZPC and σp of the samples in three indifferent electrolytes (NaCl,Na2SO4,and NaH2PO4) were determined.Kaolinite was used as reference.The results showed that ZPC of red soils was affected by the composition of parent materials and clay minerals and in significantly positive correlation with the content of total iron oxide (Fet),free iron oxide (Fed),amorphous iron oxide (Feo),aluminum oxide (Alo) and clay,but it was negatively correlated with the content of total silica (Sit).The σp of red soils was also markedly influenced by mineral components.Organic components were also contributing factor to the value of σp.The surface charges of red soils were evidently affected by the constitution of the electrolytes.Specific adsorption of anions in the electrolytes tended to make the ZPC of red soils shift to a higher pH value and to increase positive surface charges of the soils,thus leading to change of the σp value and decrease of the remaining net negative charges,even to the soils becoming net positive charge carriers.The effect of phosphate anion was greater than that of sulfate ion.展开更多
The loss of three-dimensional atmospheric electric field(3DAEF)data has a negative impact on thunderstorm detection.This paper proposes a method for thunderstorm point charge path recovery.Based on the relation-ship b...The loss of three-dimensional atmospheric electric field(3DAEF)data has a negative impact on thunderstorm detection.This paper proposes a method for thunderstorm point charge path recovery.Based on the relation-ship between a point charge and 3DAEF,we derive corresponding localization formulae by establishing a point charge localization model.Generally,point charge movement paths are obtained after fitting time series localization results.However,AEF data losses make it difficult to fit and visualize paths.Therefore,using available AEF data without loss as input,we design a hybrid model combining the convolutional neural network(CNN)and bi-directional long short-term memory(BiLSTM)to predict and recover the lost AEF.As paths are not present during sunny weather,we propose an extreme gradient boosting(XGBoost)model combined with a stacked autoencoder(SAE)to further determine the weather conditions of the recovered AEF.Specifically,historical AEF data of known weathers are input into SAE-XGBoost to obtain the distribution of predicted values(PVs).With threshold adjustments to reduce the negative effects of invalid PVs on SAE-XGBoost,PV intervals corresponding to different weathers are acquired.The recovered AEF is then input into the fixed SAE-XGBoost model.Whether paths need to be fitted is determined by the interval to which the output PV belongs.The results confirm that the proposed method can effectively recover point charge paths,with a maximum path deviation of approximately 0.018 km and a determination coefficient of 94.17%.This method provides a valid reference for visual thunderstorm monitoring.展开更多
About 60%of emissions into the earth’s atmosphere are produced by the transport sector,caused by exhaust gases from conventional internal combustion engines.An effective solution to this problem is electric mobility,...About 60%of emissions into the earth’s atmosphere are produced by the transport sector,caused by exhaust gases from conventional internal combustion engines.An effective solution to this problem is electric mobility,which significantly reduces the rate of urban pollution.The use of electric vehicles(EVs)has to be encouraged and facilitated by new information and communication technology(ICT)tools.To help achieve this goal,this paper proposes innovative services for electric vehicle users aimed at improving travel and charging experience.The goal is to provide a smart service to allow drivers to find the most appropriate charging solutions during a trip based on information such as the vehicle’s current position,battery type,state of charge,nearby charge point availability,and compatibility.In particular,the drivers are supported so that they can find and book the preferred charge option according to time availability and the final cost of the charge points(CPs).To this purpose,two virtual sensors(VSs)are designed,modeled and simulated in order to provide the users with an innovative service for smart CP searching and booking.In particular,the first VS is devoted to locate and find available CPs in a preferred area,whereas the second VS calculates the charging cost for the EV and supports the driver in the booking phase.A UML activity diagram describes VSs operations and cooperation,while a UML sequence diagram highlights data exchange between the VSs and other electromobility ecosystem actors(CP operator,EV manufacturer,etc.).Furthermore,two timed Petri Nets(TPNs)are designed to model the proposed VSs,functioning and interactions as discrete event systems.The Petri Nets are synchronized by a single larger TPN that is simulated in different use cases and scenarios to demonstrate the effectiveness of the proposed VSs.展开更多
Because most piezoelectric devices have interfaces with fluid in engineering, it is valuable to study the coupled field between fluid and piezoelectric media. As the fundamental problem, the 3D Green's functions for ...Because most piezoelectric devices have interfaces with fluid in engineering, it is valuable to study the coupled field between fluid and piezoelectric media. As the fundamental problem, the 3D Green's functions for point forces and point charge loaded in the fluid and piezoelectric bimaterials are studied in this paper. Based on the 3D general solutions expressed by harmonic functions, we constructed the suitable harmonic functions with undetermined constants at first. Then, the couple field in the fluid and piezoelectric bimaterials can be derived by substitution of harmonic functions into general solutions. These constants can be obtained by virtue of the compatibility, boundary, and equilibrium conditions. At last, the characteristics of the electromechanical coupled fields are shown by numerical results.展开更多
Based on the general solution of the three-dimensional problem for piezoelectric materials, the problem of a piezoelectric cone subjected to concentrated loads at its apex is solved by trial-and-error method. The disp...Based on the general solution of the three-dimensional problem for piezoelectric materials, the problem of a piezoelectric cone subjected to concentrated loads at its apex is solved by trial-and-error method. The displacements and stresses are explicitly given for the cases of compression in the presence of point charge, bending and torsion. These solutions are simple in form and convenient for application. When the apex angle 2 alpha equals pi, the solutions for concentrated force, point charge and torsion reduce to solutions of the half-space problem.展开更多
Layer-number modulation in graphene has become a recent focus of research due to the superior degree of freedom that can be achieved in terms of magic-angle,wettability,superconductivity,and superlattices.However,the ...Layer-number modulation in graphene has become a recent focus of research due to the superior degree of freedom that can be achieved in terms of magic-angle,wettability,superconductivity,and superlattices.However,the intrinsic transport of multilayer graphene is indistinguishable in atmospheric adsorbates and supporting environment,and its underlying charge transfer mechanism has not yet been thoroughly determined.In this study,a shift in the charge neutrality point of trilayer graphene(TLG)is demonstrated to be regulated by three governing factors:oxygen gas(O_(2)),water molecules(H_(2)O),and thermally activated electrons.Absorbed O_(2) induces a high work function in semimetallic TLG,while H_(2)O is not an evident dopant but can strengthen binding against O_(2) desorption.A simplified model is developed to elucidate the competitive mechanism and charge transfer among these two dopants(O_(2),H_(2)O)and thermal electrons,and the model is demonstrated by work function regulation and Bader charge transfer based on density functional theory calculations.This study provides a strategy to explore transport modulation of multilayer graphene in the fields of ballistic transport and low power consumption of graphene field-effect transistors.展开更多
The results and main findings of studies reported in the literature in relation to the deposition of calcium phosphate on Ti in simulated body fluids are summarized. The effects of the surface hydroxyl groups and the ...The results and main findings of studies reported in the literature in relation to the deposition of calcium phosphate on Ti in simulated body fluids are summarized. The effects of the surface hydroxyl groups and the sign of surface charge on the nucleation of calcium phosphate are reviewed. One major controversy among the conclusions of different studies is the order of adsorption of the calcium ions and the phosphate ions in the initial stage of immersion. A simple model based on the amphoteric nature of the hydroxyl groups on Ti is proposed in an attempt to delineate the nucleation process for calcium phosphate on Ti in simulated body fluids. HPO4^2- ions interact with the hydroxyl groups via ion exchange and/or electrostatic attraction, and Ca^2+ ions, via electrostatic attraction only. There is no preferential order of adsorption. Seemingly inconsistent results in different studies possibly arise from different prior treatments of the samples, which affect the adsorption properties.展开更多
The pristine point of zero charge(p.p.z.c)and zeta potential as a function of pH of boehmite oxide/hydroxide(α-Al_(2)O_(3)·H_(2)O)have been determined for three filter media.The active component in the first two...The pristine point of zero charge(p.p.z.c)and zeta potential as a function of pH of boehmite oxide/hydroxide(α-Al_(2)O_(3)·H_(2)O)have been determined for three filter media.The active component in the first two filter media is boehmite nanofibers,only 2 nm in diameter and about 300 nm long.Boehmite nanofibers create high zeta potential(ζtrue≥46 mV)in aqueous solutions in the pH range of 3–8.The p.p.z.c.values were determined to be 11.60±0.15 for nanofibers grafted onto microglass fibers and 11.40±0.15 for agglomerated nanofibers.In the third filter media,a boehmite nanolayer in the form of monocrystalline oxide/hydroxide with a thickness of approximately 1.2 nm is electroadhesively deposited onto siliceous support material with large surface area of about 50 m^(2)/g,therefore forming a highly electropositive composite of boehmite nanolayer on the second highly electronegative solid.Boehmite’s oxide-hydroxide nanolayer surface creates high zeta potential(ζtrue≥50 mV)in aqueous solutions in the pH range of 3–8.The p.p.z.c.value was determined to be 11.38±0.15.The reported values are within accuracy,but they are much higher than the values reported in the literature.X-ray powder diffraction data were supplemented by microscopy,infrared spectroscopy in order to characterize fully synthetic boehmite surfaces.展开更多
It is to be expected that the number of electric vehicles will be growing in the near future. This trend comes together with the development of smaller decentralized generation units, like PV (photo voltaic). Togeth...It is to be expected that the number of electric vehicles will be growing in the near future. This trend comes together with the development of smaller decentralized generation units, like PV (photo voltaic). Together with the change on demand side that comes with the global "electrification", this can lead to serious grid congestion in low voltage grids and massive grid investments in solving this congestion. Smart charging can partly solve this issue, but with using a connected EV (electric vehicle) as a small distribution unit, combined with bi-directional charging or V2G (vehicle-to-grid) technology, these investments can be reduced to a minimum. In Lombok, Utrecht, the Netherlands, an innovative pilot was initiated with smart solar charging stations, shared electric vehicles and AC (alternating current) V2G technology. This unique combination proves that EVs are an opportunity for the grid rather than a threat. A unique partnership with OEM Renault was established to develop an AC V2G vehicle product line and work on open standardized communication between the EV, the charging station and the grid.展开更多
This review will deal with several types of free charge localization in oxides and their consequences on the effective dielectric spectra of such materials.The first one is the polaronic localization at the unit cell ...This review will deal with several types of free charge localization in oxides and their consequences on the effective dielectric spectra of such materials.The first one is the polaronic localization at the unit cell scale on residual impurities in ferroelectric networks.The second one is the collective localization of free charge at macroscopic interfaces like surfaces,electrodes and grain boundaries in ceramics.Polarons have been observed in many oxide perovskites mostly when cations having several stable electronic configurations are present.In manganites,the density of such polarons is so high as to drive a net lattice of interacting polarons.On the other hand,in ferroelectric materials like BaTiO_(3)and LiNbO_(3),the density of polarons is usually very small but they can influence strongly the macroscopic conductivity.The contribution of such polarons to the dielectric spectra of ferroelectric materials is described.Even residual impurities as for example Iron can induce well-defined anomalies at very low temperatures.This is mostly resulting from the interaction between localized polarons and the highly polarizable ferroelectric network in which they are embedded.The case of such residual polarons in SrTiO_(3)will be described in more detail,emphasizing the quantum polaron state at liquid helium temperatures.Recently,several nonferroelectric oxides have been shown to display giant effective dielectric permittivity.It is first shown that the frequency/temperature behavior of such parameters is very similar in very different compounds(donor-doped BaTiO_(3),CaCu_(3)Ti_(4)O_(12),LuFe_(2)O_(4),Li-doped NiO,etc.).This similarity calls for a common origin of the giant dielectric permittivity in these compounds.A space charge localization at macroscopic interfaces can be the key for such extremely high dielectric permittivity.展开更多
The recent years have witnessed a surge of interests in graph-based semi-supervised learning(GBSSL).In this paper,we will introduce a series of works done by our group on this topic including:1)a method called linear ...The recent years have witnessed a surge of interests in graph-based semi-supervised learning(GBSSL).In this paper,we will introduce a series of works done by our group on this topic including:1)a method called linear neighborhood propagation(LNP)which can automatically construct the optimal graph;2)a novel multilevel scheme to make our algorithm scalable for large data sets;3)a generalized point charge scheme for GBSSL;4)a multilabel GBSSL method by solving a Sylvester equation;5)an information fusion framework for GBSSL;and 6)an application of GBSSL on fMRI image segmentation.展开更多
This paper focuses on the development of electric vehicle(EV)charging infrastructure in the UK,which is a vital part of the delivering ultra-low-emission vehicle(ULEV)and will transition into low emission energy syste...This paper focuses on the development of electric vehicle(EV)charging infrastructure in the UK,which is a vital part of the delivering ultra-low-emission vehicle(ULEV)and will transition into low emission energy systems in the near future.Following a brief introduction to global landscape of EV and its infrastructure,this paper presents the EV development in the UK.It then unveils the government policy in recent years,charging equipment protocols or standards,and existing EV charging facilities.Circuit topologies of charging infrastructure are reviewed.Next,three important factors to be considered in a typical site,i.e.,design,location and cost,are discussed in detail.Furthermore,the management and operation of charging infrastructure including different types of business models are summarized.Last but not least,challenges and future trends are discussed.展开更多
Safe application of chromium (Cr)-containing organic industrial wastes to soil requires considering the ability of the soil to adsorb Cr. In this study, the maximum Cr adsorption capacity was assessed for the bulk s...Safe application of chromium (Cr)-containing organic industrial wastes to soil requires considering the ability of the soil to adsorb Cr. In this study, the maximum Cr adsorption capacity was assessed for the bulk samples and their clay and iron-free clay fractions of four subtropical soils differing in mineralogy. To this end, the samples were supplied with Cr(Ⅲ) nitrate solutions at pH 4.5 or 5.5. The results of Cr(Ⅲ) adsorption fitted to a Freundlich equation and the adsorption capacity was positively correlated with soil organic matter and iron oxide contents. The clay fractions adsorbed more Cr per unit mass than the bulk soils and the iron-free clay fractions. The Cr(Ⅲ) adsorption capacity increased with increasing soil pH due to more charges on adsorbing surfaces. Our results suggest that the soils rich in organic matter and iron oxides and having a pH above 4.5 are suitable for application of Cr(Ⅲ)-loaded industrial wastes.展开更多
The isoelectric point (IEP) and zero point of charge (ZPC) of magnesium aluminum hydroxide were studied by electrophoresis method, potentiometric titration method, and elemental analysis. Results showed that the charg...The isoelectric point (IEP) and zero point of charge (ZPC) of magnesium aluminum hydroxide were studied by electrophoresis method, potentiometric titration method, and elemental analysis. Results showed that the charge of magnesium aluminum hydroxide was composed of variable charge and permanent positive charge. Because of the permanent positive charge, the IEP and ZPC obtained were higher than calculated. The LEP decreased and ZPC increased as X increased.展开更多
文摘We consider the so-called Thomson problem which refers to finding the equilibrium distribution of a finite number of mutually repelling point charges on the surface of a sphere, but for the case where the sphere is replaced by a spheroid or ellipsoid. To get started, we first consider the problem in two dimensions, with point charges on circles (for which the equilibrium distribution is intuitively obvious) and ellipses. We then generalize the approach to the three-dimensional case of an ellipsoid. The method we use is to begin with a random distribution of charges on the surface and allow each point charge to move tangentially to the surface due to the sum of all Coulomb forces it feels from the other charges. Deriving the proper equations of motion requires using a projection operator to project the total force on each point charge onto the tangent plane of the surface. The position vectors then evolve and find their final equilibrium distribution naturally. For the case of ellipses and ellipsoids or spheroids, we find that multiple distinct equilibria are possible for certain numbers of charges, depending on the starting conditions. We characterize these based on their total potential energies. Some of the equilibria found turn out to represent local minima in the potential energy landscape, while others represent the global minimum. We devise a method based on comparing the moment-of-inertia tensors of the final configurations to distinguish them from one another.
基金supported by Chinese National Programs for Fundamental Research and Development(No.2012CB416605)the National Natural Science Foundation of China(No.41174090)Development Project of National Key Scientific Equipment(No.ZDYZ2012-1-05-04)
文摘An electromagnetic field is generated through the accelerating movement of two equal but opposite charges of a single dipole. An electromagnetic field can also be generated by a time-varying infinitesimal point charge. In this study, a comparison between the electromagnetic fields of an infinitesimal point charge and a dipole has been presented. First, the time-domain potential function of a point source in a 3D conductive medium is derived. Then the electric and magnetic fields in a 3D homogeneous lossless space are derived via the relation between the potential and field. The field differences between the infinitesimal point charge and the dipole in the step-off time, far-source, and near-source zones are analyzed, and the accuracy of the solutions from these sources is investigated. It is also shown that the field of the infinitesimal point charge in the near-source zone is different from that of the dipole, whereas the far-source zone fields of these two sources are identical. The comparison of real and simulated data shows that the infinitesimal point charge represents the real source better than the divole source.
基金This work is supported by the National Key Research and Development Program of China(Grant No.2021YFE0105500)the National Natural Science Foundation of China(Grant No.61671248)+2 种基金the Key Research and Development Plan of Jiangsu Province,China(Grant No.BE2018719)Postgraduate Research and Practice Innovation Program of Jiangsu Province(Grant No.SJCX19_0309)the Advantage Discipline Information and Communication Engineering of Jiangsu Province,China.
文摘Data loss or distortion causes adverse effects on the accuracy and stability of the thunderstorm point charge localization.To solve this problem,we propose a data complementary method based on the atmospheric electric field apparatus array group.The electric field component measurement model of the atmospheric electric field apparatus is established,and the orientation parameters of the thunderstorm point charge are defined.Based on the mirror method,the thunderstorm point charge coordinates are obtained by using the potential distribution formulas.To test the validity of the basic algorithm,the electric field component measurement error and the localization accuracy are studied.Besides the azimuth angle and the elevation angle,the localization parameters also include the distance from the apparatus to the thunderstorm cloud.Based on a primary electric field apparatus,we establish the array group of apparatuses.Based on this,the data measured by each apparatus is complementarily processed to regain the thunderstorm point charge position.The results show that,compared with the radar map data,this method can accurately reflect the location of the thunderstorm point charge,and has a better localization effect.Additionally,several observation results during thunderstorm weather have been presented.
文摘Reduced point charge models of amino acids are used to model Ubiquitin (PDB: 1UBQ). They are designed (i) from local ex- tremum positions in charge density (CD) distribution functions built from the Poisson equation applied to smoothed molecular electrostatic potential functions, or (ii) from local maximum positions in promolecular electron density distribution (ED) func- tions. Charge values are fitted versus all-atom Amber99 molecular electrostatic potentials. The program GROMACS is used to generate molecular dynamics trajectories of the protein, under various implementation schemes, solvation, and temperature conditions. Point charges that are not located on atoms are considered as virtual sites with a null mass and radius. The results illustrate that secondary structure is best preserved with the CD-based model at low temperatures and in vacuum. This indi- cates that local potential energy wells are consistent with the all-atom model. However, at room temperature, the structure is best conserved when point charges are forced to be located on atoms, due to a better description of the Coulomb l-4 energy terms. The ED-based model, generated at a lower resolution, led to the largest discrepancies versus the all-atom case. The CD-based model allows the formation of protein-water H-bonds with geometrical properties similar to the all-atom ones. Con- trarily, intra-molecular H-bonds are not well described. Structural, thermodynamical, and dynamical properties of proteins modelled with reduced point charge models are also significantly affected by the choice of the solvent force field.
文摘Five soil samples collected from China and two soil samples from Pakistan with widely different origin and characteristics were used to study the zero point of charge (ZPC) of soil colloids. The results showed that the value of zero point of charge of H-clay complexes was lower than that of H-clays in all the samples.Natural clay complexes had the highest ZPC as compared to H-clay complex and H-clay in alfisol, closer to H-clays rather than H-clay complexes in oxisol and udult. The delta value of ZPT (zero point of titration)to ZPC was higher in H-clay complexes than in H-clays.
文摘The relation of the isoelectric point (IEP) and the point of zero net charge (PZNC) of the hydrotalcite-like compounds was discussed. It was found that the IEP does not equal to the PZNC and the IEP is higher than the PZNC. The structural positive charges existing in the HTlc, which cause the difference between the IEP and the PZNC. The effects of the structural positive charges of the HTlc on its IEP and PZNC are the same as the specific adsorption of metal cations.
基金Project supported by the National Natural Science Fundation of China
文摘The zero point of charge (ZPC) and the remaining charge σp at ZPC are two important parameters characterizing surface charge of red soils.Fourteen red soil samples of different soil type and parent material were treated with dithionite-citrate-dicarbonate (DCB) and Na2CO3 respectively.ZPC and σp of the samples in three indifferent electrolytes (NaCl,Na2SO4,and NaH2PO4) were determined.Kaolinite was used as reference.The results showed that ZPC of red soils was affected by the composition of parent materials and clay minerals and in significantly positive correlation with the content of total iron oxide (Fet),free iron oxide (Fed),amorphous iron oxide (Feo),aluminum oxide (Alo) and clay,but it was negatively correlated with the content of total silica (Sit).The σp of red soils was also markedly influenced by mineral components.Organic components were also contributing factor to the value of σp.The surface charges of red soils were evidently affected by the constitution of the electrolytes.Specific adsorption of anions in the electrolytes tended to make the ZPC of red soils shift to a higher pH value and to increase positive surface charges of the soils,thus leading to change of the σp value and decrease of the remaining net negative charges,even to the soils becoming net positive charge carriers.The effect of phosphate anion was greater than that of sulfate ion.
基金supported by a grant from State Key Laboratory of Resources and Environmental Information System,the National Natural Science Foundation of China,Grant Number 42201053the Program of China Scholarship Council,Grant Number 202209040027the Postgraduate Research&Practice Innovation Program of Jiangsu Province,Grant Number KYCX21_1000,which are highly appreciated by the authors.
文摘The loss of three-dimensional atmospheric electric field(3DAEF)data has a negative impact on thunderstorm detection.This paper proposes a method for thunderstorm point charge path recovery.Based on the relation-ship between a point charge and 3DAEF,we derive corresponding localization formulae by establishing a point charge localization model.Generally,point charge movement paths are obtained after fitting time series localization results.However,AEF data losses make it difficult to fit and visualize paths.Therefore,using available AEF data without loss as input,we design a hybrid model combining the convolutional neural network(CNN)and bi-directional long short-term memory(BiLSTM)to predict and recover the lost AEF.As paths are not present during sunny weather,we propose an extreme gradient boosting(XGBoost)model combined with a stacked autoencoder(SAE)to further determine the weather conditions of the recovered AEF.Specifically,historical AEF data of known weathers are input into SAE-XGBoost to obtain the distribution of predicted values(PVs).With threshold adjustments to reduce the negative effects of invalid PVs on SAE-XGBoost,PV intervals corresponding to different weathers are acquired.The recovered AEF is then input into the fixed SAE-XGBoost model.Whether paths need to be fitted is determined by the interval to which the output PV belongs.The results confirm that the proposed method can effectively recover point charge paths,with a maximum path deviation of approximately 0.018 km and a determination coefficient of 94.17%.This method provides a valid reference for visual thunderstorm monitoring.
基金supported by the Italian project POR Puglia FESR 2014-2020“Research for Innovation(REFIN)”(8473A73)the MOST-Sustainable Mobility National Research Center,receiving funding from the European Union Next-GenerationEU(PIANO NAZIONALE DI RIPRESA E RESILIENZA(PNRR)–MISSIONE 4COMPONENTE 2,INVESTIMENTO 1.4-D.D.103317/06/2022,CN00000023)。
文摘About 60%of emissions into the earth’s atmosphere are produced by the transport sector,caused by exhaust gases from conventional internal combustion engines.An effective solution to this problem is electric mobility,which significantly reduces the rate of urban pollution.The use of electric vehicles(EVs)has to be encouraged and facilitated by new information and communication technology(ICT)tools.To help achieve this goal,this paper proposes innovative services for electric vehicle users aimed at improving travel and charging experience.The goal is to provide a smart service to allow drivers to find the most appropriate charging solutions during a trip based on information such as the vehicle’s current position,battery type,state of charge,nearby charge point availability,and compatibility.In particular,the drivers are supported so that they can find and book the preferred charge option according to time availability and the final cost of the charge points(CPs).To this purpose,two virtual sensors(VSs)are designed,modeled and simulated in order to provide the users with an innovative service for smart CP searching and booking.In particular,the first VS is devoted to locate and find available CPs in a preferred area,whereas the second VS calculates the charging cost for the EV and supports the driver in the booking phase.A UML activity diagram describes VSs operations and cooperation,while a UML sequence diagram highlights data exchange between the VSs and other electromobility ecosystem actors(CP operator,EV manufacturer,etc.).Furthermore,two timed Petri Nets(TPNs)are designed to model the proposed VSs,functioning and interactions as discrete event systems.The Petri Nets are synchronized by a single larger TPN that is simulated in different use cases and scenarios to demonstrate the effectiveness of the proposed VSs.
基金financial support from the National Natural Science Foundation of China(11572119)
文摘Because most piezoelectric devices have interfaces with fluid in engineering, it is valuable to study the coupled field between fluid and piezoelectric media. As the fundamental problem, the 3D Green's functions for point forces and point charge loaded in the fluid and piezoelectric bimaterials are studied in this paper. Based on the 3D general solutions expressed by harmonic functions, we constructed the suitable harmonic functions with undetermined constants at first. Then, the couple field in the fluid and piezoelectric bimaterials can be derived by substitution of harmonic functions into general solutions. These constants can be obtained by virtue of the compatibility, boundary, and equilibrium conditions. At last, the characteristics of the electromechanical coupled fields are shown by numerical results.
文摘Based on the general solution of the three-dimensional problem for piezoelectric materials, the problem of a piezoelectric cone subjected to concentrated loads at its apex is solved by trial-and-error method. The displacements and stresses are explicitly given for the cases of compression in the presence of point charge, bending and torsion. These solutions are simple in form and convenient for application. When the apex angle 2 alpha equals pi, the solutions for concentrated force, point charge and torsion reduce to solutions of the half-space problem.
基金supported by the National Natural Science Foundation of China(Nos.12064047,11864044,11704330,and 11564043)the Key and General Program of Yunnan Fundamental Research Projects(Nos.202101AS070046 and 202001BB050051)The model software in this work is the Device Studio software package from Hongzhiwei.
文摘Layer-number modulation in graphene has become a recent focus of research due to the superior degree of freedom that can be achieved in terms of magic-angle,wettability,superconductivity,and superlattices.However,the intrinsic transport of multilayer graphene is indistinguishable in atmospheric adsorbates and supporting environment,and its underlying charge transfer mechanism has not yet been thoroughly determined.In this study,a shift in the charge neutrality point of trilayer graphene(TLG)is demonstrated to be regulated by three governing factors:oxygen gas(O_(2)),water molecules(H_(2)O),and thermally activated electrons.Absorbed O_(2) induces a high work function in semimetallic TLG,while H_(2)O is not an evident dopant but can strengthen binding against O_(2) desorption.A simplified model is developed to elucidate the competitive mechanism and charge transfer among these two dopants(O_(2),H_(2)O)and thermal electrons,and the model is demonstrated by work function regulation and Bader charge transfer based on density functional theory calculations.This study provides a strategy to explore transport modulation of multilayer graphene in the fields of ballistic transport and low power consumption of graphene field-effect transistors.
文摘The results and main findings of studies reported in the literature in relation to the deposition of calcium phosphate on Ti in simulated body fluids are summarized. The effects of the surface hydroxyl groups and the sign of surface charge on the nucleation of calcium phosphate are reviewed. One major controversy among the conclusions of different studies is the order of adsorption of the calcium ions and the phosphate ions in the initial stage of immersion. A simple model based on the amphoteric nature of the hydroxyl groups on Ti is proposed in an attempt to delineate the nucleation process for calcium phosphate on Ti in simulated body fluids. HPO4^2- ions interact with the hydroxyl groups via ion exchange and/or electrostatic attraction, and Ca^2+ ions, via electrostatic attraction only. There is no preferential order of adsorption. Seemingly inconsistent results in different studies possibly arise from different prior treatments of the samples, which affect the adsorption properties.
文摘The pristine point of zero charge(p.p.z.c)and zeta potential as a function of pH of boehmite oxide/hydroxide(α-Al_(2)O_(3)·H_(2)O)have been determined for three filter media.The active component in the first two filter media is boehmite nanofibers,only 2 nm in diameter and about 300 nm long.Boehmite nanofibers create high zeta potential(ζtrue≥46 mV)in aqueous solutions in the pH range of 3–8.The p.p.z.c.values were determined to be 11.60±0.15 for nanofibers grafted onto microglass fibers and 11.40±0.15 for agglomerated nanofibers.In the third filter media,a boehmite nanolayer in the form of monocrystalline oxide/hydroxide with a thickness of approximately 1.2 nm is electroadhesively deposited onto siliceous support material with large surface area of about 50 m^(2)/g,therefore forming a highly electropositive composite of boehmite nanolayer on the second highly electronegative solid.Boehmite’s oxide-hydroxide nanolayer surface creates high zeta potential(ζtrue≥50 mV)in aqueous solutions in the pH range of 3–8.The p.p.z.c.value was determined to be 11.38±0.15.The reported values are within accuracy,but they are much higher than the values reported in the literature.X-ray powder diffraction data were supplemented by microscopy,infrared spectroscopy in order to characterize fully synthetic boehmite surfaces.
文摘It is to be expected that the number of electric vehicles will be growing in the near future. This trend comes together with the development of smaller decentralized generation units, like PV (photo voltaic). Together with the change on demand side that comes with the global "electrification", this can lead to serious grid congestion in low voltage grids and massive grid investments in solving this congestion. Smart charging can partly solve this issue, but with using a connected EV (electric vehicle) as a small distribution unit, combined with bi-directional charging or V2G (vehicle-to-grid) technology, these investments can be reduced to a minimum. In Lombok, Utrecht, the Netherlands, an innovative pilot was initiated with smart solar charging stations, shared electric vehicles and AC (alternating current) V2G technology. This unique combination proves that EVs are an opportunity for the grid rather than a threat. A unique partnership with OEM Renault was established to develop an AC V2G vehicle product line and work on open standardized communication between the EV, the charging station and the grid.
文摘This review will deal with several types of free charge localization in oxides and their consequences on the effective dielectric spectra of such materials.The first one is the polaronic localization at the unit cell scale on residual impurities in ferroelectric networks.The second one is the collective localization of free charge at macroscopic interfaces like surfaces,electrodes and grain boundaries in ceramics.Polarons have been observed in many oxide perovskites mostly when cations having several stable electronic configurations are present.In manganites,the density of such polarons is so high as to drive a net lattice of interacting polarons.On the other hand,in ferroelectric materials like BaTiO_(3)and LiNbO_(3),the density of polarons is usually very small but they can influence strongly the macroscopic conductivity.The contribution of such polarons to the dielectric spectra of ferroelectric materials is described.Even residual impurities as for example Iron can induce well-defined anomalies at very low temperatures.This is mostly resulting from the interaction between localized polarons and the highly polarizable ferroelectric network in which they are embedded.The case of such residual polarons in SrTiO_(3)will be described in more detail,emphasizing the quantum polaron state at liquid helium temperatures.Recently,several nonferroelectric oxides have been shown to display giant effective dielectric permittivity.It is first shown that the frequency/temperature behavior of such parameters is very similar in very different compounds(donor-doped BaTiO_(3),CaCu_(3)Ti_(4)O_(12),LuFe_(2)O_(4),Li-doped NiO,etc.).This similarity calls for a common origin of the giant dielectric permittivity in these compounds.A space charge localization at macroscopic interfaces can be the key for such extremely high dielectric permittivity.
基金supported by the National Natural Science Foundation of China(Grant Nos.60835002,61075004).
文摘The recent years have witnessed a surge of interests in graph-based semi-supervised learning(GBSSL).In this paper,we will introduce a series of works done by our group on this topic including:1)a method called linear neighborhood propagation(LNP)which can automatically construct the optimal graph;2)a novel multilevel scheme to make our algorithm scalable for large data sets;3)a generalized point charge scheme for GBSSL;4)a multilabel GBSSL method by solving a Sylvester equation;5)an information fusion framework for GBSSL;and 6)an application of GBSSL on fMRI image segmentation.
基金a research project in collaboration with and sponsored by XU JI Power Co.,Ltd.,Xuchang,China。
文摘This paper focuses on the development of electric vehicle(EV)charging infrastructure in the UK,which is a vital part of the delivering ultra-low-emission vehicle(ULEV)and will transition into low emission energy systems in the near future.Following a brief introduction to global landscape of EV and its infrastructure,this paper presents the EV development in the UK.It then unveils the government policy in recent years,charging equipment protocols or standards,and existing EV charging facilities.Circuit topologies of charging infrastructure are reviewed.Next,three important factors to be considered in a typical site,i.e.,design,location and cost,are discussed in detail.Furthermore,the management and operation of charging infrastructure including different types of business models are summarized.Last but not least,challenges and future trends are discussed.
文摘Safe application of chromium (Cr)-containing organic industrial wastes to soil requires considering the ability of the soil to adsorb Cr. In this study, the maximum Cr adsorption capacity was assessed for the bulk samples and their clay and iron-free clay fractions of four subtropical soils differing in mineralogy. To this end, the samples were supplied with Cr(Ⅲ) nitrate solutions at pH 4.5 or 5.5. The results of Cr(Ⅲ) adsorption fitted to a Freundlich equation and the adsorption capacity was positively correlated with soil organic matter and iron oxide contents. The clay fractions adsorbed more Cr per unit mass than the bulk soils and the iron-free clay fractions. The Cr(Ⅲ) adsorption capacity increased with increasing soil pH due to more charges on adsorbing surfaces. Our results suggest that the soils rich in organic matter and iron oxides and having a pH above 4.5 are suitable for application of Cr(Ⅲ)-loaded industrial wastes.
文摘The isoelectric point (IEP) and zero point of charge (ZPC) of magnesium aluminum hydroxide were studied by electrophoresis method, potentiometric titration method, and elemental analysis. Results showed that the charge of magnesium aluminum hydroxide was composed of variable charge and permanent positive charge. Because of the permanent positive charge, the IEP and ZPC obtained were higher than calculated. The LEP decreased and ZPC increased as X increased.