Realizing the uniform dispersion of nanocarbons such as carbon nanotube and graphene in metals, is an essential prerequisite to fully exhibit their enhancement effect in mechanical, thermal, and electrical properties ...Realizing the uniform dispersion of nanocarbons such as carbon nanotube and graphene in metals, is an essential prerequisite to fully exhibit their enhancement effect in mechanical, thermal, and electrical properties of metal matrix composites(MMCs). In this work, we propose an effective method to achieve uniform distribution of nanocarbons in various metal flakes through a slurry-based method. It relies on the electrostatic interactions between the negatively charged nanocarbons and the positively charged metal flakes when mixed in slurry. For case study, flake metal powders(Al, Mg, Ti,Fe, and Cu) were positively charged in aqueous suspension by spontaneous ionization or cationic surface modification. While nanocarbons, given examples as carboxylic multi-walled carbon nanotubes, pristine single-walled carbon nanotube, and carbon nanotube–graphene oxide hybrid were negatively charged by the ionization of oxygen-containing functional groups or anionic surfactant. It was found that through the electrostatic interaction mechanism, all kinds of nanocarbons can be spontaneously and efficiently adsorbed onto the surface of various metal flakes. The development of such a versatile method would provide us great opportunities to fabricate advanced MMCs with appealing properties.展开更多
In this paper, we study the flocking behavior of a thermodynamic Cucker–Smale model with local velocity interactions. Using the spectral gap of a connected stochastic matrix, together with an elaborate estimate on pe...In this paper, we study the flocking behavior of a thermodynamic Cucker–Smale model with local velocity interactions. Using the spectral gap of a connected stochastic matrix, together with an elaborate estimate on perturbations of a linearized system, we provide a sufficient framework in terms of initial data and model parameters to guarantee flocking. Moreover, it is shown that the system achieves a consensus at an exponential rate.展开更多
In consideration of the problem that the effect of conduit structure on water hammer has been ignored in the classical theory,the Poisson coupling between the fluid and the pipeline was studied and a fourteen-equation...In consideration of the problem that the effect of conduit structure on water hammer has been ignored in the classical theory,the Poisson coupling between the fluid and the pipeline was studied and a fourteen-equation mathematical model of fluid-structure interaction(FSI)was developed.Then,the transfer matrix method(TMM)was used to calculate the modal frequency,modal shape and frequency response.The results were compared with that in experiment to verify the correctness of the TMM and the results show that the fluid-structure coupling has a greater impact on the modal frequencies than the modal shape.Finally,the influence on the response spectrum of different damping ratios was studied and the results show that the natural frequency under different damping ratios has changed little but there is a big difference for the pressure spectrum.With the decreasing of damping ratio,the damping of the system on frequency spectrum is more and more significant and the dispersion and dissipation is more and more apparent.Therefore the appropriate damping ratio should be selected to minimize the effects of the vibration of the FSI.The results provide references for the theory research of FSI in the transient process.展开更多
The interaction of particles with a solid-liquid interface during solidification of metal matrix composites has been investigated theoretically in this paper.Owing to the presence of particles in the melt,the shape of...The interaction of particles with a solid-liquid interface during solidification of metal matrix composites has been investigated theoretically in this paper.Owing to the presence of particles in the melt,the shape of the solidification front and solute concentration field in front of solidification interface have been disturbed The thermodynamic method was employed,and a mathematical expression of the shape of the solidification interface and solute concentration field were deduced.Meanwhile,a theory is developed for evaluation of critical velocities of particles pushed by the solidification interface.A numerical simulation is done in which the critical velocity is evaluated as a function of particle size,thermal conductivity,diffusion coefficient,temperature gradient at the solidification front,the solid-liquid interfacial energy and the melt viscosity.The critical velocity is shown to be closely linked to the shape of the solidification interface and solute concentration field, and hence all the parameters also affect the shape of the solidification interface and solute concentration field of the front.展开更多
There have been several developments in determining the spontaneous combustion liability of coal. Most of the methods of concern have purely been based on the internal properties of the coal itself. The relation betwe...There have been several developments in determining the spontaneous combustion liability of coal. Most of the methods of concern have purely been based on the internal properties of the coal itself. The relation between the crossing-point method and the electrical resistance of coal was examined here to outline the spontaneous combustion tendency of coal, The electrical resistance property of coal was looked into as a decision-making parameter of the interaction matrix concept for the final decision on the spontaneous combustion tendency.展开更多
Formulation/pharmaceutical excipients play a major role in formulating drug candidates,with the objectives of ease of administration,targeted delivery and complete availability.Many excipients used in pharmaceutical f...Formulation/pharmaceutical excipients play a major role in formulating drug candidates,with the objectives of ease of administration,targeted delivery and complete availability.Many excipients used in pharmaceutical formulations are orphanized in preclinical drug discovery.These orphan excipients could enhance formulatability of highly lipophilic compounds.Additionally,they are safe in preclinical species when used below the LD50 values.However,when the excipients are used in formulating compounds with diverse physico-chemical properties,they pose challenges by modulating study results through their bioanalytical matrix effects.Excipients invariably present in study samples and not in the calibration curve standards cause over-/under-estimation of exposures.Thus,the mechanism by which excipients cause matrix effects and strategies to nullify these effects needs to be revisited.Furthermore,formulation excipients cause drug interactions by moderating the pathways of drug metabolizing enzymes and drug transport proteins.Although it is not possible to get rid of excipient driven interactions,it is always advised to be aware of these interactions and apply the knowledge to draw meaningful conclusions from study results.In this review,we will comprehensively discuss a)orphan excipients that have wider applications in preclinical formulations,b)bioanalytical matrix effects and possible approaches to mitigating these effects,and c)excipient driven drug interactions and strategies to alleviate the impacts of drug interactions.展开更多
Versican belongs to the family of the large aggregating chondroitin sulfate proteoglycans located primarily within the extracellular matrix (ECM). Versican, like other members of its family, has unique N- and C-term...Versican belongs to the family of the large aggregating chondroitin sulfate proteoglycans located primarily within the extracellular matrix (ECM). Versican, like other members of its family, has unique N- and C-terminal globular regions, each with multiple motifs. A large glycosaminoglycan-binding region lies between them. This review will begin by outlining these structures, in the context of ECM proteoglycans. The diverse binding partners afforded to versican by virtue of its modular design will then be examined. These include ECM components, such as hyaluronan, type Ⅰ collagen, tenascin-R, fibulin-1, and -2, fibrillin-1, fibronectin, P- and L-selectins, and chemokines. Versican also binds to the cell surface proteins CD44, integrin β1, epidermal growth factor receptor, and P-selectin glycoprotein ligand-1. These multiple interactors play important roles in cell behaviour, and the roles of versican in modulating such processes are discussed.展开更多
Based on the transfer matrix method and the virtual source simulation technique, this paper proposes a novel semi-analytical and semi-numerical method for solving 2-D sound- structure interaction problems under a harm...Based on the transfer matrix method and the virtual source simulation technique, this paper proposes a novel semi-analytical and semi-numerical method for solving 2-D sound- structure interaction problems under a harmonic excitation.Within any integration segment, as long as its length is small enough,along the circumferential curvilinear coordinate,the non- homogeneous matrix differential equation of an elastic ring of complex geometrical shape can be rewritten in terms of the homogeneous one by the method of extended homogeneous capacity proposed in this paper.For the exterior fluid domain,the multi-circular virtual source simulation technique is adopted.The source density distributed on each virtual circular curve may be ex- panded as the Fourier's series.Combining with the inverse fast Fourier transformation,a higher accuracy and efficiency method for solving 2-D exterior Helmholtz's problems is presented in this paper.In the aspect of solution to the coupling equations,the state vectors of elastic ring induced by the given harmonic excitation and generalized forces of coefficients of the Fourier series can be obtained respectively by using a high precision integration scheme combined with the method of extended homogeneous capacity put forward in this paper.According to the superposition princi- ple and compatibility conditions at the interface between the elastic ring and fluid,the algebraic equation of system can be directly constructed by using the least square approximation.Examples of acoustic radiation from two typical fluid-loaded elastic rings under a harmonic concentrated force are presented.Numerical results show that the method proposed is more efficient than the mixed FE-BE method in common use.展开更多
In dealing with the square lattice model,we replace the traditionally needed Born-Von Karmann periodic boundary condition with additional Hamiltonian terms to make up a ring lattice.In doing so,the lattice Green's...In dealing with the square lattice model,we replace the traditionally needed Born-Von Karmann periodic boundary condition with additional Hamiltonian terms to make up a ring lattice.In doing so,the lattice Green's function of an infinite square lattice in the second nearest-neighbour interaction approximation can be derived by means of the matrix Green's function method.It is shown that the density of states may change when the second nearest-neighbour interaction is turned on.展开更多
A brain tumor occurs when abnormal cells grow, sometimes very rapidly, into an abnormal mass of tissue. The tumor can infect normal tissue, so there is an interaction between healthy and infected cell. The aim of this...A brain tumor occurs when abnormal cells grow, sometimes very rapidly, into an abnormal mass of tissue. The tumor can infect normal tissue, so there is an interaction between healthy and infected cell. The aim of this paper is to propose some efficient and accurate numerical methods for the computational solution of one-dimensional continuous basic models for the growth and control of brain tumors. After computing the analytical solution, we construct approximations of the solution to the problem using a standard second order finite difference method for space discretization and the Crank-Nicolson method for time discretization. Then, we investigate the convergence behavior of Conjugate gradient and generalized minimum residual as Krylov subspace methods to solve the tridiagonal toeplitz matrix system derived.展开更多
A large database is desired for machine learning(ML) technology to make accurate predictions of materials physicochemical properties based on their molecular structure.When a large database is not available,the develo...A large database is desired for machine learning(ML) technology to make accurate predictions of materials physicochemical properties based on their molecular structure.When a large database is not available,the development of proper featurization method based on physicochemical nature of target proprieties can improve the predictive power of ML models with a smaller database.In this work,we show that two new featurization methods,volume occupation spatial matrix and heat contribution spatial matrix,can improve the accuracy in predicting energetic materials' crystal density(ρ_(crystal)) and solid phase enthalpy of formation(H_(f,solid)) using a database containing 451 energetic molecules.Their mean absolute errors are reduced from 0.048 g/cm~3 and 24.67 kcal/mol to 0.035 g/cm~3 and 9.66 kcal/mol,respectively.By leave-one-out-cross-validation,the newly developed ML models can be used to determine the performance of most kinds of energetic materials except cubanes.Our ML models are applied to predict ρ_(crystal) and H_(f,solid) of CHON-based molecules of the 150 million sized PubChem database,and screened out 56 candidates with competitive detonation performance and reasonable chemical structures.With further improvement in future,spatial matrices have the potential of becoming multifunctional ML simulation tools that could provide even better predictions in wider fields of materials science.展开更多
In interactive platforms, we often want to predict which items could be more relevant for users, either based on their previous interactions with the system or their preferences. Such systems are called Recommender Sy...In interactive platforms, we often want to predict which items could be more relevant for users, either based on their previous interactions with the system or their preferences. Such systems are called Recommender Systems. They are divided into three main groups, including content-based, collaborative and hybrid recommenders. In this paper, we focus on collaborative filtering and the improvement of the accuracy of its techniques. Then, we suggest an Ensemble Learning Recommender System model made of a probabilistic model and an efficient matrix factorization method. The interactions between users and the platform are scored by explicit and implicit scores. At each user session, implicit scores are used to train a probabilistic model to compute the maximum likelihood estimator for the probability that an item will be recommended in the next session. The explicit scores are used to know the impact of the user’s vote on an item at the time of the recommendation.展开更多
基金the financial support of the National Basic Research Program(973 Program)(No.2012CB619600)the National Natural Science Foundation(Nos.51131004,51071100,51001071,51511130038,51501111,51471190)+1 种基金the National High-Tech R&D Program(863 Program)(No.2012AA030311)the research grant(Nos.14DZ2261200,15JC1402100,13PJ1404000,14520710100)from Shanghai government
文摘Realizing the uniform dispersion of nanocarbons such as carbon nanotube and graphene in metals, is an essential prerequisite to fully exhibit their enhancement effect in mechanical, thermal, and electrical properties of metal matrix composites(MMCs). In this work, we propose an effective method to achieve uniform distribution of nanocarbons in various metal flakes through a slurry-based method. It relies on the electrostatic interactions between the negatively charged nanocarbons and the positively charged metal flakes when mixed in slurry. For case study, flake metal powders(Al, Mg, Ti,Fe, and Cu) were positively charged in aqueous suspension by spontaneous ionization or cationic surface modification. While nanocarbons, given examples as carboxylic multi-walled carbon nanotubes, pristine single-walled carbon nanotube, and carbon nanotube–graphene oxide hybrid were negatively charged by the ionization of oxygen-containing functional groups or anionic surfactant. It was found that through the electrostatic interaction mechanism, all kinds of nanocarbons can be spontaneously and efficiently adsorbed onto the surface of various metal flakes. The development of such a versatile method would provide us great opportunities to fabricate advanced MMCs with appealing properties.
文摘In this paper, we study the flocking behavior of a thermodynamic Cucker–Smale model with local velocity interactions. Using the spectral gap of a connected stochastic matrix, together with an elaborate estimate on perturbations of a linearized system, we provide a sufficient framework in terms of initial data and model parameters to guarantee flocking. Moreover, it is shown that the system achieves a consensus at an exponential rate.
文摘In consideration of the problem that the effect of conduit structure on water hammer has been ignored in the classical theory,the Poisson coupling between the fluid and the pipeline was studied and a fourteen-equation mathematical model of fluid-structure interaction(FSI)was developed.Then,the transfer matrix method(TMM)was used to calculate the modal frequency,modal shape and frequency response.The results were compared with that in experiment to verify the correctness of the TMM and the results show that the fluid-structure coupling has a greater impact on the modal frequencies than the modal shape.Finally,the influence on the response spectrum of different damping ratios was studied and the results show that the natural frequency under different damping ratios has changed little but there is a big difference for the pressure spectrum.With the decreasing of damping ratio,the damping of the system on frequency spectrum is more and more significant and the dispersion and dissipation is more and more apparent.Therefore the appropriate damping ratio should be selected to minimize the effects of the vibration of the FSI.The results provide references for the theory research of FSI in the transient process.
文摘The interaction of particles with a solid-liquid interface during solidification of metal matrix composites has been investigated theoretically in this paper.Owing to the presence of particles in the melt,the shape of the solidification front and solute concentration field in front of solidification interface have been disturbed The thermodynamic method was employed,and a mathematical expression of the shape of the solidification interface and solute concentration field were deduced.Meanwhile,a theory is developed for evaluation of critical velocities of particles pushed by the solidification interface.A numerical simulation is done in which the critical velocity is evaluated as a function of particle size,thermal conductivity,diffusion coefficient,temperature gradient at the solidification front,the solid-liquid interfacial energy and the melt viscosity.The critical velocity is shown to be closely linked to the shape of the solidification interface and solute concentration field, and hence all the parameters also affect the shape of the solidification interface and solute concentration field of the front.
文摘There have been several developments in determining the spontaneous combustion liability of coal. Most of the methods of concern have purely been based on the internal properties of the coal itself. The relation between the crossing-point method and the electrical resistance of coal was examined here to outline the spontaneous combustion tendency of coal, The electrical resistance property of coal was looked into as a decision-making parameter of the interaction matrix concept for the final decision on the spontaneous combustion tendency.
文摘Formulation/pharmaceutical excipients play a major role in formulating drug candidates,with the objectives of ease of administration,targeted delivery and complete availability.Many excipients used in pharmaceutical formulations are orphanized in preclinical drug discovery.These orphan excipients could enhance formulatability of highly lipophilic compounds.Additionally,they are safe in preclinical species when used below the LD50 values.However,when the excipients are used in formulating compounds with diverse physico-chemical properties,they pose challenges by modulating study results through their bioanalytical matrix effects.Excipients invariably present in study samples and not in the calibration curve standards cause over-/under-estimation of exposures.Thus,the mechanism by which excipients cause matrix effects and strategies to nullify these effects needs to be revisited.Furthermore,formulation excipients cause drug interactions by moderating the pathways of drug metabolizing enzymes and drug transport proteins.Although it is not possible to get rid of excipient driven interactions,it is always advised to be aware of these interactions and apply the knowledge to draw meaningful conclusions from study results.In this review,we will comprehensively discuss a)orphan excipients that have wider applications in preclinical formulations,b)bioanalytical matrix effects and possible approaches to mitigating these effects,and c)excipient driven drug interactions and strategies to alleviate the impacts of drug interactions.
文摘Versican belongs to the family of the large aggregating chondroitin sulfate proteoglycans located primarily within the extracellular matrix (ECM). Versican, like other members of its family, has unique N- and C-terminal globular regions, each with multiple motifs. A large glycosaminoglycan-binding region lies between them. This review will begin by outlining these structures, in the context of ECM proteoglycans. The diverse binding partners afforded to versican by virtue of its modular design will then be examined. These include ECM components, such as hyaluronan, type Ⅰ collagen, tenascin-R, fibulin-1, and -2, fibrillin-1, fibronectin, P- and L-selectins, and chemokines. Versican also binds to the cell surface proteins CD44, integrin β1, epidermal growth factor receptor, and P-selectin glycoprotein ligand-1. These multiple interactors play important roles in cell behaviour, and the roles of versican in modulating such processes are discussed.
基金Project supported by the National Natural Science Foundation of China (No.10172038)
文摘Based on the transfer matrix method and the virtual source simulation technique, this paper proposes a novel semi-analytical and semi-numerical method for solving 2-D sound- structure interaction problems under a harmonic excitation.Within any integration segment, as long as its length is small enough,along the circumferential curvilinear coordinate,the non- homogeneous matrix differential equation of an elastic ring of complex geometrical shape can be rewritten in terms of the homogeneous one by the method of extended homogeneous capacity proposed in this paper.For the exterior fluid domain,the multi-circular virtual source simulation technique is adopted.The source density distributed on each virtual circular curve may be ex- panded as the Fourier's series.Combining with the inverse fast Fourier transformation,a higher accuracy and efficiency method for solving 2-D exterior Helmholtz's problems is presented in this paper.In the aspect of solution to the coupling equations,the state vectors of elastic ring induced by the given harmonic excitation and generalized forces of coefficients of the Fourier series can be obtained respectively by using a high precision integration scheme combined with the method of extended homogeneous capacity put forward in this paper.According to the superposition princi- ple and compatibility conditions at the interface between the elastic ring and fluid,the algebraic equation of system can be directly constructed by using the least square approximation.Examples of acoustic radiation from two typical fluid-loaded elastic rings under a harmonic concentrated force are presented.Numerical results show that the method proposed is more efficient than the mixed FE-BE method in common use.
文摘In dealing with the square lattice model,we replace the traditionally needed Born-Von Karmann periodic boundary condition with additional Hamiltonian terms to make up a ring lattice.In doing so,the lattice Green's function of an infinite square lattice in the second nearest-neighbour interaction approximation can be derived by means of the matrix Green's function method.It is shown that the density of states may change when the second nearest-neighbour interaction is turned on.
文摘A brain tumor occurs when abnormal cells grow, sometimes very rapidly, into an abnormal mass of tissue. The tumor can infect normal tissue, so there is an interaction between healthy and infected cell. The aim of this paper is to propose some efficient and accurate numerical methods for the computational solution of one-dimensional continuous basic models for the growth and control of brain tumors. After computing the analytical solution, we construct approximations of the solution to the problem using a standard second order finite difference method for space discretization and the Crank-Nicolson method for time discretization. Then, we investigate the convergence behavior of Conjugate gradient and generalized minimum residual as Krylov subspace methods to solve the tridiagonal toeplitz matrix system derived.
基金support from the Ministry of Education(MOE) Singapore Tier 1 (RG8/20)。
文摘A large database is desired for machine learning(ML) technology to make accurate predictions of materials physicochemical properties based on their molecular structure.When a large database is not available,the development of proper featurization method based on physicochemical nature of target proprieties can improve the predictive power of ML models with a smaller database.In this work,we show that two new featurization methods,volume occupation spatial matrix and heat contribution spatial matrix,can improve the accuracy in predicting energetic materials' crystal density(ρ_(crystal)) and solid phase enthalpy of formation(H_(f,solid)) using a database containing 451 energetic molecules.Their mean absolute errors are reduced from 0.048 g/cm~3 and 24.67 kcal/mol to 0.035 g/cm~3 and 9.66 kcal/mol,respectively.By leave-one-out-cross-validation,the newly developed ML models can be used to determine the performance of most kinds of energetic materials except cubanes.Our ML models are applied to predict ρ_(crystal) and H_(f,solid) of CHON-based molecules of the 150 million sized PubChem database,and screened out 56 candidates with competitive detonation performance and reasonable chemical structures.With further improvement in future,spatial matrices have the potential of becoming multifunctional ML simulation tools that could provide even better predictions in wider fields of materials science.
文摘In interactive platforms, we often want to predict which items could be more relevant for users, either based on their previous interactions with the system or their preferences. Such systems are called Recommender Systems. They are divided into three main groups, including content-based, collaborative and hybrid recommenders. In this paper, we focus on collaborative filtering and the improvement of the accuracy of its techniques. Then, we suggest an Ensemble Learning Recommender System model made of a probabilistic model and an efficient matrix factorization method. The interactions between users and the platform are scored by explicit and implicit scores. At each user session, implicit scores are used to train a probabilistic model to compute the maximum likelihood estimator for the probability that an item will be recommended in the next session. The explicit scores are used to know the impact of the user’s vote on an item at the time of the recommendation.