Molecular simulation plays an increasingly important role in studying the properties of complex fluid systems containing charges,such as ions,piezoelectric materials,ionic liquids,ionic surfactants,polyelectrolytes,zw...Molecular simulation plays an increasingly important role in studying the properties of complex fluid systems containing charges,such as ions,piezoelectric materials,ionic liquids,ionic surfactants,polyelectrolytes,zwitterionic materials,nucleic acids,proteins,biomembranes and etc.,where the electrostatic interactions are of special significance.Several methods have been available for treating the electrostatic interactions in explicit and implicit solvent models.Accurate and efficient treatment of such interactions has therefore always been one of the most challenging issues in classical molecular dynamics simulations due to their inhomogeneity and long-range characteristics.Currently,two major challenges remain in the application field of electrostatic interactions in molecular simulations;(i)improving the representation of electrostatic interactions while reducing the computational costs in molecular simulations;(ii)revealing the role of electrostatic interactions in regulating the specific properties of complex fluids.In this review,the calculation methods of electrostatic interactions,including basic principles,applicable conditions,advantages and disadvantages are summarized and compared.Subsequently,the specific role of electrostatic interactions in governing the properties and behaviors of different complex fluids is emphasized and explained.Finally,challenges and perspective on the computational study of charged systems are given.展开更多
Cylindrical and spherical dust-electron-acoustic （DEA） shock waves and double layers in an unmagnetized, col- lisionless, complex or dusty plasma system are carried out. The plasma system is assumed to be composed o...Cylindrical and spherical dust-electron-acoustic （DEA） shock waves and double layers in an unmagnetized, col- lisionless, complex or dusty plasma system are carried out. The plasma system is assumed to be composed of inertial and viscous cold electron fluids, nonextensive distributed hot electrons, Maxwellian ions, and negatively charged stationary dust grains. The standard reductive perturbation technique is used to derive the nonlinear dynamical equations, that is, the nonplanar Burgers equation and the nonplanar further Burgers equation. They are also numerically analyzed to investigate the basic features of shock waves and double layers （DLs）. It is observed that the roles of the viscous cold electron fluids, nonextensivity of hot electrons, and other plasma parameters in this investigation have significantly modified the basic features （such as, polarity, amplitude and width） of the nonplanar DEA shock waves and DLs. It is also observed that the strength of the shock is maximal for the spherical geometry, intermediate for cylindrical geometry, while it is minimal for the planar geometry. The findings of our results obtained from this theoretical investigation may be useful in understanding the nonlinear phenomena associated with the nonplanar DEA waves in both space and laboratory plasmas.展开更多
In spite of the impending flattening of Moore’s law,the complexity and size of the systems we are interested in keep on increasing.This challenges the computer simulation tools due to the expensive computational cost...In spite of the impending flattening of Moore’s law,the complexity and size of the systems we are interested in keep on increasing.This challenges the computer simulation tools due to the expensive computational cost.Fortunately,advanced theoretical methods can be considered as alternatives to accurately and efficiently capture the structural and thermodynamic properties of complex inhomogeneous fluids.In the last decades,classical density functional theory(cDFT)has proven to be a sophisticated,robust,and efficient approach for studying complex inhomogeneous fluids.In this work,we present a pedagogical introduction to a broadly accessible open-source density functional theory software package named"an advanced theoretical tool for inhomogeneous fluids"(Atif)and of the underlying theory.To demonstrate Atif,we take three cases as examples using a typical laptop computer:(i)electric double-layer of asymmetric electrolytes;(ii)adsorptions of sequencedefined semiflexible polyelectrolytes on an oppositely charged surface;and(iii)interactions between surfaces mediated by polyelectrolytes.We believe that this pedagogical introduction will lower the barrier to entry to the use of Atif by experimental as well as theoretical groups.A companion website,which provides all of the relevant sources including codes and examples,is attached.展开更多
The state-of-art Computational Fluid Dynamics （CFD） codes FLUENT is applied in a fine-scale simulation of the wind field over a complex terrain. Several numerical tests are performed to validate the capability of FL...The state-of-art Computational Fluid Dynamics （CFD） codes FLUENT is applied in a fine-scale simulation of the wind field over a complex terrain. Several numerical tests are performed to validate the capability of FLUENT on describing the wind field details over a complex terrain. The results of the numerical tests show that FLUENT can simulate the wind field over extremely complex terrain, which cannot be simulated by mesoscale models. The reason why FLUENT can cope with extremely complex terrain, which can not be coped with by mesoscale models, relies on some particular techniques adopted by FLUENT, such as computer-aided design （CAD） technique, unstructured grid technique and finite volume method. Compared with mesoscale models, FLUENT can describe terrain in much more accurate details and can provide wind simulation results with higher resolution and more accuracy.展开更多
Horizontal gas-liquid two-phase flows widely exist in chemical engineering,oil/gas production and other important industrial processes.Slug flow pattern is the main form of horizontal gas-liquid flows and characterize...Horizontal gas-liquid two-phase flows widely exist in chemical engineering,oil/gas production and other important industrial processes.Slug flow pattern is the main form of horizontal gas-liquid flows and characterized by intermittent motion of film region and slug region.This work aims to develop the ultrasonic Doppler method to realize the simultaneous measurement of the velocity profile and liquid film thickness of slug flow.A single-frequency single-channel transducer is adopted in the design of the field-programmable gate array based ultrasonic Doppler system.A multiple echo repetition technology is used to improve the temporal-spatial resolution for the velocity profile.An experiment of horizontal gas-liquid two-phase flow is implemented in an acrylic pipe with an inner diameter of 20 mm.Considering the aerated characteristics of the liquid slug,slug flow is divided into low-aerated slug flow,high-aerated slug flow and pseudo slug flow.The temporal-spatial velocity distributions of the three kinds of slug flows are reconstructed by using the ultrasonic velocity profile measurement.The evolution characteristics of the average velocity profile in slug flows are investigated.A novel method is proposed to derive the liquid film thickness based on the instantaneous velocity profile.The liquid film thickness can be effectively measured by detecting the position and the size of the bubbles nearly below the elongated gas bubble.Compared with the time of flight method,the film thickness measured by the Doppler system shows a higher accuracy as a bubble layer occurs in the film region.The effect of the gas distribution on the film thickness is uncovered in three kinds of slug flows.展开更多
A bridge function approximation is proposed for a single-component fluid consisting of penetrable sphere interacting via a potential that remains finite and constant for center-center distance smaller than the particl...A bridge function approximation is proposed for a single-component fluid consisting of penetrable sphere interacting via a potential that remains finite and constant for center-center distance smaller than the particle diameter and is zero otherwise. The radial distribution function from the Ornstein-Zernike integral equation combined with the present bridge function approximation is in satisfactory agreement with the corresponding simulation data for all of the investigated state points. The presently calculated excess Helmholtz free energy respectively based on virial route and compressibility route is highly self-consistent, and is in very good agreement with simulational results for the case of low temperatures. The present bridge function approximation, combined with the bridge density functional approximation, can reproduce very accurately density profiles of the penetrable sphere fluid confined in a hard spherical cavity for all the cases where simulational results are available.展开更多
An overview of the smoothed dissipative particle dynamics （SDPD） method is presented in a format that tries to quickly answer questions that often arise among users and newcomers. It is hoped that the status of SDPD...An overview of the smoothed dissipative particle dynamics （SDPD） method is presented in a format that tries to quickly answer questions that often arise among users and newcomers. It is hoped that the status of SDPD is clarified as a mesoscopic particle model and its potentials and limitations are highlighted, as compared with other methods.展开更多
The effect of silica nanoparticles on the rheological characteristics of water-in-heavy oil emulsions has been investigated.Enhanced oil recovery methods for heavy oil production(most especially,thermal fluid injectio...The effect of silica nanoparticles on the rheological characteristics of water-in-heavy oil emulsions has been investigated.Enhanced oil recovery methods for heavy oil production(most especially,thermal fluid injection)usually result in the formation of water-in-oil(W/O)emulsion.In reality,the emulsion produced also contains some fine solid mineral particles such as silica,which,depending on its quantity,may alter the viscosity and/or rheological properties of the fluid.A series of binary-component emulsions were separately prepared by dispersing silica nanoparticles[phase fraction,βs,=0.5%–5.75%(wt/v)]in heavy oil(S/O suspension)and by dispersing water[water cut,θw=10%–53%(v/v)]in heavy oil(W/O emulsion).Ternary-component emulsions comprising heavy oil,water droplets and suspended silica nanoparticles(S/W/O)were also prepared with similar ranges ofθw andβs.The viscosity was measured at different shear rates(5.1–1021.4 s-1)and temperatures(30–70°C).Both binary-component and ternary-component emulsion systems were observed to exhibit nonNewtonian shear thinning behaviour.The viscosity of the heavy oil and W/O emulsions increased in the presence of silica nanoparticles.The effect was,however,less signifi cant belowβs=2%(wt/v).Moreover,a generalized correlation has been proposed to predict the viscosity of both binary-component and ternary-component emulsions.展开更多
In the present study, a three-dimensional computational fluid dynamics simulation together with experimental field measurements was applied to optimize the performance of an industrial hydrocyclone at Sarcheshmeh copp...In the present study, a three-dimensional computational fluid dynamics simulation together with experimental field measurements was applied to optimize the performance of an industrial hydrocyclone at Sarcheshmeh copper complex. In the simulation, the Eulerian–Eulerian approach was used for solid and liquid phases, the latter being water. In this approach, nine continuous phases were considered for the solid particles with different sizes and one continuous phase for water. The continuity and momentum equations with inclusion of buoyancy and drag forces were solved by the finite volume method. The k–e RNG turbulence model was used for modeling of turbulency. There was a good agreement between the simulation results and the experimental data. After validation of the model accuracy, the effect of inlet solid percentage, pulp inlet velocity, rod inserting in the middle of the hydrocyclone and apex diameter on hydrocyclone performance was investigated. The results showed that by decreasing the inlet solid percentage and increasing the pulp inlet velocity, the efficiency of hydrocyclone increased. Decreasing the apex diameter caused an increase in the hydrocyclone efficiency.展开更多
We present a new Dirichlet boundary condition for the rate-type non-Newtonian diffusive constitutive models. The newly proposed boundary condition is compared with two such well-known and popularly used boundary condi...We present a new Dirichlet boundary condition for the rate-type non-Newtonian diffusive constitutive models. The newly proposed boundary condition is compared with two such well-known and popularly used boundary conditions as the pure Neumann condition and the Dirichlet condition by Sureshkumar and Beris. Our condition is demonstrated to be more stable and robust in a number of numerical test cases. A new Dirichlet boundary condition is implemented in the framework of the finite difference Marker and Cell （MAC） method. In this paper, we also present an energy-stable finite difference MAC scheme that preserves the positivity for the conformation tensor and show how the addition of the diffusion helps the energy-stability in a finite difference MAC scheme-setting.展开更多
This paper is concerned with the numerical investigation of a macroscopic model for complex fluids in“1+2”dimension case.We consider the planar pressure driven flow where the direction of the molecules is constraine...This paper is concerned with the numerical investigation of a macroscopic model for complex fluids in“1+2”dimension case.We consider the planar pressure driven flow where the direction of the molecules is constrained in the shear plane.The modified Crank-Nicolson finite difference scheme satisfying a discrete energy law will be developed.By using this scheme,it is observed numerically that the direction of the molecules will tumble from the boundary layer and later on the inner layer with a much longer time period.This is consistent with the theoretical prediction.Moreover,we find some complex phenomena,where the tumbling rises from boundary layer and is then embedded into the interior area more clearly when the viscosity coefficientµof the macro flow has a larger value.The norm of the molecular director d will endure greater change as well.This implies that the viscosity of flow plays the role of an accelerator in the whole complex fluids.Comparing these results with the theoretical analysis,we can find that the gradient of the velocity has direct impact on the tumbling phenomena.These results show that the proposed scheme is capable of exploring some physical phenomena embedded in the macro-micro model.展开更多
A general theory on charges relaxation process in particle-fluid systems is introduced in this article. The method to derive analytical solutions for the charge relaxation equation is illustrated, and some respects fo...A general theory on charges relaxation process in particle-fluid systems is introduced in this article. The method to derive analytical solutions for the charge relaxation equation is illustrated, and some respects for this theory are discussed in detail.展开更多
基金supported by the National Natural Science Foundation of China(21776093,21376089,41976203,21506178,21908066)。
文摘Molecular simulation plays an increasingly important role in studying the properties of complex fluid systems containing charges,such as ions,piezoelectric materials,ionic liquids,ionic surfactants,polyelectrolytes,zwitterionic materials,nucleic acids,proteins,biomembranes and etc.,where the electrostatic interactions are of special significance.Several methods have been available for treating the electrostatic interactions in explicit and implicit solvent models.Accurate and efficient treatment of such interactions has therefore always been one of the most challenging issues in classical molecular dynamics simulations due to their inhomogeneity and long-range characteristics.Currently,two major challenges remain in the application field of electrostatic interactions in molecular simulations;(i)improving the representation of electrostatic interactions while reducing the computational costs in molecular simulations;(ii)revealing the role of electrostatic interactions in regulating the specific properties of complex fluids.In this review,the calculation methods of electrostatic interactions,including basic principles,applicable conditions,advantages and disadvantages are summarized and compared.Subsequently,the specific role of electrostatic interactions in governing the properties and behaviors of different complex fluids is emphasized and explained.Finally,challenges and perspective on the computational study of charged systems are given.
文摘Cylindrical and spherical dust-electron-acoustic （DEA） shock waves and double layers in an unmagnetized, col- lisionless, complex or dusty plasma system are carried out. The plasma system is assumed to be composed of inertial and viscous cold electron fluids, nonextensive distributed hot electrons, Maxwellian ions, and negatively charged stationary dust grains. The standard reductive perturbation technique is used to derive the nonlinear dynamical equations, that is, the nonplanar Burgers equation and the nonplanar further Burgers equation. They are also numerically analyzed to investigate the basic features of shock waves and double layers （DLs）. It is observed that the roles of the viscous cold electron fluids, nonextensivity of hot electrons, and other plasma parameters in this investigation have significantly modified the basic features （such as, polarity, amplitude and width） of the nonplanar DEA shock waves and DLs. It is also observed that the strength of the shock is maximal for the spherical geometry, intermediate for cylindrical geometry, while it is minimal for the planar geometry. The findings of our results obtained from this theoretical investigation may be useful in understanding the nonlinear phenomena associated with the nonplanar DEA waves in both space and laboratory plasmas.
基金financially supported by the National Natural Science Foundation of China(No.21973104)。
文摘In spite of the impending flattening of Moore’s law,the complexity and size of the systems we are interested in keep on increasing.This challenges the computer simulation tools due to the expensive computational cost.Fortunately,advanced theoretical methods can be considered as alternatives to accurately and efficiently capture the structural and thermodynamic properties of complex inhomogeneous fluids.In the last decades,classical density functional theory(cDFT)has proven to be a sophisticated,robust,and efficient approach for studying complex inhomogeneous fluids.In this work,we present a pedagogical introduction to a broadly accessible open-source density functional theory software package named"an advanced theoretical tool for inhomogeneous fluids"(Atif)and of the underlying theory.To demonstrate Atif,we take three cases as examples using a typical laptop computer:(i)electric double-layer of asymmetric electrolytes;(ii)adsorptions of sequencedefined semiflexible polyelectrolytes on an oppositely charged surface;and(iii)interactions between surfaces mediated by polyelectrolytes.We believe that this pedagogical introduction will lower the barrier to entry to the use of Atif by experimental as well as theoretical groups.A companion website,which provides all of the relevant sources including codes and examples,is attached.
基金supported by the National Natural Science Foundation of China(40805004, 40705039 and 90715031)the "Mini-projecton detailed survey and evaluation of wind energy resources"supported by National Climate Center of Chinese Meteoro-logical Administration (CWERA2010002)
文摘The state-of-art Computational Fluid Dynamics （CFD） codes FLUENT is applied in a fine-scale simulation of the wind field over a complex terrain. Several numerical tests are performed to validate the capability of FLUENT on describing the wind field details over a complex terrain. The results of the numerical tests show that FLUENT can simulate the wind field over extremely complex terrain, which cannot be simulated by mesoscale models. The reason why FLUENT can cope with extremely complex terrain, which can not be coped with by mesoscale models, relies on some particular techniques adopted by FLUENT, such as computer-aided design （CAD） technique, unstructured grid technique and finite volume method. Compared with mesoscale models, FLUENT can describe terrain in much more accurate details and can provide wind simulation results with higher resolution and more accuracy.
基金supported by the National Natural Science Foundation of China(41974139,42274148,42074142)。
文摘Horizontal gas-liquid two-phase flows widely exist in chemical engineering,oil/gas production and other important industrial processes.Slug flow pattern is the main form of horizontal gas-liquid flows and characterized by intermittent motion of film region and slug region.This work aims to develop the ultrasonic Doppler method to realize the simultaneous measurement of the velocity profile and liquid film thickness of slug flow.A single-frequency single-channel transducer is adopted in the design of the field-programmable gate array based ultrasonic Doppler system.A multiple echo repetition technology is used to improve the temporal-spatial resolution for the velocity profile.An experiment of horizontal gas-liquid two-phase flow is implemented in an acrylic pipe with an inner diameter of 20 mm.Considering the aerated characteristics of the liquid slug,slug flow is divided into low-aerated slug flow,high-aerated slug flow and pseudo slug flow.The temporal-spatial velocity distributions of the three kinds of slug flows are reconstructed by using the ultrasonic velocity profile measurement.The evolution characteristics of the average velocity profile in slug flows are investigated.A novel method is proposed to derive the liquid film thickness based on the instantaneous velocity profile.The liquid film thickness can be effectively measured by detecting the position and the size of the bubbles nearly below the elongated gas bubble.Compared with the time of flight method,the film thickness measured by the Doppler system shows a higher accuracy as a bubble layer occurs in the film region.The effect of the gas distribution on the film thickness is uncovered in three kinds of slug flows.
基金The project supported by Natural Science Foundation of Education Department of Hunan Province of China under Grant No. 04C711 and National Natural Science Foundation of China under Grant No. 20546004.
文摘A bridge function approximation is proposed for a single-component fluid consisting of penetrable sphere interacting via a potential that remains finite and constant for center-center distance smaller than the particle diameter and is zero otherwise. The radial distribution function from the Ornstein-Zernike integral equation combined with the present bridge function approximation is in satisfactory agreement with the corresponding simulation data for all of the investigated state points. The presently calculated excess Helmholtz free energy respectively based on virial route and compressibility route is highly self-consistent, and is in very good agreement with simulational results for the case of low temperatures. The present bridge function approximation, combined with the bridge density functional approximation, can reproduce very accurately density profiles of the penetrable sphere fluid confined in a hard spherical cavity for all the cases where simulational results are available.
基金Project supported by the Ministerio de Economia y Competitividad od Spain(No.FIS2013-47350-C5-3-R)
文摘An overview of the smoothed dissipative particle dynamics （SDPD） method is presented in a format that tries to quickly answer questions that often arise among users and newcomers. It is hoped that the status of SDPD is clarified as a mesoscopic particle model and its potentials and limitations are highlighted, as compared with other methods.
文摘The effect of silica nanoparticles on the rheological characteristics of water-in-heavy oil emulsions has been investigated.Enhanced oil recovery methods for heavy oil production(most especially,thermal fluid injection)usually result in the formation of water-in-oil(W/O)emulsion.In reality,the emulsion produced also contains some fine solid mineral particles such as silica,which,depending on its quantity,may alter the viscosity and/or rheological properties of the fluid.A series of binary-component emulsions were separately prepared by dispersing silica nanoparticles[phase fraction,βs,=0.5%–5.75%(wt/v)]in heavy oil(S/O suspension)and by dispersing water[water cut,θw=10%–53%(v/v)]in heavy oil(W/O emulsion).Ternary-component emulsions comprising heavy oil,water droplets and suspended silica nanoparticles(S/W/O)were also prepared with similar ranges ofθw andβs.The viscosity was measured at different shear rates(5.1–1021.4 s-1)and temperatures(30–70°C).Both binary-component and ternary-component emulsion systems were observed to exhibit nonNewtonian shear thinning behaviour.The viscosity of the heavy oil and W/O emulsions increased in the presence of silica nanoparticles.The effect was,however,less signifi cant belowβs=2%(wt/v).Moreover,a generalized correlation has been proposed to predict the viscosity of both binary-component and ternary-component emulsions.
文摘In the present study, a three-dimensional computational fluid dynamics simulation together with experimental field measurements was applied to optimize the performance of an industrial hydrocyclone at Sarcheshmeh copper complex. In the simulation, the Eulerian–Eulerian approach was used for solid and liquid phases, the latter being water. In this approach, nine continuous phases were considered for the solid particles with different sizes and one continuous phase for water. The continuity and momentum equations with inclusion of buoyancy and drag forces were solved by the finite volume method. The k–e RNG turbulence model was used for modeling of turbulency. There was a good agreement between the simulation results and the experimental data. After validation of the model accuracy, the effect of inlet solid percentage, pulp inlet velocity, rod inserting in the middle of the hydrocyclone and apex diameter on hydrocyclone performance was investigated. The results showed that by decreasing the inlet solid percentage and increasing the pulp inlet velocity, the efficiency of hydrocyclone increased. Decreasing the apex diameter caused an increase in the hydrocyclone efficiency.
文摘We present a new Dirichlet boundary condition for the rate-type non-Newtonian diffusive constitutive models. The newly proposed boundary condition is compared with two such well-known and popularly used boundary conditions as the pure Neumann condition and the Dirichlet condition by Sureshkumar and Beris. Our condition is demonstrated to be more stable and robust in a number of numerical test cases. A new Dirichlet boundary condition is implemented in the framework of the finite difference Marker and Cell （MAC） method. In this paper, we also present an energy-stable finite difference MAC scheme that preserves the positivity for the conformation tensor and show how the addition of the diffusion helps the energy-stability in a finite difference MAC scheme-setting.
基金Hui Zhang’s research is partially supported by the Key Basic Research Project of the Ministry of Education of China under Grant No.107016the State Key Basic Research Project of China under Grant No.2005CB321704.
文摘This paper is concerned with the numerical investigation of a macroscopic model for complex fluids in“1+2”dimension case.We consider the planar pressure driven flow where the direction of the molecules is constrained in the shear plane.The modified Crank-Nicolson finite difference scheme satisfying a discrete energy law will be developed.By using this scheme,it is observed numerically that the direction of the molecules will tumble from the boundary layer and later on the inner layer with a much longer time period.This is consistent with the theoretical prediction.Moreover,we find some complex phenomena,where the tumbling rises from boundary layer and is then embedded into the interior area more clearly when the viscosity coefficientµof the macro flow has a larger value.The norm of the molecular director d will endure greater change as well.This implies that the viscosity of flow plays the role of an accelerator in the whole complex fluids.Comparing these results with the theoretical analysis,we can find that the gradient of the velocity has direct impact on the tumbling phenomena.These results show that the proposed scheme is capable of exploring some physical phenomena embedded in the macro-micro model.
文摘A general theory on charges relaxation process in particle-fluid systems is introduced in this article. The method to derive analytical solutions for the charge relaxation equation is illustrated, and some respects for this theory are discussed in detail.
