The microphase-separating behaviors of two types of star-diblock copolymers （Ax）4（By）4 and （A^Bg）4 in thin films are studied using the simulation technique of dissipative particle dynamics. A variety of ordered ...The microphase-separating behaviors of two types of star-diblock copolymers （Ax）4（By）4 and （A^Bg）4 in thin films are studied using the simulation technique of dissipative particle dynamics. A variety of ordered mesostructures have been observed and the simulated phase diagrams show obvious symmetries for the （Ax）4（By）a films and asymmetries for the （AxBy）4 films, besides, it is easier for the （Ax）4（By）4 than for the （A^By）4 to carry out microphase separation under the same conditions, which has been recognized in bulk and can be ascribed to the structural difference between the two types of star copolymers. There are some correspondences between the mesostructures formed in the film and those formed in bulk at the same composition fraction. Decreasing the thickness of film and strengthening the A-B repulsion both help the mesostructures enhance the degree of order. Composition fraction dependences of the mean-square radius of gyration in the two types of star copolymer films are almost contrary, which can be attributed to the differences in their respective structures. These findings can provide a guide to designing novel microstructures involving star-diblock copolymers via geometrical confinement.展开更多
The interactions of cnoidal waves with a submerged quartercircular breakwater are investigated by a ReynoldsAveraged Navier–Stokes(RANS) flow solver with a Volume of Fluid(VOF) surface capturing scheme(RANSVOF) model...The interactions of cnoidal waves with a submerged quartercircular breakwater are investigated by a ReynoldsAveraged Navier–Stokes(RANS) flow solver with a Volume of Fluid(VOF) surface capturing scheme(RANSVOF) model. The vertical variation of the instantaneous velocity indicates that flow separation occurs at the boundary layer near the breakwater. The temporal evolution of the velocity and vorticity fields demonstrates vortex generation and shedding around the submerged quartercircular breakwater due to the flow separation. An empirical relationship between the vortex intensity and a few hydrodynamic parameters is proposed based on parametric analysis. In addition, the instantaneous and time-averaged vorticity fields reveal a pair of vortices of opposite signs at the breakwater which are expected to have significant effect on sediment entrainment, suspension, and transportation,therefore, scour on the leeside of the breakwater.展开更多
The dynamics of phase separation in two-dimensional binary fluid with low-middle densities was investigated by molecular dynamics simulation. The spinodal decomposition region for symmetric systems may be divided into...The dynamics of phase separation in two-dimensional binary fluid with low-middle densities was investigated by molecular dynamics simulation. The spinodal decomposition region for symmetric systems may be divided into the diffusive and kinematic region. At an elevated temperature, the motion of particles is diffusive. At a middle temperature, the kinematic mechanism takes effect on the systems with middle density, and the diffusive mechanism holds only for the dilute system. At a low temperature, the phase separation obeys the kinematic mechanism in a wide range of density. For asymmetric systems, the growth of particles A (majority) is different from that of particles B (minority). The diffusive and kinematic regions for the majority are similar to those of symmetric system. The growth exponent for the minority is related to its absolute density and temperature because of its small density.展开更多
The dynamic scaling behaviour of late-stage phase separation and coarsening mechanisms of L12 and D022 in Ni75AlxV25-x （3 ≤ x ≤ 10, at.%） alloys are studied using the microscopic phase-field dynamic model. The mic...The dynamic scaling behaviour of late-stage phase separation and coarsening mechanisms of L12 and D022 in Ni75AlxV25-x （3 ≤ x ≤ 10, at.%） alloys are studied using the microscopic phase-field dynamic model. The microelaso ticity field is incorporated into the diffusion dynamic model. The results show the morphology and coarsening dynamics being greatly changed by the elastic interactions among different precipitates, the particles aligning along the dominant directions, the average domain size （ADS） of L12 and D022 deviating from the exponent of temporal power-law, and the growth slowing down due to the increasing of elastic interactions. The dynamic scaling regime of late-stage coarsening of the precipitates is attained. Thus the scaling behaviour of structure function is also applicable for elastic interaction systems. It is also found that the variations of ADS and scaling function depend on the volume fraction of precipitates.展开更多
Tensile strain of porous membrane materials can broaden their capacity in gas separation.In this work,using van der Waals corrected density functional theory(DFT)and molecular dynamics(MD)simulations,the performance a...Tensile strain of porous membrane materials can broaden their capacity in gas separation.In this work,using van der Waals corrected density functional theory(DFT)and molecular dynamics(MD)simulations,the performance and mechanism of CO2/CH4 separation through strain-oriented graphdiyne(GDY)monolayer were studied by applying lateral strain.It is demonstrated that the CO2 permeance peaks at 1.29×10^6 gas permeation units(GPU)accompanied with CO2/CH4 selectivity of 5.27×10^3 under ultimate strain,both of which are far beyond the Robeson’s limit.Furthermore,the GDY membrane exhibited a decreasing gas diffusion energy barrier and increasing permeance with the increase of applied tensile strain.CO2 molecule tends to reoriented itself vertically to permeate the membrane.Finally,the CO2 permeability decreases with the increase of the temperature from300 K to 500 K due to conserving of rotational freedom,suggesting an abnormal permeance of CO2 in relation to temperature.Our theoretical results suggest that the stretchable GDY monolayer holds great promise to be an excellent candidate for CO2/CH4 separation,owing to its extremely high selectivity and permeability of CO2.展开更多
The transition process within a Laminar Separation Bubble(LSB)that formed on a compressor blade surface was investigated using Large Eddy Simulations(LESs)at a Reynolds number of 1.5×10^(5) and incidence angles o...The transition process within a Laminar Separation Bubble(LSB)that formed on a compressor blade surface was investigated using Large Eddy Simulations(LESs)at a Reynolds number of 1.5×10^(5) and incidence angles of 0°,+3°,and+5°.The vortex dynamics in the separated shear layers were compared at various incidence angles and its effects on the loss generation were clarified through entropy analysis.Results showed that transition onset,which was accurately identified by the Linear Stability Theory(LST),was significantly promoted at the increased incidence angle.As such,the development of LSB was suppressed and the relative role of viscous instability played in the transition process was weakened.At the incidence angle of 0°,two-dimensional spanwise vortices detached from the blade surface and roiled up periodically,which were further stretched and eventually evolved into large-scale hairpin vortices.As time passed,the fully developed hairpin vortices broke down into small-scale eddies.Meanwhile,the flow near the wall reversely ejected into the outer separated shear layers and a sweeping process happened subsequently,forcing the separated shear layers to reattach and accelerating the generation of turbulent fluctuations.By comparison,the strength of vortex rolling-up was weakened at higher incidence angles,and the vortex pairing and breakdown of large-scale vortices were less pronounced.Therefore,the level of turbulent fluctuations that generated in the separated shear layers was reduced.Detailed entropy analysis showed that the turbulent dissipation effect related to the Reynolds shear stresses determined the largest amount of positive entropy generation,which declined to a lower level as the incidence angle increased from 0°to+5°.Correspondingly,the profile loss was reduced by 50.4%.展开更多
The behaviors of unsteady flow structures and corresponding hydrodynamics for a pitching hydrofoil are investigated numerically and theoretically in the present paper.The aims are to derive the total lift by finite-do...The behaviors of unsteady flow structures and corresponding hydrodynamics for a pitching hydrofoil are investigated numerically and theoretically in the present paper.The aims are to derive the total lift by finite-domain impulse theory for subcavitating flow(σ=8.0)and cavitating flow(σ=3.0),and to quantify the distinct impact of individual vortex structures on the transient lift to appreciate the interplay among cavitation,flow structures,and vortex dynamics.The motion of the hydrofoil is set to pitch up clockwise with an almost constant rate from 0°to 15°and then back to 0°,for the Reynolds number,7.5×105,and the frequency,0.2 Hz,respectively.The results reveal that the presence of cavities delays the migration of the laminar separation bubble(LSB)from the trailing edge(TE)to the leading edge(LE),consequently postponing the hysteresis in the inflection of lift coefficients.The eventual stall under the sub-cavitation regime is the result of LSB bursting.While the instabilities within the leading-edge LSB induce the convection of cavitation-dominated vortices under the cavitation regime instead.Having validated the lift coefficients on the hydrofoil through the finite-domain impulse theory using the standard force expression,the Lamb vector integral emerges as the main contribution to the generation of unsteady lift.Moreover,the typical vortices’contributions to the transient lift during dynamic stall are accurately quantified.The analysis indicates that the clockwise leading-edge vortex(−LEV)contributes positively,while the counterclockwise trailing-edge vortex(+TEV)contributes negatively.The negative influence becomes particularly pronounced after reaching the peak of total lift,as the shedding of the concentrated wake vortex precipitates a sharp decline due to a predominant negative lift contribution from the TEV region.Generally,the vortices’contribution is relatively modest in sub-cavitating flow,but it is notably more significant in the context of incipient cavitating flow.展开更多
Understanding the liquid-liquid phase separation(LLPS)of immunoglobulin G(IgG)is crucial,as it profoundly influences IgG’s biological activity and stability.In this study,we employed coarse-grained molecular dynamics...Understanding the liquid-liquid phase separation(LLPS)of immunoglobulin G(IgG)is crucial,as it profoundly influences IgG’s biological activity and stability.In this study,we employed coarse-grained molecular dynamics simulations to systematically investigate the phase separation behavior of IgG.We first constructed two types of IgG models:all-pair IgG model and partial-pair IgG model,and compared the coexistence curve from our simulations with experimental data.Our results showed that the partial-pair IgG model aligns better with the experimental critical temperature and critical density.Using this model,we then calculated the temperature-dependent variations of IgG’s radius of gyration,surface tension,viscosity,etc.More importantly,we demonstrated that variations in the interaction strengths among IgG molecules significantly influence their phase separation behavior.Specifically,a higher standard deviation of interaction strength at different temperatures is found to lead to more stable phase-separated states.Furthermore,we observed that the introduction of repulsive polymers and strongly attractive polymers consistently enhances IgG phase separation,while weakly attractive polymers exhibit a dual regulatory effect on the phase separation.Overall,this study provides valuable insights into the mechanisms governing IgG phase behavior,with potential implications for optimizing biopharmaceutical products.展开更多
Electrochemically switched ion exchange(ESIX)is an effective technology for extracting high-valueadded ions from dilute solutions.This study focuses on Li^(+)extraction by employing a comprehensive model to analyze in...Electrochemically switched ion exchange(ESIX)is an effective technology for extracting high-valueadded ions from dilute solutions.This study focuses on Li^(+)extraction by employing a comprehensive model to analyze interaction between fluidic dynamics,electric field and ion transport.The model combines Butler-Volmer equation modified by electroactive site concentration,Nernst-Planck equation and Navier-Stokes equation.It is found that the chamber width affects solution phase resistance,thereby altering the pote ntial distribution and influencing the current distribution within the membrane.A narrow chamber increases current density in the solid phase of the membrane,enhancing Li^(+) extraction.The solution flow-field not only enhances convective transport but also increases the current density in the solid phase,promoting Li^(+) extraction.There is a synergistic effect between fluid-flow-field and electric-field for ion separation,which is only significant when the chamber width is greater than 2 mm.The synergistic mechanism differs from that in the capacitive deionization system.Therefore,the performance decline caused by a wide chamber can be compensated for by increasing the fluid-flow rate,utilizing the synergistic effect between the flu id-flow-field and electric-field to optimize the lithium extraction efficiency in the ESIX system.展开更多
The separation of Ca2+and Mg2+ions from phosphoric acid-nitric acid aqueous solution is very significant for the neutralization process of nitrophosphate fertilizer.This paper studied the adsorption equilibrium,kineti...The separation of Ca2+and Mg2+ions from phosphoric acid-nitric acid aqueous solution is very significant for the neutralization process of nitrophosphate fertilizer.This paper studied the adsorption equilibrium,kinetics,and dynamic separation of Ca2+and Mg2+ions by strong acid cation resin,and the effects of phosphoric acid and nitric acid on the adsorption process were investigated.The results reveal that the adsorption process of Ca2+and Mg2+ions in pure water on resin is in good agreement with the Langmuir isotherm model and their maximal adsorption capacities are 1.86 mmol·g-1 and 1.83 mmol·g-1,respectively.The adsorption kinetics of Ca2+and Mg2+ions on resin fits better with the pseudo-first-order model,and the adsorption equilibrium in pure water is reached within 10 min contact time,while at the present of phosphoric acid,the adsorption rate of Ca2+and Mg2+ions on resin will go down.The dynamic separation experiments demonstrate that the designed column adsorption is able to undertake the separation of metal ions from the mix acids aqueous solution,but the dynamic operation should control the flow rate of mix acid solution.Besides nitric acid solution was proved to be effective to completely regenerate the spent resin and achieve the recyclable operation of separation process.展开更多
The efficientseparation of C_(3)H_(6) and C_(3)H_(8) is a key challenge in the petrochemical industry.A zinc-based flexible metal—organic framework(Zn—anthracenedicarboxylic acid(ADC)—triazole(TRZ))was designed thr...The efficientseparation of C_(3)H_(6) and C_(3)H_(8) is a key challenge in the petrochemical industry.A zinc-based flexible metal—organic framework(Zn—anthracenedicarboxylic acid(ADC)—triazole(TRZ))was designed through dual ligand construction.The material forms a two-dimensional layered structure via TRZ ligands,with ADC ligands serving as interlayer pillars to construct a three-dimensional pillarlayered structure,combining the stability of rigid aromatic rings with the dynamic responsiveness of flexible structures.The flexible pores of Zn—ADC—TRZ can be reversibly opened and closed under the thermal effect,and the adsorption capacity and the opening pressure of the gas can be adjusted with the increase of temperature,thereby enabling achieve the best separation effect under different partial pressures of the gas.Specifically,temperature modulation leads to increase the opening pressure of Zn—ADC—TRZ,enabling significantadsorption difference between C_(3)H_(6) and C_(3)H_(8).At 313 K and 50 kPa,Zn—ADC—TRZ achieves the highest adsorption ratio(24)of C_(3)H_(6) and C_(3)H_(8) while maintaining substantial C_(3)H_(6) adsorption capacity,thereby facilitating efficientseparation of equimolar gases.This work demonstrates the potential of temperature-responsive flexible metal—organic frameworks for energyefficientolefinpurification,offering novel insights into low-energy consumption separation technology.展开更多
The transient critical boundary of dynamic security region (DSR) can be approximated by a few hyper planes correlated with instability separation modes. A method to fast predict instability separation modes is propose...The transient critical boundary of dynamic security region (DSR) can be approximated by a few hyper planes correlated with instability separation modes. A method to fast predict instability separation modes is proposed for DSR calculation in power injection space. The method identifies coherent generation groups by the developed K-medoids algorithm, taking a similarity matrix derived from the reachability Grammian as the index. As an experimental result, reachability Grammian matrices under local injections are approximately invariant. It indicates that the generator coherency identifications are nearly consistent for different injections. Then instability separation modes can be predicted at the normal operating point, while average initial acceleration is considered as the measure of the critical generator group to amend the error. Moreover, based on these predicted instability separation modes, a critical point search strategy for DSR calculation is illustrated in the reduced injection space of the critical generators. The proposed method was evaluated using New England Test System, and the computation accuracy and speed in determining the practical DSR were improved.展开更多
To determine the physical significance of the impact toughness parameters and accurately characterize the low temperature impact toughness of transmission tower material Q420 B,the finite element model of Charpy impac...To determine the physical significance of the impact toughness parameters and accurately characterize the low temperature impact toughness of transmission tower material Q420 B,the finite element model of Charpy impact test is established on the basis of experiment.The simulation and test results are verified,and the specimen fracture is analyzed by scanning electron microscope.The formation and growth mechanism of the crack are dynamically analyzed.On this basis,energy separation method is used to investigate the effect of low temperature on impact toughness.The results show that the simulation and test results are in good agreement,and the ductile-brittle transition temperature of Q420 B is about-50 ℃.The breaking process of the specimen is divided into the crack formation and propagation.When temperature drops from 20 to-60 ℃,the crack propagation energy decreases from 51.0 to 11.9 J,the crack formation energy reduces from 39.9 to 15.8 J,and the fracture time of the material drops from 1.8 to 0.6 ms.展开更多
A non-linear non-ideal model, taking into account non-linear competitive isotherms, axial dispersion, film mass transfer, intraparticle diffusion, and port periodic switching, was developed to simulate the dynamics of...A non-linear non-ideal model, taking into account non-linear competitive isotherms, axial dispersion, film mass transfer, intraparticle diffusion, and port periodic switching, was developed to simulate the dynamics of simulated moving bed chromatography (SMBC). The model equations were solved by a new efficient numerical technique of orthogonal collocation on finite elements with periodical movement of concentration vector. The simulated SMBC performance is in accordance with the experimental results reported in the literature for separation of l,1'-bi-2-naphthol enantiomers using SMBC. This model is useful for design, operation, optimization and scale-up of non-linear SMBC for chiral separations with significant non-ideal effects, especially for high solute concentration and small intraparticle diffusion coefficient or large chiral stationary phase particle.展开更多
The parachute container cover ejection separation is the first and foremost motion for the return capsule recovery system,which is related to the success of a recovery system.Adopting the computational fluid dynamics(...The parachute container cover ejection separation is the first and foremost motion for the return capsule recovery system,which is related to the success of a recovery system.Adopting the computational fluid dynamics(CFD)simulation and flight dynamics coupling method,the parachute container cover ejection separation is simulated.The rationality of the ejection separation speed and dynamic characteristics of the separation process is analyzed.Meanwhile,the influences of angle of attack,Mach number and ejection separation speed on the parachute container cover ejection are also investigated.Results show that the ejection separation speed design is reasonable.It has a certain design margin for parachute container cover to escape from the wake region,and to pull out the drag parachute completely.The results may provide a theoretical basis for recovery system engineering design of the lunar exploration project.展开更多
Using theoretical analysis and three-dimensional Langevin dynamics simulations, we investigate the influence of chain rigidity on the ejection dynamics of polymers from a nanochannel. We find that there exist two dist...Using theoretical analysis and three-dimensional Langevin dynamics simulations, we investigate the influence of chain rigidity on the ejection dynamics of polymers from a nanochannel. We find that there exist two distinct dynamical regimes divided by a critical chain length for both flexible and semiflexible chains. At the short chain regime, semiflexible chains eject faster than flexible chains of the same chain length due to the longer occupying length. In contrast, at the long chain regime, semiflexible chains eject slower than flexible ones as the effective entropic driving force decreases. Based on these results, we propose that the nanochannels could be used to separate flexible and semiflexible chains effectively.展开更多
Membrane technology has been used for H_2 purification. In this paper, the systematic density functional simulations are conducted to study the separation of H_2 from the impurity gases(H_2, N_2, H_2 O, CO, Cl_2, and ...Membrane technology has been used for H_2 purification. In this paper, the systematic density functional simulations are conducted to study the separation of H_2 from the impurity gases(H_2, N_2, H_2 O, CO, Cl_2, and CH_4) by the bilayer porous graphitic carbon nitride(g-C_3 N_4) membrane. Theoretically, the bilayer g-C3 N4 membrane with a diameter of about3.25 A? should be a perfect candidate for H_2 purification from these mixed gases, which is verified by the high selectivity(S) for H_2 over other kinds of gases(3.43 × 1028 for H_2/N2; 1.40 × 1028 for H_262/H_2 O; 1.60 × 10 for H_2/CO; 4.30 × 10^(14) for H_2/Cl_2; 2.50 × 10^(55) for H_2/CH_4), and the permeance(P) of H_2(13 mol/m^2·s·Pa) across the bilayer g-C_3 N_4 membrane at 300 K, which should be of great potential in energy and environmental research. Our studies highlight a new approach towards the final goal of high P and high S molecular-sieving membranes used in simple structural engineering.展开更多
This research discusses the separation of methane gas from three different gas mixtures,CH4/H2 S,CH4/N2 and CH4/CO2,using a modified silicon carbide nanosheet(Si CNS)membrane using both molecular dynamics(MD)and compu...This research discusses the separation of methane gas from three different gas mixtures,CH4/H2 S,CH4/N2 and CH4/CO2,using a modified silicon carbide nanosheet(Si CNS)membrane using both molecular dynamics(MD)and computational fluid dynamics(CFD)methods.The research examines the effects of different structures of the Si CNSs on the separation of these gas mixtures.Various parameters including the potential of the mean force,separation factor,permeation rate,selectivity and diffusivity are discussed in detail.Our MD simulations showed that the separation of CH4/H2 S,and CH4/CO2 mixtures was successful,while simulation demonstrated a poor result for the CH4/N2 mixture.The effect of temperature on the diffusivity of gas is also discussed,and a correlation is introduced for diffusivity as a function of temperature.The evaluated value for diffusivity is then used in the CFD method to investigate the permeation rate of gas mixtures.展开更多
The results of molecular dynamics （MD） simulations on transport process of CO2 and CH4 gases in poly（ether-b- amide） （PEBAX）/nanosilica membranes are discussed. The diffusion coefficients for CH4 and CO2 gases a...The results of molecular dynamics （MD） simulations on transport process of CO2 and CH4 gases in poly（ether-b- amide） （PEBAX）/nanosilica membranes are discussed. The diffusion coefficients for CH4 and CO2 gases at 6 cases with different amounts of nanosilica loading in the simulation boxes are presented. The results show that diffusion coefficients for CO2 gas in all cases are larger than those for the CH4 one. Moreover 10% nanosilica loading case shows maximum effects on diffusion coefficients and improves them by more than 68% and 157% for CO2 and CH4 gases, respectively. Additionally, the results of 3-D Cartesian trajectories and displacements curves are presented and the jumping attempt of CO2 is significantly more than that of CH4. Due to the rubbery state of PEBAX membranes in ambient temperature, the results confirm that channel lifetimes are very short and then back diffusion is not observed for this polymer.展开更多
文摘The microphase-separating behaviors of two types of star-diblock copolymers （Ax）4（By）4 and （A^Bg）4 in thin films are studied using the simulation technique of dissipative particle dynamics. A variety of ordered mesostructures have been observed and the simulated phase diagrams show obvious symmetries for the （Ax）4（By）a films and asymmetries for the （AxBy）4 films, besides, it is easier for the （Ax）4（By）4 than for the （A^By）4 to carry out microphase separation under the same conditions, which has been recognized in bulk and can be ascribed to the structural difference between the two types of star copolymers. There are some correspondences between the mesostructures formed in the film and those formed in bulk at the same composition fraction. Decreasing the thickness of film and strengthening the A-B repulsion both help the mesostructures enhance the degree of order. Composition fraction dependences of the mean-square radius of gyration in the two types of star copolymer films are almost contrary, which can be attributed to the differences in their respective structures. These findings can provide a guide to designing novel microstructures involving star-diblock copolymers via geometrical confinement.
基金financially supported by the National Natural Science Foundation of China(Grant Nos.51509178 and 51509177)the Natural Science Foundation of Tianjin City(Grant No.14JCYBJC22100)the Natural Science Foundation of Tianjin Education Commission(Grant No.2017KJ046)
文摘The interactions of cnoidal waves with a submerged quartercircular breakwater are investigated by a ReynoldsAveraged Navier–Stokes(RANS) flow solver with a Volume of Fluid(VOF) surface capturing scheme(RANSVOF) model. The vertical variation of the instantaneous velocity indicates that flow separation occurs at the boundary layer near the breakwater. The temporal evolution of the velocity and vorticity fields demonstrates vortex generation and shedding around the submerged quartercircular breakwater due to the flow separation. An empirical relationship between the vortex intensity and a few hydrodynamic parameters is proposed based on parametric analysis. In addition, the instantaneous and time-averaged vorticity fields reveal a pair of vortices of opposite signs at the breakwater which are expected to have significant effect on sediment entrainment, suspension, and transportation,therefore, scour on the leeside of the breakwater.
文摘The dynamics of phase separation in two-dimensional binary fluid with low-middle densities was investigated by molecular dynamics simulation. The spinodal decomposition region for symmetric systems may be divided into the diffusive and kinematic region. At an elevated temperature, the motion of particles is diffusive. At a middle temperature, the kinematic mechanism takes effect on the systems with middle density, and the diffusive mechanism holds only for the dilute system. At a low temperature, the phase separation obeys the kinematic mechanism in a wide range of density. For asymmetric systems, the growth of particles A (majority) is different from that of particles B (minority). The diffusive and kinematic regions for the majority are similar to those of symmetric system. The growth exponent for the minority is related to its absolute density and temperature because of its small density.
基金Project supported by the National Natural Science Foundation of China （Grant No 50071046） and the National High Technology and Development Program of China （Grant No 2002AA331050）, and the Doctorate Foundation of Northwestern Polytechnical University of China （Grant No CX200507）.
文摘The dynamic scaling behaviour of late-stage phase separation and coarsening mechanisms of L12 and D022 in Ni75AlxV25-x （3 ≤ x ≤ 10, at.%） alloys are studied using the microscopic phase-field dynamic model. The microelaso ticity field is incorporated into the diffusion dynamic model. The results show the morphology and coarsening dynamics being greatly changed by the elastic interactions among different precipitates, the particles aligning along the dominant directions, the average domain size （ADS） of L12 and D022 deviating from the exponent of temporal power-law, and the growth slowing down due to the increasing of elastic interactions. The dynamic scaling regime of late-stage coarsening of the precipitates is attained. Thus the scaling behaviour of structure function is also applicable for elastic interaction systems. It is also found that the variations of ADS and scaling function depend on the volume fraction of precipitates.
基金financial support received from the National Natural Science Foundation of China(21776301)the Science Foundation of China University of Petroleum,Beijing(2462018BJC004)。
文摘Tensile strain of porous membrane materials can broaden their capacity in gas separation.In this work,using van der Waals corrected density functional theory(DFT)and molecular dynamics(MD)simulations,the performance and mechanism of CO2/CH4 separation through strain-oriented graphdiyne(GDY)monolayer were studied by applying lateral strain.It is demonstrated that the CO2 permeance peaks at 1.29×10^6 gas permeation units(GPU)accompanied with CO2/CH4 selectivity of 5.27×10^3 under ultimate strain,both of which are far beyond the Robeson’s limit.Furthermore,the GDY membrane exhibited a decreasing gas diffusion energy barrier and increasing permeance with the increase of applied tensile strain.CO2 molecule tends to reoriented itself vertically to permeate the membrane.Finally,the CO2 permeability decreases with the increase of the temperature from300 K to 500 K due to conserving of rotational freedom,suggesting an abnormal permeance of CO2 in relation to temperature.Our theoretical results suggest that the stretchable GDY monolayer holds great promise to be an excellent candidate for CO2/CH4 separation,owing to its extremely high selectivity and permeability of CO2.
基金co-supported by the National Natural Science Foundation of China(No.51836008)the National Science and Technology Major Project of China(No.2017-II-0010-0024)。
文摘The transition process within a Laminar Separation Bubble(LSB)that formed on a compressor blade surface was investigated using Large Eddy Simulations(LESs)at a Reynolds number of 1.5×10^(5) and incidence angles of 0°,+3°,and+5°.The vortex dynamics in the separated shear layers were compared at various incidence angles and its effects on the loss generation were clarified through entropy analysis.Results showed that transition onset,which was accurately identified by the Linear Stability Theory(LST),was significantly promoted at the increased incidence angle.As such,the development of LSB was suppressed and the relative role of viscous instability played in the transition process was weakened.At the incidence angle of 0°,two-dimensional spanwise vortices detached from the blade surface and roiled up periodically,which were further stretched and eventually evolved into large-scale hairpin vortices.As time passed,the fully developed hairpin vortices broke down into small-scale eddies.Meanwhile,the flow near the wall reversely ejected into the outer separated shear layers and a sweeping process happened subsequently,forcing the separated shear layers to reattach and accelerating the generation of turbulent fluctuations.By comparison,the strength of vortex rolling-up was weakened at higher incidence angles,and the vortex pairing and breakdown of large-scale vortices were less pronounced.Therefore,the level of turbulent fluctuations that generated in the separated shear layers was reduced.Detailed entropy analysis showed that the turbulent dissipation effect related to the Reynolds shear stresses determined the largest amount of positive entropy generation,which declined to a lower level as the incidence angle increased from 0°to+5°.Correspondingly,the profile loss was reduced by 50.4%.
基金supported by the National Science Foundation of China (Grant Nos.52279081,and 51839001).
文摘The behaviors of unsteady flow structures and corresponding hydrodynamics for a pitching hydrofoil are investigated numerically and theoretically in the present paper.The aims are to derive the total lift by finite-domain impulse theory for subcavitating flow(σ=8.0)and cavitating flow(σ=3.0),and to quantify the distinct impact of individual vortex structures on the transient lift to appreciate the interplay among cavitation,flow structures,and vortex dynamics.The motion of the hydrofoil is set to pitch up clockwise with an almost constant rate from 0°to 15°and then back to 0°,for the Reynolds number,7.5×105,and the frequency,0.2 Hz,respectively.The results reveal that the presence of cavities delays the migration of the laminar separation bubble(LSB)from the trailing edge(TE)to the leading edge(LE),consequently postponing the hysteresis in the inflection of lift coefficients.The eventual stall under the sub-cavitation regime is the result of LSB bursting.While the instabilities within the leading-edge LSB induce the convection of cavitation-dominated vortices under the cavitation regime instead.Having validated the lift coefficients on the hydrofoil through the finite-domain impulse theory using the standard force expression,the Lamb vector integral emerges as the main contribution to the generation of unsteady lift.Moreover,the typical vortices’contributions to the transient lift during dynamic stall are accurately quantified.The analysis indicates that the clockwise leading-edge vortex(−LEV)contributes positively,while the counterclockwise trailing-edge vortex(+TEV)contributes negatively.The negative influence becomes particularly pronounced after reaching the peak of total lift,as the shedding of the concentrated wake vortex precipitates a sharp decline due to a predominant negative lift contribution from the TEV region.Generally,the vortices’contribution is relatively modest in sub-cavitating flow,but it is notably more significant in the context of incipient cavitating flow.
基金supported by the National Natural Science Foundation of China(Grant Nos.12222506,12347102,and 12174184).
文摘Understanding the liquid-liquid phase separation(LLPS)of immunoglobulin G(IgG)is crucial,as it profoundly influences IgG’s biological activity and stability.In this study,we employed coarse-grained molecular dynamics simulations to systematically investigate the phase separation behavior of IgG.We first constructed two types of IgG models:all-pair IgG model and partial-pair IgG model,and compared the coexistence curve from our simulations with experimental data.Our results showed that the partial-pair IgG model aligns better with the experimental critical temperature and critical density.Using this model,we then calculated the temperature-dependent variations of IgG’s radius of gyration,surface tension,viscosity,etc.More importantly,we demonstrated that variations in the interaction strengths among IgG molecules significantly influence their phase separation behavior.Specifically,a higher standard deviation of interaction strength at different temperatures is found to lead to more stable phase-separated states.Furthermore,we observed that the introduction of repulsive polymers and strongly attractive polymers consistently enhances IgG phase separation,while weakly attractive polymers exhibit a dual regulatory effect on the phase separation.Overall,this study provides valuable insights into the mechanisms governing IgG phase behavior,with potential implications for optimizing biopharmaceutical products.
基金supported by the National Natural Science Foundation of China(22378285,92475117 and U21A20303)。
文摘Electrochemically switched ion exchange(ESIX)is an effective technology for extracting high-valueadded ions from dilute solutions.This study focuses on Li^(+)extraction by employing a comprehensive model to analyze interaction between fluidic dynamics,electric field and ion transport.The model combines Butler-Volmer equation modified by electroactive site concentration,Nernst-Planck equation and Navier-Stokes equation.It is found that the chamber width affects solution phase resistance,thereby altering the pote ntial distribution and influencing the current distribution within the membrane.A narrow chamber increases current density in the solid phase of the membrane,enhancing Li^(+) extraction.The solution flow-field not only enhances convective transport but also increases the current density in the solid phase,promoting Li^(+) extraction.There is a synergistic effect between fluid-flow-field and electric-field for ion separation,which is only significant when the chamber width is greater than 2 mm.The synergistic mechanism differs from that in the capacitive deionization system.Therefore,the performance decline caused by a wide chamber can be compensated for by increasing the fluid-flow rate,utilizing the synergistic effect between the flu id-flow-field and electric-field to optimize the lithium extraction efficiency in the ESIX system.
基金Supported by a grant from Tianji Coal Chemical Group Co.Ltd.(Project no.2012-1978)Shenzhen Batian Ecological Engineering Co.,Ltd.(Project no.2013-0909).
文摘The separation of Ca2+and Mg2+ions from phosphoric acid-nitric acid aqueous solution is very significant for the neutralization process of nitrophosphate fertilizer.This paper studied the adsorption equilibrium,kinetics,and dynamic separation of Ca2+and Mg2+ions by strong acid cation resin,and the effects of phosphoric acid and nitric acid on the adsorption process were investigated.The results reveal that the adsorption process of Ca2+and Mg2+ions in pure water on resin is in good agreement with the Langmuir isotherm model and their maximal adsorption capacities are 1.86 mmol·g-1 and 1.83 mmol·g-1,respectively.The adsorption kinetics of Ca2+and Mg2+ions on resin fits better with the pseudo-first-order model,and the adsorption equilibrium in pure water is reached within 10 min contact time,while at the present of phosphoric acid,the adsorption rate of Ca2+and Mg2+ions on resin will go down.The dynamic separation experiments demonstrate that the designed column adsorption is able to undertake the separation of metal ions from the mix acids aqueous solution,but the dynamic operation should control the flow rate of mix acid solution.Besides nitric acid solution was proved to be effective to completely regenerate the spent resin and achieve the recyclable operation of separation process.
基金financial support from the National Natural Science Foundation of China(22422810,22090062,22278288)Natural Science Foundation of Shanxi Province(202203021223004).
文摘The efficientseparation of C_(3)H_(6) and C_(3)H_(8) is a key challenge in the petrochemical industry.A zinc-based flexible metal—organic framework(Zn—anthracenedicarboxylic acid(ADC)—triazole(TRZ))was designed through dual ligand construction.The material forms a two-dimensional layered structure via TRZ ligands,with ADC ligands serving as interlayer pillars to construct a three-dimensional pillarlayered structure,combining the stability of rigid aromatic rings with the dynamic responsiveness of flexible structures.The flexible pores of Zn—ADC—TRZ can be reversibly opened and closed under the thermal effect,and the adsorption capacity and the opening pressure of the gas can be adjusted with the increase of temperature,thereby enabling achieve the best separation effect under different partial pressures of the gas.Specifically,temperature modulation leads to increase the opening pressure of Zn—ADC—TRZ,enabling significantadsorption difference between C_(3)H_(6) and C_(3)H_(8).At 313 K and 50 kPa,Zn—ADC—TRZ achieves the highest adsorption ratio(24)of C_(3)H_(6) and C_(3)H_(8) while maintaining substantial C_(3)H_(6) adsorption capacity,thereby facilitating efficientseparation of equimolar gases.This work demonstrates the potential of temperature-responsive flexible metal—organic frameworks for energyefficientolefinpurification,offering novel insights into low-energy consumption separation technology.
基金Supported by National Natural Science Foundation of China (No.50595413)Special Fund of the National Fundamental Research of China(No.2004CB217904)+4 种基金US EPRI under Agreement EP-P29464/C9966Foundation for the Author of National Excellent Doctoral Disserta-tion (No.200439)Key Project of Ministry of Education of China(No.105047)Program for New Century Excellent Talents in University,Fok Ying Tung Education Foundation (No.104019)Innovation Fund of Tianjin Municipal (2006-09)
文摘The transient critical boundary of dynamic security region (DSR) can be approximated by a few hyper planes correlated with instability separation modes. A method to fast predict instability separation modes is proposed for DSR calculation in power injection space. The method identifies coherent generation groups by the developed K-medoids algorithm, taking a similarity matrix derived from the reachability Grammian as the index. As an experimental result, reachability Grammian matrices under local injections are approximately invariant. It indicates that the generator coherency identifications are nearly consistent for different injections. Then instability separation modes can be predicted at the normal operating point, while average initial acceleration is considered as the measure of the critical generator group to amend the error. Moreover, based on these predicted instability separation modes, a critical point search strategy for DSR calculation is illustrated in the reduced injection space of the critical generators. The proposed method was evaluated using New England Test System, and the computation accuracy and speed in determining the practical DSR were improved.
文摘To determine the physical significance of the impact toughness parameters and accurately characterize the low temperature impact toughness of transmission tower material Q420 B,the finite element model of Charpy impact test is established on the basis of experiment.The simulation and test results are verified,and the specimen fracture is analyzed by scanning electron microscope.The formation and growth mechanism of the crack are dynamically analyzed.On this basis,energy separation method is used to investigate the effect of low temperature on impact toughness.The results show that the simulation and test results are in good agreement,and the ductile-brittle transition temperature of Q420 B is about-50 ℃.The breaking process of the specimen is divided into the crack formation and propagation.When temperature drops from 20 to-60 ℃,the crack propagation energy decreases from 51.0 to 11.9 J,the crack formation energy reduces from 39.9 to 15.8 J,and the fracture time of the material drops from 1.8 to 0.6 ms.
基金Supported by the National Natural Science Foundation of China(No.20206027)and the Natural Science Foundation of Zhejiang Province(No.202046).
文摘A non-linear non-ideal model, taking into account non-linear competitive isotherms, axial dispersion, film mass transfer, intraparticle diffusion, and port periodic switching, was developed to simulate the dynamics of simulated moving bed chromatography (SMBC). The model equations were solved by a new efficient numerical technique of orthogonal collocation on finite elements with periodical movement of concentration vector. The simulated SMBC performance is in accordance with the experimental results reported in the literature for separation of l,1'-bi-2-naphthol enantiomers using SMBC. This model is useful for design, operation, optimization and scale-up of non-linear SMBC for chiral separations with significant non-ideal effects, especially for high solute concentration and small intraparticle diffusion coefficient or large chiral stationary phase particle.
基金Supported by the Aeronautical Science Foundation of China(2012ZC52035)
文摘The parachute container cover ejection separation is the first and foremost motion for the return capsule recovery system,which is related to the success of a recovery system.Adopting the computational fluid dynamics(CFD)simulation and flight dynamics coupling method,the parachute container cover ejection separation is simulated.The rationality of the ejection separation speed and dynamic characteristics of the separation process is analyzed.Meanwhile,the influences of angle of attack,Mach number and ejection separation speed on the parachute container cover ejection are also investigated.Results show that the ejection separation speed design is reasonable.It has a certain design margin for parachute container cover to escape from the wake region,and to pull out the drag parachute completely.The results may provide a theoretical basis for recovery system engineering design of the lunar exploration project.
基金financially supported by the National Natural Science Foundation of China(Nos.21225421 and 21474099)the 973 Program of Ministry of Science and Technology of China(MOST)(No.2014CB845605)+1 种基金the Fundamental Research Funds for the Central Universities(No.WK2060200020)the China Postdoctoral Science Foundation(No.2015M581998)
文摘Using theoretical analysis and three-dimensional Langevin dynamics simulations, we investigate the influence of chain rigidity on the ejection dynamics of polymers from a nanochannel. We find that there exist two distinct dynamical regimes divided by a critical chain length for both flexible and semiflexible chains. At the short chain regime, semiflexible chains eject faster than flexible chains of the same chain length due to the longer occupying length. In contrast, at the long chain regime, semiflexible chains eject slower than flexible ones as the effective entropic driving force decreases. Based on these results, we propose that the nanochannels could be used to separate flexible and semiflexible chains effectively.
基金Project supported by the Fundamental Research Funds for the Central Universities,China(Grant No.2018B19414)the Natural Science Foundation of Jiangsu Province,China(Grant No.BK20161501)+5 种基金the Six Talent Peaks Project in Jiangsu Province,China(Grant No.2015-XCL-010)the National Natural Science Foundation of China(Grant Nos.51776094 and 51406075)the Program of Henan Provincial Department of Education,China(Grant No.16A330004)the Special Fund of Nanyang Normal University,China(Grant No.ZX2016003)the Science and Technology Program of Henan Department of Science and Technology,China(Grant No.182102310609)the Scientific Research and Service Platform Fund of Henan Province,China(Grant No.2016151)
文摘Membrane technology has been used for H_2 purification. In this paper, the systematic density functional simulations are conducted to study the separation of H_2 from the impurity gases(H_2, N_2, H_2 O, CO, Cl_2, and CH_4) by the bilayer porous graphitic carbon nitride(g-C_3 N_4) membrane. Theoretically, the bilayer g-C3 N4 membrane with a diameter of about3.25 A? should be a perfect candidate for H_2 purification from these mixed gases, which is verified by the high selectivity(S) for H_2 over other kinds of gases(3.43 × 1028 for H_2/N2; 1.40 × 1028 for H_262/H_2 O; 1.60 × 10 for H_2/CO; 4.30 × 10^(14) for H_2/Cl_2; 2.50 × 10^(55) for H_2/CH_4), and the permeance(P) of H_2(13 mol/m^2·s·Pa) across the bilayer g-C_3 N_4 membrane at 300 K, which should be of great potential in energy and environmental research. Our studies highlight a new approach towards the final goal of high P and high S molecular-sieving membranes used in simple structural engineering.
文摘This research discusses the separation of methane gas from three different gas mixtures,CH4/H2 S,CH4/N2 and CH4/CO2,using a modified silicon carbide nanosheet(Si CNS)membrane using both molecular dynamics(MD)and computational fluid dynamics(CFD)methods.The research examines the effects of different structures of the Si CNSs on the separation of these gas mixtures.Various parameters including the potential of the mean force,separation factor,permeation rate,selectivity and diffusivity are discussed in detail.Our MD simulations showed that the separation of CH4/H2 S,and CH4/CO2 mixtures was successful,while simulation demonstrated a poor result for the CH4/N2 mixture.The effect of temperature on the diffusivity of gas is also discussed,and a correlation is introduced for diffusivity as a function of temperature.The evaluated value for diffusivity is then used in the CFD method to investigate the permeation rate of gas mixtures.
文摘The results of molecular dynamics （MD） simulations on transport process of CO2 and CH4 gases in poly（ether-b- amide） （PEBAX）/nanosilica membranes are discussed. The diffusion coefficients for CH4 and CO2 gases at 6 cases with different amounts of nanosilica loading in the simulation boxes are presented. The results show that diffusion coefficients for CO2 gas in all cases are larger than those for the CH4 one. Moreover 10% nanosilica loading case shows maximum effects on diffusion coefficients and improves them by more than 68% and 157% for CO2 and CH4 gases, respectively. Additionally, the results of 3-D Cartesian trajectories and displacements curves are presented and the jumping attempt of CO2 is significantly more than that of CH4. Due to the rubbery state of PEBAX membranes in ambient temperature, the results confirm that channel lifetimes are very short and then back diffusion is not observed for this polymer.
