We employ the Green–Kubo(G-K)and Einstein relations to estimate the self-diffusion coefficients(denoted as D_(G)and D_(E),respectively)in two-dimensional(2D)strongly coupled dusty plasmas(SC-DPs)via equilibrium molec...We employ the Green–Kubo(G-K)and Einstein relations to estimate the self-diffusion coefficients(denoted as D_(G)and D_(E),respectively)in two-dimensional(2D)strongly coupled dusty plasmas(SC-DPs)via equilibrium molecular dynamics(EMD)simulations.D_(G)and D_(E)are computed for a broad domain of screening length(κ)and coupling parameters(Г)along with different system sizes.It is observed that both D_(G)and D_(E)decrease linearly with increasing G in warm liquid states and increase with increasingκ.In cold liquid states,the Einstein relation accurately predicts D_(E)in 2D SC-DPs because diffusion motion is close to normal diffusion,but the G-K relation provides overestimations of D_(G),because VACF indicates anomalous diffusion;thus,D_(G)is not accurate.Our new simulation outcomes reveal that D_(G)and D_(E)remain independent of system sizes.Furthermore,our investigations demonstrate that at higher temperatures,D_(G)and D_(E)converge,suggesting diffusion motion close to normal diffusion,while at lower temperatures,these two values diverge.We find reasonable agreement by comparing current and existing numerical,theoretical and experimental data.Moreover,when normalizing diffusion coefficients by the Einstein frequency and testing against the universal temperature scaling law,D_(G)deviates from theoretical curves at low temperatures and k,whereas D_(E)only disagrees with theory at very smallκ(■0.10).These findings provide valuable insight into diagnosing dust component parameters within 2D DP systems and contribute to the broader understanding of diffusion processes in DP environments.展开更多
We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with t...We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ＊ = ρσ3 = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T＊ = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of a 〈 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations fronl the literature.展开更多
The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics meth ods based on the embedded-atom-method （EAM） potential function. The simulated results show that a g...The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics meth ods based on the embedded-atom-method （EAM） potential function. The simulated results show that a good inverse linear relation exists between the natural logarithm of self-diffusion coefficients and temperature, though the results in the litera ture vary somewhat, due to the employment of different potential functions. The estimated activation energy of liquid metals obtained by fitting the Arrhenius formula is close to the experimental data. The temperature-dependent shear-viscosities obtained from the Stokes-Einstein relation in conjunction with the results of molecular dynamics simulation are generally consistent with other values in the literature.展开更多
The self-diffusion problem of Brownian particles under the constraint of quasi-one-dimensional(q1 D) channel has raised wide concern.The hydrodynamic interaction(HI) plays an important role in many practical problems ...The self-diffusion problem of Brownian particles under the constraint of quasi-one-dimensional(q1 D) channel has raised wide concern.The hydrodynamic interaction(HI) plays an important role in many practical problems and two-body interactions remain dominant under q1D constraint.We measure the diffusion coefficient of individual ellipsoid when two ellipsoidal particles are close to each other by video-microscopy measurement.Meanwhile, we obtain the numerical simulation results of diffusion coefficient using finite element software.We find that the self-diffusion coefficient of the ellipsoid decreases exponentially with the decrease of their mutual distance X when X < X0, where X0 is the maximum distance of the ellipsoids to maintain their mutual influence, X0 and the variation rate are related to the aspect ratio p = a/b.The mean squared displacement(MSD) of the ellipsoids indicates that the self-diffusion appears as a crossover region, in which the diffusion coefficient increases as the time increases in the intermediate time regime, which is proven to be caused by the spatial variations affected by the hydrodynamic interactions.These findings indicate that hydrodynamic interaction can significantly affect the self-diffusion behavior of adjacent particles and has important implications to the research of microfluidic problems in blood vessels and bones, drug delivery, and lab-on-chip.展开更多
It has been well acknowledged that molecular water structures at the interface play an important role in the surface properties, such as wetting behavior or surface frictions. Using molecular dynamics simulation, we s...It has been well acknowledged that molecular water structures at the interface play an important role in the surface properties, such as wetting behavior or surface frictions. Using molecular dynamics simulation, we show that the water self-diffusion on the top of the first ordered water layer can be enhanced near a super-hydrophilic solid surface. This is attributed to the fewer number of hydrogen bonds between the first ordered water layer and water molecules above this layer, where the ordered water structures induce much slower relaxation behavior of water dipole and longer lifetime of hydrogen bonds formed within the first layer.展开更多
Utilizing the periodically structured metal-organic framework （MOF） as the reaction vessel is a promising technique to achieve the aligned polymer molecular chains, where the diffusion procedure of the polymer monom...Utilizing the periodically structured metal-organic framework （MOF） as the reaction vessel is a promising technique to achieve the aligned polymer molecular chains, where the diffusion procedure of the polymer monomer inside MOF is one of the key mechanisms. To investigate the diffusion mechanism of fluorinated polymer monomers in MOFs, in this paper the molecular dynamics simulations combined with the density functional theory and the Monte Carlo method are used and the all-atom models of TFMA （trifluoroethyl methacrylate） monomer and two types of MOFs,[Zn2（BDC）2（TED）]n and[Zn2（BPDC）2（TED）]n, are established. The diffusion behaviors of TFMA monomer in these two MOFs are simulated and the main influencing factors are analyzed. The obtained results are as follows. First, the electrostatic interactions between TFMA monomers and MOFs cause the monomers to concentrate in the MOF channel, which slows down the monomer diffusion. Second, the anisotropic shape of the one-dimensional MOF channel leads to different diffusion speeds of monomers in different directions. Third, MOF with a larger pore diameter due to a longer organic ligand,[Zn2（BPDC）2（TED）]n in this paper, facilitates the diffusion of monomers in the MOF channel. Finally, as the number of monomers increases, the self-diffusion coefficient is reduced by the steric effect.展开更多
Organic salts such as spiro-（1,1’）-bipyrrolidinium tetrafluoroborate（[SBP][BF4]） dissolved in liquid acetonitrile（ACN） are a new kind of organic salt solution,which is expected to be used as an electrolyte in e...Organic salts such as spiro-（1,1’）-bipyrrolidinium tetrafluoroborate（[SBP][BF4]） dissolved in liquid acetonitrile（ACN） are a new kind of organic salt solution,which is expected to be used as an electrolyte in electrical double layer capacitors（EDLCs）.To explore the physicochemical properties of the solution,an all-atom force field is established on the basis of AMBER parameter values and quantum mechanical calculations.Molecular dynamics（MD） simulations are carried out to explore the liquid structure and physicochemical properties of [SBP][BF4] electrolyte at room temperature.The computed thermodynamic and transport properties match the available experimental results very well.The microscopic structures of [SBP][BF4] salt solution are also discussed in detail.The method used in this work provides an efficient way of predicting the properties of organic salt solvent as an electrolyte in EDLCs.展开更多
The prey-predator system of three species with cross-diffusion pressure is known to possess a local solution with the maximal existence time T ≤ ∞.By obtaining the bounds of W21-norms of the local solution independe...The prey-predator system of three species with cross-diffusion pressure is known to possess a local solution with the maximal existence time T ≤ ∞.By obtaining the bounds of W21-norms of the local solution independent of T,it is established the global existence of the solution.展开更多
基金support of the Fundamental Research Funds for the Central Universities of China(Grant No.2019ZDPY16).
文摘We employ the Green–Kubo(G-K)and Einstein relations to estimate the self-diffusion coefficients(denoted as D_(G)and D_(E),respectively)in two-dimensional(2D)strongly coupled dusty plasmas(SC-DPs)via equilibrium molecular dynamics(EMD)simulations.D_(G)and D_(E)are computed for a broad domain of screening length(κ)and coupling parameters(Г)along with different system sizes.It is observed that both D_(G)and D_(E)decrease linearly with increasing G in warm liquid states and increase with increasingκ.In cold liquid states,the Einstein relation accurately predicts D_(E)in 2D SC-DPs because diffusion motion is close to normal diffusion,but the G-K relation provides overestimations of D_(G),because VACF indicates anomalous diffusion;thus,D_(G)is not accurate.Our new simulation outcomes reveal that D_(G)and D_(E)remain independent of system sizes.Furthermore,our investigations demonstrate that at higher temperatures,D_(G)and D_(E)converge,suggesting diffusion motion close to normal diffusion,while at lower temperatures,these two values diverge.We find reasonable agreement by comparing current and existing numerical,theoretical and experimental data.Moreover,when normalizing diffusion coefficients by the Einstein frequency and testing against the universal temperature scaling law,D_(G)deviates from theoretical curves at low temperatures and k,whereas D_(E)only disagrees with theory at very smallκ(■0.10).These findings provide valuable insight into diagnosing dust component parameters within 2D DP systems and contribute to the broader understanding of diffusion processes in DP environments.
基金supported by the National Natural Science Foundation of China (Grant No. 51076128)the National High Technology Research and Development Program of China (Grant No. 2009AA05Z107)
文摘We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ＊ = ρσ3 = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T＊ = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of a 〈 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations fronl the literature.
基金supported by the National Natural Science Foundation of China(Grant Nos.11032003 and 11221202)the National Basic Research Program of China(Grant No.2010CB731600)
文摘The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics meth ods based on the embedded-atom-method （EAM） potential function. The simulated results show that a good inverse linear relation exists between the natural logarithm of self-diffusion coefficients and temperature, though the results in the litera ture vary somewhat, due to the employment of different potential functions. The estimated activation energy of liquid metals obtained by fitting the Arrhenius formula is close to the experimental data. The temperature-dependent shear-viscosities obtained from the Stokes-Einstein relation in conjunction with the results of molecular dynamics simulation are generally consistent with other values in the literature.
基金Project supported by the National Natural Science Foundation of China(Grants Nos.U1738118 and 11372314)the Strategic Priority Research Program on Space Science,the Chinese Academy of Sciences(A)(Grant Nos.XDA04020202 and XDA04020406)the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB22040301)
文摘The self-diffusion problem of Brownian particles under the constraint of quasi-one-dimensional(q1 D) channel has raised wide concern.The hydrodynamic interaction(HI) plays an important role in many practical problems and two-body interactions remain dominant under q1D constraint.We measure the diffusion coefficient of individual ellipsoid when two ellipsoidal particles are close to each other by video-microscopy measurement.Meanwhile, we obtain the numerical simulation results of diffusion coefficient using finite element software.We find that the self-diffusion coefficient of the ellipsoid decreases exponentially with the decrease of their mutual distance X when X < X0, where X0 is the maximum distance of the ellipsoids to maintain their mutual influence, X0 and the variation rate are related to the aspect ratio p = a/b.The mean squared displacement(MSD) of the ellipsoids indicates that the self-diffusion appears as a crossover region, in which the diffusion coefficient increases as the time increases in the intermediate time regime, which is proven to be caused by the spatial variations affected by the hydrodynamic interactions.These findings indicate that hydrodynamic interaction can significantly affect the self-diffusion behavior of adjacent particles and has important implications to the research of microfluidic problems in blood vessels and bones, drug delivery, and lab-on-chip.
基金supported by the National Natural Science Foundation of China(Grant Nos.11290164,11674345,and U1532260)the Key Research Program of Chinese Academy of Sciences(Grant Nos.KJZD-EW-M03 and QYZDJ-SSW-SLH019)+3 种基金the Youth Innovation Promotion Association,Chinese Academy of Sciences,the Shanghai Supercomputer Center of Chinathe Computer Network Information Center of Chinese Academy of Sciencesthe Special Program for Applied Research on Super Computation of the NSFC–Guangdong Joint Fund(the second phase)China
文摘It has been well acknowledged that molecular water structures at the interface play an important role in the surface properties, such as wetting behavior or surface frictions. Using molecular dynamics simulation, we show that the water self-diffusion on the top of the first ordered water layer can be enhanced near a super-hydrophilic solid surface. This is attributed to the fewer number of hydrogen bonds between the first ordered water layer and water molecules above this layer, where the ordered water structures induce much slower relaxation behavior of water dipole and longer lifetime of hydrogen bonds formed within the first layer.
基金Project supported by the National Natural Science Foundation of China(Grant No.61575096)
文摘Utilizing the periodically structured metal-organic framework （MOF） as the reaction vessel is a promising technique to achieve the aligned polymer molecular chains, where the diffusion procedure of the polymer monomer inside MOF is one of the key mechanisms. To investigate the diffusion mechanism of fluorinated polymer monomers in MOFs, in this paper the molecular dynamics simulations combined with the density functional theory and the Monte Carlo method are used and the all-atom models of TFMA （trifluoroethyl methacrylate） monomer and two types of MOFs,[Zn2（BDC）2（TED）]n and[Zn2（BPDC）2（TED）]n, are established. The diffusion behaviors of TFMA monomer in these two MOFs are simulated and the main influencing factors are analyzed. The obtained results are as follows. First, the electrostatic interactions between TFMA monomers and MOFs cause the monomers to concentrate in the MOF channel, which slows down the monomer diffusion. Second, the anisotropic shape of the one-dimensional MOF channel leads to different diffusion speeds of monomers in different directions. Third, MOF with a larger pore diameter due to a longer organic ligand,[Zn2（BPDC）2（TED）]n in this paper, facilitates the diffusion of monomers in the MOF channel. Finally, as the number of monomers increases, the self-diffusion coefficient is reduced by the steric effect.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.21476172 and 51172160)the National High Technology Research and Development Program of China(Grant No.2013AA050905)the Natural Science Foundation of Tianjin,China(Grant Nos.12JCZDJC28400,14RCHZGX00859,14JCTPJC00484,and 14JCQNJC07200)
文摘Organic salts such as spiro-（1,1’）-bipyrrolidinium tetrafluoroborate（[SBP][BF4]） dissolved in liquid acetonitrile（ACN） are a new kind of organic salt solution,which is expected to be used as an electrolyte in electrical double layer capacitors（EDLCs）.To explore the physicochemical properties of the solution,an all-atom force field is established on the basis of AMBER parameter values and quantum mechanical calculations.Molecular dynamics（MD） simulations are carried out to explore the liquid structure and physicochemical properties of [SBP][BF4] electrolyte at room temperature.The computed thermodynamic and transport properties match the available experimental results very well.The microscopic structures of [SBP][BF4] salt solution are also discussed in detail.The method used in this work provides an efficient way of predicting the properties of organic salt solvent as an electrolyte in EDLCs.
基金Supported by the Fundamental Research Funds for the Central Universities SCUT(2009ZM0014)
文摘The prey-predator system of three species with cross-diffusion pressure is known to possess a local solution with the maximal existence time T ≤ ∞.By obtaining the bounds of W21-norms of the local solution independent of T,it is established the global existence of the solution.
