Diffusion in zeolites as flow of lattice gas

The diffusivityD of pure substances in idealized zeolite crystals is analyzed on the basis of the hopping model and its various extensions. Forces between neigboring molecules are taken into account as well as multiple adsorption in cages and the possibility of extended jumps. Finally, the case of correlated jumps is considered. For each model,D is approximated for small concentrations and in the saturation limit. Only the model with cages permitting at least three molecules is capable of reproducing the prevalent observed behavior.     

Diffusion and propagation in triangular Lorentz lattice gas cellular automata

The diffusion process of point particles moving on regular triangular and random lattices, randomly occupied with stationary scatterers (a Lorentz lattice gas cellular automaton), is studied, for strictly deterministic scattering rules, as a function of the concentration of the scatterers. In addition to the normal and various kinds of retarded diffusion found before on the regular square lattice, straight-line propagation through the scatterers is observed.     

High Temperature Diffusion of 6Li Adsorbed on a Ru(001) Single Crystal Surface as Seen by Pulse NMR

Diffusion measurements on lithium atoms adsorbed on a ruthenium single crystal were performed in the high temperature regime (1100–1200 K). Pulsed NMR techniques were utilized to produce and observe the decay of magnetization patterns from which the diffusion coefficient was extracted. The observed temperature dependence could be described by D = (10 ± 7) cm²/s · exp (−(0.46 ± 0.07) eV/kT). The extremely high diffusion coefficient and prefactor are understood by a gas like adsorbate behavior. The electric field gradient has been measured with ⁷Li: V _zz = −5.0 ± 0.1 10¹⁵ V/cm² with an inhomogeneity of less then 1% as judged by the width of the satellite transitions.     

多孔材料分形扩散模型的Fourier-Bessel级数算法及其应用

将Fick扩散定律的Fourier三角级数算法推广成多孔材料分形扩散模型的Fourier-Bessel级数算法,并把它应用于化学工程中吸附问题涉及的浓度分布与相对吸附量的计算中,取得一些规律性认识.由于分形扩散模型是在Fick扩散定律的基础上增加了表征微观结构的参数d_f和θ,研究多孔材料中的浓度分布与相对吸附量时,与Fick扩散定律的研究结果相比,定性上基本一致,在定量上有差别,d_f和θ对扩散传质过程的影响各有侧重,用它们可更好地描述多孔材料中的扩散过程.     

Heterogeneous Diffusion and Nonlinear Advection in a One-Dimensional Fisher-KPP Problem

The goal of this study is to provide an analysis of a Fisher-KPP non-linear reaction problem with a higher-order diffusion and a non-linear advection. We study the existence and uniqueness of solutions together with asymptotic solutions and positivity conditions. We show the existence of instabilities based on a shooting method approach. Afterwards, we study the existence and uniqueness of solutions as an abstract evolution of a bounded continuous single parametric (t) semigroup. Asymptotic solutions based on a Hamilton–Jacobi equation are then analyzed. Finally, the conditions required to ensure a comparison principle are explored supported by the existence of a positive maximal kernel.     

Contributions to Molecular Diffusion as a Separation Process

A simple glass device has been developed for experimental studies of molecular diffusion process in the systems methane/ethane/air with as well as without adsorption packing materials. Separations of methane and ethane have been carried out. The obtained results could be exactly described by the Rayleigh Equation concerning both molecular and isotopic separations.

Es wurde eine einfache Glasapparalur entwickelt und zur Untersuchung der mit der molekularen Diffusion auftretenden Trennprozesse in den Systemen Methan/Ethan/Luft sowoh?unter Verwenduny von Adsorptionsmitteln als auch ohne diese genutzt. Die erhaltenen molckularen und isotopischen Trennungen können mit Hilfe der Rayleigh-Gleichung beschrieben werden.     

Non-interacting dimer kinetics in hypercubic lattices

The exact formulation of the kinetic of dimer in hypercubic lattices is developed in the framework of the kinetic lattice gas model. The so-called local evolution rules are used to obtain the hierarchy of equation of motion for the correlation functions where processes like adsorption and desorption are included. The hierarchy of equations are truncated using a mean field (m, n) closures which allows the analytical treatment of the system. A general expression for non-interacting dimer isotherm and two particle correlation functions are obtained in hypercubic lattices.     

Diffusion in the Lorentz Gas

The Lorentz gas, a point particle making mirror-like reflections from an extended collection of scatterers, has been a useful model of deterministic diffusion and related statistical properties for over a century. This survey summarises recent results, including periodic and aperiodic models, finite and infinite horizon, external fields, smooth or polygonal obstacles, and in the Boltzmann-Grad limit. New results are given for several moving particles and for obstacles with flat points. Finally, a variety of applications are presented.     

Influence of a uniform driving force on tracer diffusion in a one-dimensional hard-core lattice gas

The influence of a uniform driving force on tracer diffusion is investigated for a one-dimensional lattice gas where particles jump stochastically to unoccupied neighboring sites. A new, simple calculation is presented for the diffusion coefficient of a tracer particle with respect to its average drift, obtained recently by rigorous methods by De Masi and Ferrari. A theoretical expression describing the tracer particle mean square displacement approximately for all times is derived and found to be in excellent agreement with the results of Monte Carlo simulations.     

页岩气中CH4-C2H6吸附-扩散分子动力学研究

本文采用巨正则蒙特卡洛(GCMC)和分子动力学(MD)模拟方法,对比分析了不同温度、压力和孔径对二元气体(CH4-C2H6)在K-伊利石中的吸附-扩散的影响.结果表明,在低压条件下,K-伊利石对C2H6的吸附能力大于CH4, C2H6优先吸附在K-伊利石孔隙表面.热力学因子随着孔径的增加而减小,C2H6的热力学因子大于...     

Sorption and Diffusion of Supercritical Carbon Dioxide in a Biodegradable Polymer

A gravimetric method was used to study the sorption and diffusion of supercritical carbon dioxide in a temperature range from 40°C to 80°C and a pressure range from 8.0 to 18.0 MPa in a biodegradable polymer, namely poly(butylene adipate-co-terephthalate) (PBAT). The PBAT presented Fickian behavior and Fick's diffusion model was applied to determine the amount of carbon dioxide present in the samples after a predetermined exposure time as well as the diffusion coefficients. The variations of diffusion coefficients of CO₂ for the sorption under supercritical conditions and desorption at ambient conditions as well as equilibrium sorption amounts of CO₂ with variations of pressure and temperature were determined and compared.     

Coarse-grained molecular dynamics simulations of capillary evaporation of water confined in hydrophilic mesopores

Non-equilibrium molecular dynamics (MD) simulations were performed to investigate the capillary evaporation of water confined in hydrophilic mesopores. The electrostatics-based (ELBA) coarse-grained water model was employed to calculate the duration of the time-consuming capillary evaporation process. To evaluate the effect of hydrophilicity of mesopores on the capillary evaporation of water, three types of thin films with a cylindrical mesopore were modelled by tuning the interactions between water and wall atoms. Initially, the cylindrical mesopore was filled with water, and evaporation of the water into vacuum was simulated. The calculation results showed that when capillary evaporation occurred, the desorption rate of water was almost constant in a highly hydrophilic mesopore where a stable water layer was formed on the pore surface, whereas the rate decreased with time in a weakly hydrophilic mesopore where the water layer did not remain stable. As time progressed, the water column shortened and then broke up. The number of water molecules in the mesopores decreased exponentially with time. The difference in the hydrophilicity of the mesopores resulted in different relaxation curves of water desorption from the mesopores.     

On the Diffusion in a Lattice Gas Model: Group-Theoretic Approach

Motivated by some recent results concerning the model of a noninteracting one-dimensional lattice gas with an order preservation of particles where multiple occupancy of the sites is not excluded, we give new symmetries and new reductions of the corresponding continuum nonlinear partial differential equation. Closed-form analytic solutions are found.     

氧气在梯度磁场中流动及扩散行为研究

氧气是顺磁性气体,氮气是抗磁性气体,其在梯度磁场中具有不同的磁特性。氮气与氧气在受到梯度磁场影响时,其流动及扩散情况会呈现不同的行为特性。本文建立多通道层叠磁体阵列结构试验系统,并根据高纯氮气在多通道层叠磁体阵列结构气流通道中流动时气体中氧含量的变化,进行空气中氧气以及高纯氮气在具有梯度磁场作用时的流动及扩散情况的研究...     

Finite-size effects in a cellular automaton for diffusion

The question whether diffusion in the hard-square lattice gas is blocked in the thermodynamic limit is mapped to the problem whether percolation occurs in the time evolution of a cellular automaton. The final states of the cellular automaton are investigated for varying lattice sizes from 6×6 up to 20,035×20,032. The results seem to indicate that there is a percolation threshold, i.e., a range of concentrations for which diffusion is blocked. However, since this cannot be true for the infinite system, as proven rigorously, it is concluded that finite-size effects persist for this system up to very large sizes.     

More Detailed Study of Deformation Effects in Prescission Particle Emission by a Diffusion Model

Deformation effects on particle emission in a fission process of 251Es nucleus as functions of excitationenergy, angular momentum, and viscosity coefficient have been investigated in detail within the framework of Smolu-chowski equation. Our calculations show that high excitation energy, low angular momentum, and large viscosity willenhance the influence of deformation on multiplicity of prescission particles, and that the roles of these three parameterswill become weak with decreasing deformation.     

More Detailed Study of Deformation Effects in Prescission Particle Emission by a Diffusion Model

Deformation effects on particle emission in a fission process of ^251Es nucleus as functions of excitation energy, angular momentum, and viscosity coefficient have been investigated in detail within the framework of Smolu-chowski equation. Our calculations show that high excitation energy, low angular momentum, and large viscosity will enhance the influence of deformation on multiplicity of prescission particles, and that the roles of these three parameters will become weak with decreasing deformation.     

Exactly Solvable Model of Reactions on a Random Catalytic Chain

In this paper we study a catalytically-activated A+A0 reaction taking place on a one-dimensional regular lattice which is brought in contact with a reservoir of A particles. The A particles have a hard-core and undergo continuous exchanges with the reservoir, adsorbing onto the lattice or desorbing back to the reservoir. Some lattice sites possess special, catalytic properties, which induce an immediate reaction between two neighboring A particles as soon as at least one of them lands onto a catalytic site. We consider three situations for the spatial placement of the catalytic sites: regular, annealed random, and quenched random. For all these cases we derive exact results for the partition function, and the disorder-averaged pressure per lattice site. We also present exact asymptotic results for the particles' mean density and the system's compressibility. The model studied here furnishes another example of a 1D Ising-type system with random multisite interactions which admits an exact solution.     

通道中行人-机动车相互作用机理的建模和模拟

本文研究了通道中行人与车辆同向或反向运动时的人车相互作用.车辆运动的描述采用细化的确定性元胞自动机模型,而行人流则采用考虑背景场的格子气模型.车辆及其影响区被视为一种可移动的障碍物,形成动态变化的背景场,可以更好地反映人车之间的相互作用.通过数值模拟得到典型参数下的行人流基本图以及平均车速随行人密度的变化曲线.人车反向时行人流基本图中存在两个临界密度,其间的行人流量-密度曲线呈线性分布,曲线斜率k主要依赖于车辆宽度和行人预判时间,而平均车速近似为k,即反向车辆形成的移动瓶颈和行人拥堵向上游传播的速度是一致的.文中进一步考察了行人预判时间、车辆宽度及限速对人车混合交通流的影响.人车同向时,这三个参数的影响都不明显.人车反向时,当车辆宽度较小,即使在很高密度下,车辆仍可以前行,而更大的行人预判时间也有助于车辆的运动.