Guest-Host Interaction Study in Clathrate Hydrates Using Lattice Dynamics Simulation

Lattice dynamics simulation of several gas hydrates （helium, argon, and methane） with different occupancy rates has been performed using TIP3P potential model. Results show that the coupling between the guest and host is not simple as depicted by the conventional viewpoints. For clathrate hydrate enclosing small guest, the small cages are dominantly responsible for the thermodynamic stability of clathrate hydrates. And the spectrum of methane hydrate is studied compared with argon hydrate, then as a result, shrink effect from positive hydrogen shell is proposed.

Lattice dynamical simulation of methane hydrate

INS （Inelastic Neutron Scattering） spectrum of methane hydrate was measured on MARI （a direct-geometry chopper spectrometer） at Ruther-ford Appleton Laboratory, UK. Compared with ice Ih, it is found that the whole spectrum of methane hydrate moves toward high-energy by about 1.5 meV. Using lattice dynamical （LD） technique, computer simulations of methane hydrate were carried out. In the simulations, four potential models （BE TIP3P, TIP4P, MCY） were employed to calculate the phonon density of states （PDOS）. Comparing the calculated PDOS spectrum with the experimental spectrum, it is found that BF, TIP4P, and TIP3P potential lattices give out well-separated translational and librational bands while MCY potential lattice is unstable to do so and this model is not suitable to describe hydrate system.

Lattice Thermal Conductivity of Boron Nitride Nanoribbon from Molecular Dynamics Simulation

The lattice thermal conductivity of boron nitride nanoribbon（BNNR） is calculated by using equilibrium molecular dynamics（EMD） simulation method. The Green–Kubo relation derived from linear response theory is used to acquire the thermal conductivity from heat current auto-correlation function（HCACF）. HCACF of the selected BNNR system shows a tendency of a very fast decay and then be followed by a very slow decay process,finally,approaching zero approximately within 3 ps. The convergence of lattice thermal conductivity demonstrates that the thermal conductivity of BNNR can be simulated by EMD simulation using several thousands of atoms with periodic boundary conditions. The results show that BNNR exhibit lower thermal conductivity than that of boron nitride（BN） monolayer,which indicates that phonons boundary scatting significantly suppresses the phonons transport in BNNR. Vacancies in BNNR greatly affect the lattice thermal conductivity,in detail,only 1% concentration of vacancies in BNNR induce a 60% reduction of the lattice thermal conductivity at room temperature.

Lattice approaches to packed column simulations

This work presents a review of the findings into the ability of a digitally based particle packing algorithm, called DigiPac, to predict bed structure in a variety of packed columns, for a range of generic pellet shapes frequently used in the chemical and process engineering industries. Resulting macroscopic properties are compared with experimental data derived from both invasive and non-destructive measurement techniques. Additionally, fluid velocity distributions, through samples of the resulting bed structures, are analysed using lattice Boltzmann method （LBM） simulations and are compared against experimental data from the literature.

Lattice Boltzmann simulation of fluid flow through coal reservoir's fractal pore structure

The influences of fractal pore structure in coal reservoir on coalbed methane(CBM) migration were analyzed in detail by coupling theoretical models and numerical methods.Different types of fractals were generated based on the construction thought of the standard Menger Sponge to model the 3D nonlinear coal pore structures.Then a correlation model between the permeability of fractal porous medium and its pore-size-distribution characteristics was derived using the parallel and serial modes and verified by Lattice Boltzmann Method(LBM).Based on the coupled method,porosity(ф),fractal dimension of pore structure(Db),pore size range(rmin,rmax) and other parameters were systematically analyzed for their influences on the permeability(ф) of fractal porous medium.The results indicate that:① the channels connected by pores with the maximum size(rmax) dominate the permeability,approximating in the quadratic law;② the greater the ratio of r max and r min is,the higher is;③ the relationship between D b and follows a negative power law model,and breaks into two segments at the position where Db ≌2.5.Based on the results above,a predicting model of fractal porous medium permeability was proposed,formulated as k=cfrnmax,where C and n(approximately equal to 2) are constants and f is an expression only containing parameters of fractal pore structure.In addition,the equivalence of the new proposed model for porous medium and the Kozeny-Carman model k=Crn was verified at Db =2.0.

Direct numerical simulation of particle-fluid systems by combining time-driven hard-sphere model and lattice Boltzmann method

A coupled numerical method for the direct numerical simulation of particle-fluid systems is formulated and implemented, resolving an order of magnitude smaller than particle size. The particle motion is described by the time-driven hard-sphere model, while the hydrodynamic equations governing fluid flow are solved by the lattice Boltzmann method （LBM）, Particle-fluid coupling is realized by an immersed boundary method （IBM）, which considers the effect of boundary on surrounding fluid as a restoring force added to the governing equations of the fluid. The proposed scheme is validated in the classical flow-around-cylinder simulations, and preliminary application of this scheme to fluidization is reported, demonstrating it to be a promising computational strategy for better understanding complex behavior in particle-fluid systems.

Migration and accumulation mechanisms and main controlling factors of tight oil enrichment in a continental lake basin

Based on the typical dissection of various onshore tight oil fields in China,the tight oil migration and accumulation mechanism and enrichment-controlling factors in continental lake basins are analyzed through nuclear magnetic resonance(NMR)displacement physical simulation and Lattice Boltzmann numerical simulation by using the samples of source rock,reservoir rock and crude oil.In continental lake basins,the dynamic forces driving hydrocarbon generation and expulsion of high-quality source rocks are the foundational power that determines the charging efficiency and accumulation effect of tight oil,the oil migration resistance is a key element that influences the charging efficiency and accumulation effect of tight oil,and the coupling of charging force with pore-throat resistance in tight reservoir controls the tight oil accumulation and sweet spot enrichment.The degree of tight oil enrichment in continental lake basins is controlled by four factors:source rock,reservoir pore-throat size,anisotropy of reservoir structure,and fractures.The high-quality source rocks control the near-source distribution of tight oil,reservoir physical properties and pore-throat size are positively correlated with the degree of tight oil enrichment,the anisotropy of reservoir structure reveals that the parallel migration rate is the highest,and intralayer fractures can improve the migration and accumulation efficiency and the oil saturation.

A New Boundary Condition for Three-Dimensional Lattice Boltzmann Simulations of Capillary Filling in Rough Micro-Channels

A new boundary condition,aimed at inhibiting near-wall condensation effects in lattice Boltzmann simulations of capillary flows in micro-corrugated channels,is introduced.The new boundary condition is validated against analytical solutions for smooth channels and demonstrated for the case of three-dimensional microflows over randomly corrugated walls.

Lattice Boltzmann model for simulation on leaching process of weathered elution-deposited rare earth ore

The lattice Boltzmann model with coupled chemical reaction was proposed to simulate the ion exchange process of rare earth leaching and verified by comparison with both empirical correlation of mass transfer coefficient and unreacted-core shrinking model. By simulation, the zonation phenomenon of leaching reagent in the leaching column was presented, and the breakthrough curve of leaching reagent was obtained. When t=50 s, there existed the saturated and exchange zones, and the leaching reagent concentration decreased gradually from 20 to 9.3 g/L. In accordance with the breakthrough curve, the breakthrough capacity of ion-type rare earth ore and the adsorbed ion concentration of leaching reagent were derived, the time of t=25 s was the breakthrough point of ammonium ion in leaching reagent and the breakthrough capacity of the rare earth ore was 125 g/L. Besides, the chemical kinetics parameters used for the solute transfer process of rare earth leaching were obtained by the simulation and then were used to determine the rate-limiting steps of rare earth leaching process.

Interaction Study of Guest with Host in Clathrate Hydrate

Lattice dynamical simulations of noble gas hydrate structures I and II have been performed. Potential energies were investigated to study the influence of guest species on the stability of the hydrate structure. Results show that when the diameter of inclusion molecules is between 3 A and 4.2 A, such as Ar and Kr, the critical role of the 512 cage in the stabilization of hydrates becomes effective. For Xe hydrates SI and SII, with the help of lattice dynamical calculations, the modes attributions are identified directly. We proposed the resonant effect of the fingerprint frequency at about 7 meV and 10 meV which arise from the coupling of Xe molecules in the 512 cage with the host lattice.

Microdroplet targeting induced by substrate curvature

Fundamental understanding of the wettability of curved substrates is crucial for the applications of microdroplets in colloidal science, microfluidics, and heat exchanger technologies. Here we report via lattice Boltzmann simulations and energetic analysis that microdroplets show an ability of transporting selectively to appropriate substrates solely according to substrate shape（curvature）, which is called the substrate-curvature-dependent droplet targeting because of its similarity to protein targeting by which proteins are transported to the appropriate destinations in the cell. Two dynamic pathways of droplet targeting are identified： one is the Ostwald ripening-like liquid transport between separated droplets via evaporating droplets on more curved convex（or less curved concave） surfaces and growing droplets on less curved convex（or more curved concave） surfaces, and the other is the directional motion of a droplet through contacting simultaneously substrates of different curvatures. Then we demonstrate analytically that droplet targeting is a thermodynamically driven process. The driving force for directional motion of droplets is the surface-curvature-induced modulation of the work of adhesion, while the Ostwald ripening-like transport is ascribed to the substrate-curvature-induced change of droplet curvature radius. Our findings of droplet targeting are potentially useful for a tremendous range of applications, such as microfluidics, thermal control, and microfabrication.

Gas–solid interaction force from direct numerical simulation (DNS) of binary systems with extreme diameter ratios

Fluid-particle systems as commonly encountered in chemical, metallurgical and petroleum industries are mostly polydisperse in nature. However, the relations used to describe fluid-particle interactions are originally derived from monodisperse systems, with ad hoc modifications to account for polydispersity. In previous work it was shown that for bidisperse systems with moderate diameter ratios of 1：2 to 1：4, this approach leads to discrepancies, and a correction factor is needed. In this work we demonstrate that this correction factor also holds for more extreme diameter ratios of 1：5, 1：7 and 1： 10, although the force on the large particles is slightly overestimated when using the correction factor. The main origin of the correction is that the void surrounding the large particles becomes less in case ofa bidisperse mixture, as compared to a monodisperse system with the same volume fraction. We further investigated this discrepancy by calculating the volume per particle by means of Voronoi tessellation.

Lattice Boltzmann method for simulating particle-fluid interactions

The lattice Boltzmann method （LBM） has gained increasing popularity in the last two decades as an alternative numerical approach for solving fluid flow problems. One of the most active research areas in the LBM is its application in particle-fluid systems, where the advantage of the LBM in efficiency and parallel scalability has made it superior to many other direct numerical simulation （DNS） techniques. This article intends to provide a brief review of the application of the LBM in particle-fluid systems. The numerical techniques in the LBM pertaining to simulations of particles are discussed, with emphasis on the advanced treatment for boundary conditions on the particle-fluid interface. Other numerical issues, such as the effect of the internal fluid, are also briefly described. Additionally, recent efforts in using the LBM to obtain closures for particle-fluid drag force are also reviewed.

Lattice Boltzmann Modeling of Cholesteric Liquid Crystal Droplets Under an Oscillatory Electric Field

We numerically study the dynamics of quasi-two dimensional cholesteric liquid crystal droplets in the presence of a time-dependent electric field,rotating at constant angular velocity.A surfactant sitting at the droplet interface is also introduced to prevent droplet coalescence.The dynamics is modeled following a hybrid numerical approach,where a standard lattice Boltzmann technique solves the Navier-Stokes equation and a finite difference scheme integrates the evolution equations of liquid crystal and surfactant.Our results show that,once the field is turned on,the liquid crystal rotates coherently triggering a concurrent orbital motion of both droplets around each other,an effect due to the momentum transfer to the surrounding fluid.In addition the topological defects,resulting from the conflict orientation of the liquid crystal within the drops,exhibit a chaotic-like motion in cholesterics with a high pitch,in contrast with a regular one occurring along circular trajectories observed in nematics drops.Such behavior is found to depend on magnitude and frequency of the applied field as well as on the anchoring of the liquid crystal at the droplet interface.These findings are quantitatively evaluated by measuring the angular velocity of fluid and drops for various frequencies of the applied field.

The relation between the radii and the densities of magnetic skyrmions

Compared with the traditional magnetic bubble,a skyrmion has a smaller size,and better stability and therefore is considered as a very promising candidate for future memory devices.When skyrmions are manipulated,erased and created,the density of skyrmions can be varied,however the relationship between the radii and the densities of skyrmions needs more exploration.In this paper,we study this problem both theoretically and by using the lattice simulation.The average radius of skyrmions as a function of material parameters,the strength of the external magnetic field and the density of skyrmions is obtained and verified.With this explicit function,the skyrmion radius can be easily predicted,which is helpful for the future study of skyrmion memory devices.

Structure and Dynamics of Confined Polymer Melts from Attractive Interaction to Repulsive Interaction Between Polymer and Smooth Wall

We studied the static and dynamic properties of unentangled polymer chains which have a variable strength of interaction with the confining smooth walls by means of the lattice Monte Carlo simulation based on the bond-fluctuation model, that is, investigated the wall-polymer interactions which systematically vary from attraction to repulsion. A critical value of attractive potential（ewe） is found to be -0.6kilT, and only below it can the adsorption layer of monomers be formed near the wall. At the critical point of attraction ewe, attractive interaction counterba- lances the wall-polymer excluded volume effect, which minimizes the confinement effects on both chain dimension and mobility. Influences on both chain dimension and mobility increase with the increasing of either attraction or repulsion imposed by the walls. Despite of the nature and strength of the wall-polymer interaction, with the decrease of film thickness, configurations more parallelly aligned and flattened are adopted by confined chains, and a systematic trend of deceleration is found. Variations of chain dynamics with both film thickness and wall-polymer interaction can be well explained by the corresponding changes in the confinement of the nearest-neighboring particles that surround the chains. Besides, the thickness of the interfacial layer inside polymer films, where chains adopt a flattened ＂pancake＂ shape, is about two times the bulk radius of gyratioia and independent of the wall-polymer interaction.