A first-principles study of the structural, electronic and elastic properties of solid nitromethane under pressure

The structural,electronic and elastic properties of solid nitromethane are investigated under pressure by performing first-principles density functional theory(DFT)calculations within the generalized gradient approximation(GGA)and the local density approximation(LDA).The obtained ground state structure properties are found to be consistent with existing experimental and theoretical results.The pressure-induced variations of structure parameters(a,b,c and V)indicate that the solid nitromethane has an anisotropic compressibility,and the compression along the c direction is more difficult than along a and b directions.From the vibration curves of intermolecular bond length and bond angle,we find that the C—N bond is the most sensitive among these bonds under pressure,suggesting that the C—N bonds may be broken first under external loading.The influence of pressure on the electronic properties of solid NM has been studied,indicating that solid NM is an insulating compound with a large indirect band gap and tends to be a semiconductor with increasing pressure.Finally,we predict the elastic constants and their pressure dependence for the solid NM with the bulk modulus,Young’s modulus,shear modulus and the Poisson’s ratio derived.     

Effect of following strength on pedestrian counter flow

This paper proposes a modified lattice gas model to simulate pedestrian counter flow by considering the effect of following strength which can lead to appropriate responses to some complicated situations.Periodic and open boundary conditions are adopted respectively.The simulation results show that the presented model can reproduce some essential features of pedestrian counter flows,e.g.,the lane formation and segregation effect.The fundamental diagrams show that the complete jamming density is independent of the system size only when the width W and the length L are larger than some critical values respectively,and the larger asymmetrical conditions can better avoid the occurrence of deadlock phenomena.For the mixed pedestrian flow,it can be found that the jamming cluster is mainly caused by those walkers breaking the traffic rules,and the underlying mechanism is analysed.Furthermore,the comparison of simulation results and the experimental data is performed,it is shown that this modified model is reasonable and more realistic to simulate and analyse pedestrian counter flow.     

Analytical solutions for MHD flow at a rectangular duct with unsymmetrical walls of arbitrary conductivity

For MHD flows in a rectangular duct with unsymmetrical walls, two analytical solutions have been obtained by solving the governing equations in the liquid and in the walls coupled with the boundary conditions at fluid-wall interface. One solution of 'Case I' is for MHD flows in a duct with side walls insulated and unsymmetrical Hartmann walls of arbitrary conductivity, and another one of 'Case II' is for the flows with unsymmetrical side walls of arbitrary conductivity and Hartmann walls perfectly conductive.The walls are unsymmetrical with either the conductivity or the thickness different from each other. The solutions, which include three parts, well reveal the wall effects on MHD. The first part represents the contribution from insulated walls, the second part represents the contribution from the conductivity of the walls and the third part represents the contribution from the unsymmetrical walls. The solution is reduced to the Hunt's analytical solutions when the walls are symmetrical and thin enough. With wall thickness runs from 0 to∞, there exist many solutions for a fixed conductance ratio. The unsymmetrical walls have great effects on velocity distribution. Unsymmetrical jets may form with a stronger one near the low conductive wall, which may introduce stronger MHD instability. The pressure gradient distributions as a function of Hartmann number are given, in which the wall effects on the distributions are well illustrated.     

Simultaneous density and velocity measurements in a supersonic turbulent boundary layer

A novel technique for simultaneous measurements of instantaneous whole-field density and velocity fields of supersonic flows has been developed.The density measurement is performed based on the nano-tracer planar laser scattering(NPLS) technique,while the velocity measurement is carried out using particle image velocimetry(PIV).The present experimental technique has been applied to a flat-plate turbulent boundary layer at Mach 3,and the measurement accuracy of the density and velocity are discussed.Based on this new technique,the Reynolds stress distributions were also obtained,demonstrating that this is an effective means for measuring Reynolds stresses under compressible conditions.     

An implicit algorithm based on iterative modified approximate factorization method coupling with characteristic boundary conditions for solving subsonic viscous flows

An algorithm composed of an iterative modified approximate factorization(MAF(k)) method with Navier-Stokes characteristic boundary conditions(NSCBC) is proposed for solving subsonic viscous flows.A transformation on the matrix equation in MAF(k) is made in order to impose the implicit boundary conditions properly.To be in consistent with the implicit solver for the interior domain,an implicit scheme for NSCBC is formulated.The performance of the developed algorithm is investigated using spatially evolving zero pressure gradient boundary layer over a flat plate and a wall jet mixing with a cross flow over a flat plate with a square hole as the test cases.The numerical results are compared to the existing experimental datasets and a number of general correlations,together with other available numerical solutions,which demonstrate that the developed algorithm possesses promising capacity for simulating the subsonic viscous flows with large CFL number.     

Characteristic parameters of diffusive supersonic radiation transport in low density materials

Diffusive heat waves play an important role in radiation hydrodynamics. In low density material, it may be possible that the radiative energy flux dominates the material energy flux and thus energy flow can be determined. In this paper by means of a simple algebraic method, the expressions characterizing the condition of diffusion approximation and supersonic transport of heat wave are found. In this case, the ratio of the radiative energy flux to the material energy flux is directly proportional to the product of Mach number M multiplied by optical depth \tau. And it may also be expressed by radiation temperature heating material. The material density and length may be determined in order to achieve above-mentioned conditions when the driven temperature and duration are given.     

All-electron study of ultra-incompressible superhard material ReB2: structural and electronic properties

This paper investigates the structural and electronic properties of rhenium diboride by first-principles calculation based on density functional theory. The obtained results show that the calculated equilibrium structural parameters of ReB2 are in excellent agreement with experimental values. The calculated bulk modulus is 361 GPa in comparison with that of the experiment. The compressibility of ReB2 is lower than that of well-known OsB2. The anisotropy of the bulk modulus is confirmed by c/a ratio as a function of pressure curve and the bulk modulus along different axes along with the electron density distribution. The high bulk modulus is attributed to the strong covalent bond between Re-d and B-p orbitals and the wider pseudogap near the Fermi level, which could be deduced from both electron charge density distribution and density of states. The band structure and density of states of ReB2 exhibit that this material presents metallic behavior. The good metallicity and ultra-incompressibility of ReB2 might suggest its potential application as pressure-proof conductors.     

η-nucleus bound states in nuclei

The binding energies εη and widths Гη of wmesic nuclei are calculated. We parameterize the η self-energy in the nuclear medium as a function of energy and density. We find that the single-particle energies are sensitive to the scattering length, and increase monotonically with the nucleus. The key point for the study of η-nucleus bound states is the η-nuclear optical potential. We study the s-wave interactions of η mesons in a nuclear medium and obtain the optical potential Uη ≈ -72 MeV. Comparing our results with the previous results, we find that the ηN scattering length aηN is indeed important to the calculations. With increasing nuclear density the effective mass of the η meson decreases.     

Variation analysis of turbulence resistance and angular spreading for partially coherent beam in turbulence

A new factor M is proposed to characterize the similarity of the behavior of a partially coherent beam (PCB) to its coherent counterpart when propagating through atmospheric turbulence. It is shown that there exists a boundary in the range of the source coherent length. The decreasing rates of free space angular spreading and of turbulence distance with the source coherent length are different before and after the coherent length arriving at the boundary value, by which the change trend of M can be concluded.     

Variation analysis of turbulence resistance and angular spreading for partially coherent beam in turbulence

A new factor M is proposed to characterize the similarity of the behavior of a partially coherent beam (PCB) to its coherent counterpart when propagating through atmospheric turbulence. It is shown that there exists a boundary in the range of the source coherent length. The decreasing rates of free space angular spreading and of turbulence distance with the source coherent length are different before and after the coherent length arriving at the boundary value, by which the change trend of M can be concluded.     

Behavior of a wetting phase near a solid boundary: vapor near a weakly attractive surface

Density profiles of a LJ vapor near a weakly attractive surface with long-range fluid wall potential was studied along the pore coexistence curve. There are two localized density maxima near the pore wall: the first one is caused by localization of the molecules in the minimum of the fluid-wall potential, and the second one reflects adsorption of molecules at the first layer at higher densities. In addition, a third, weak density maximum is observed close to the critical temperature due to the competition between the long-range attractive tail of the fluid-wall potential and the effect of missing neighbors. This maximum separates the region of a gradual density depletion toward the surface due to the missing neighbor effect and the adsorption region further from the surface, where the density gradually increases toward the surface due to the attractive fluid-wall potential. When approaching the bulk critical temperature, this maximum moves away from the surface due to the divergence of the bulk correlation length. Applicability of various equations to describe the vapor density profiles is examined. Excess adsorption of vapor at low temperatures turns into excess depletion at higher temperatures. The crossover temperature increases with increasing pore size and strengthening fluid-wall interaction. The problems of the theory of the surface critical behavior of Ising models in a case of a non vanishing surface field and its mapping on a fluid is discussed.     

Wall mediated transport in confined spaces: exact theory for low density

We present a theory for the transport of molecules adsorbed in slit and cylindrical nanopores at low density, considering the axial momentum gain of molecules oscillating between diffuse wall reflections. Good agreement with molecular dynamics simulations is obtained over a wide range of pore sizes, including the regime of single-file diffusion where fluid-fluid interactions are shown to have a negligible effect on the collective transport coefficient. We show that dispersive fluid-wall interactions considerably attenuate transport compared to classical hard sphere theory.     

纳米通道滑移流动的分子动力学模拟研究

本文采用非平衡分子动力学方法对平板纳米通道滑移流动进行了非平衡分子动力学模拟,获得了不同壁面势能和不同温度时流体的速度分布及密度分布。研究结果表明滑移速度在很大程度上决定于流体温度和壁面吸引力作用强度的大小。由于不同壁面吸引力时流体的密度分布受温度的影响规律不同,使得不同壁面吸引力时流体的滑移速度受温度影响规律也不一致。而且,流体结构受壁面流速的影响要受到壁面势能的制约。     

Slip, immiscibility, and boundary conditions at the liquid-liquid interface

The conventional boundary conditions at the interface between two flowing liquids include continuity of the tangential velocity. We have tested this assumption with molecular dynamics simulations of Couette and Poiseuille flows of two-layered liquid systems, with various molecular structures and interactions. When the total liquid density near the interface drops significantly compared to the bulk values, the tangential velocity varies very rapidly there, and would appear discontinuous at continuum resolution. The value of this apparent slip is given by a Navier boundary condition.     

微通道疏水表面滑移的耗散粒子动力学研究

了解疏水表面的滑移规律对其在流动减阻方面的应用至关重要.利用耗散粒子动力学(dissipative particle dynamics, DPD)方法研究了微通道疏水表面的滑移现象.采用固定住的粒子并配合修正的向前反弹机制,构建了DPD固体壁面边界模型,利用该边界模型模拟了平板间的Couette流动.研究结果表明,通过调整壁面与流体间排斥作用强度,壁面能实现从无滑移到滑移的转变,壁面与流体间排斥作用越强,即疏水性越强,壁面滑移越明显,并且滑移长度与接触角之间存在近似的二次函数关系.无滑移时壁面附近密度分布均匀,有滑移时壁面附近存在低密度区域,低密度区域阻碍了动量传递,致使壁面产生滑移.     

Viscous Slip MHD Flow over a Moving Sheet with an Arbitrary Surface Velocity

The magnetohydrodynamic(MHD) flow induced by a stretching or shrinking sheet under slip conditions is studied.Analytical solutions based on the boundary layer assumption are obtained in a closed form and can be applied to a flow configuration with any arbitrary velocity distributions. Seven typical sheet velocity profiles are employed as illustrating examples. The solutions to the slip MHD flow are derived from the general solution and discussed in detail. Different from self-similar boundary layer flows, the flows studied in this work have solutions in explicit analytical forms. However, the current flows require special mass transfer at the wall, which is determined by the moving velocity of the sheet. The effects of the slip parameter, the mass transfer at the wall, and the magnetic field on the flow are also demonstrated.     

Numerical evaluation of boundary layer assumptions for laminar diffusion flames in microgravity

A systematic numerical study of a low Reynolds number laminar diffusion flame is presented. The configuration used is that of a boundary layer flow established over a flat plate burner. The importance of this configuration relies on its potential use for the assessment of the flammability of materials to be used in space vehicles. The study focuses on the validity of boundary layer formulations to the study of these flames. The characteristic velocities are representative of microgravity environments [O(100 mm/s)]. Parietal injection results eventually in flow separation establishing two characteristic regimes: non-separated and separated flows. Non-separated flows show an increased local acceleration but allow the use of two-dimensional assumptions at the plane of symmetry. It was demonstrated that classical boundary layer assumptions can be used if the flow is non-separated. Three-dimensional flow fields at the trailing edge of the injection zone characterize separated flows. Energy release enhances the positive pressure perturbations and leads to flow acceleration that cannot be damped by viscous shear. Acceleration appears at the vicinity of the flame, thus it is dramatically amplified by the decreased density in this region. Significant errors are generated if boundary layer assumptions are used to describe diffusion flames established in separated flows.     

Modelling of diffusion and conductivity relaxation of oxide ceramics

A two-dimensional square grain model has been applied to simulate simultaneously the diffusion process and relaxation of the dc conduction of polycrystalline oxide materials due to a sudden change of the oxygen partial pressure of the surrounding gas phase. The numerical calculations are performed by employing the finite element approach. The grains are squares of equal side length (average grain size) and the grain boundaries may consist of thin slabs of uniform thickness. An additional (space charge) layer adjacent to the grain boundary cores (thin slabs) either blocking (depletion layer) or highly conductive for electronic charge carriers may surround the grains. The electronic transport number of the mixed ionic-electronic conducting oxide ceramics may be close to unity (predominant electronic conduction). If the chemical diffusion coefficient of the neutral mobile component (oxygen) of the grain boundary core regions is assumed to be higher by many orders of magnitude than that in the bulk, the simulated relaxation curves for mass transport (diffusion) and dc conduction can deviate remarkably from each other. Deviations between the relaxation of mass transport and dc conduction are found in the case of considerably different electronic conductivities of grain boundary core regions, space charge layers, and bulk. On the contrary, the relaxation curves of mass transport and electronic conductivity are in perfect coincidence, when either effective medium diffusion occurs or the effective conductivity is unaffected by the individual conductivities of core regions and possible space charge layers, i.e. the grain boundary resistivity is negligible.     

Temperature dependence of the slip length in polymer melts at attractive surfaces

Using Couette and Poiseuille flows, we extract the temperature dependence of the slip length, delta, from molecular dynamics simulations of a coarse-grained polymer model in contact with an attractive surface. delta is dictated by the ratio of bulk viscosity and surface mobility. At weakly attractive surfaces, lubrication layers form; delta is large and increases upon cooling. Close to the glass transition temperature Tg, very large slip lengths are observed. At a more attractive surface, a sticky surface layer is built up, giving rise to small slip lengths. Upon cooling, delta decreases at high temperatures, passes through a minimum, and grows for T-->Tg. At strongly attractive surfaces, the Navier-slip condition fails to describe Couette and Poiseuille flows simultaneously. The simulations are corroborated by a schematic, two-layer model suggesting that the observations do not depend on details of the computational model.     

Discrete Boltzmann Method with Maxwell-Type Boundary Condition for Slip Flow

The rarefied effect of gas flow in microchannel is significant and cannot be well described by traditional hydrodynamic models. It has been known that discrete Boltzmann model(DBM) has the potential to investigate flows in a relatively wider range of Knudsen number because of its intrinsic kinetic nature inherited from Boltzmann equation.It is crucial to have a proper kinetic boundary condition for DBM to capture the velocity slip and the flow characteristics in the Knudsen layer. In this paper, we present a DBM combined with Maxwell-type boundary condition model for slip flow. The tangential momentum accommodation coefficient is introduced to implement a gas-surface interaction model.Both the velocity slip and the Knudsen layer under various Knudsen numbers and accommodation coefficients can be well described. Two kinds of slip flows, including Couette flow and Poiseuille flow, are simulated to verify the model.To dynamically compare results from different models, the relation between the definition of Knudsen number in hard sphere model and that in BGK model is clarified.