Extension of the effective solid-fluid Steele potential for Mie force fields

Molecular simulation of fluid systems in the presence of surfaces require computationally expensive calculations due to the large number of solid–fluid pair interactions involved. Representing the explicit solid as a continuous wall with an effective potential can significantly reduce the computational time and allows exploring larger temporal and spatial scales. The well-known (10-4-3) Steele potential is one such analytic expression that faithfully represents the effective solid–fluid interactions for homonuclear crystalline solids with hexagonal lattice symmetry. However, this and most of the effective potentials found in the literature have been developed for fluids and solids interacting exclusively through Lennard-Jones potentials. In this work, we extend the Steele model to obtain the effective wall–fluid potentials for Mie force fields. We perform molecular dynamics simulations of coarse-grained fluids modelled via the SAFT force field approach in the presence of explicit and implicit surfaces to compare structural and dynamic properties in both representations. Also, we study the adsorption of ethane into slit-like pores with explicit and implicit surfaces via grand canonical Monte Carlo simulations. We explore the validity and the improvement in the simulation performance as well as the limitations of the proposed expression.     

Deforming composite grids for solving fluid structure problems

We describe a mixed Eulerian–Lagrangian approach for solving fluid–structure interaction (FSI) problems. The technique, which uses deforming composite grids (DCG), is applied to FSI problems that couple high speed compressible flow with elastic solids. The fluid and solid domains are discretized with composite overlapping grids. Curvilinear grids are aligned with each interface and these grids deform as the interface evolves. The majority of grid points in the fluid domain generally belong to background Cartesian grids which do not move during a simulation. The FSI-DCG approach allows large displacements of the interfaces while retaining high quality grids. Efficiency is obtained through the use of structured grids and Cartesian grids. The governing equations in the fluid and solid domains are evolved in a partitioned approach. We solve the compressible Euler equations in the fluid domains using a high-order Godunov finite-volume scheme. We solve the linear elastodynamic equations in the solid domains using a second-order upwind scheme. We develop interface approximations based on the solution of a fluid–solid Riemann problem that results in a stable scheme even for the difficult case of light solids coupled to heavy fluids. The FSI-DCG approach is verified for three problems with known solutions, an elastic-piston problem, the superseismic shock problem and a deforming diffuser. In addition, a self convergence study is performed for an elastic shock hitting a fluid filled cavity. The overall FSI-DCG scheme is shown to be second-order accurate in the max-norm for smooth solutions, and robust and stable for problems with discontinuous solutions for a wide range of constitutive parameters.     

The lattice Boltzmann phononic lattice solid

I present a Boltzmann lattice gas-like approach for modeling compressional waves in an inhomogeneous medium as a first step toward developing a method to simulate seismic waves in complex solids. The method is based on modeling particles in a discrete lattice with wavelike characteristics of partial reflection and transmission when passing between links with different properties as well as phononlike interactions (i.e., collisions), with particle speed dependent on link properties. In the macroscopic limit, this approach theoretically yields compressional waves in an inhomogeneous acoustic medium. Numerical experiments verify the method and demonstrate its convergence properties. The lattice Boltzmann phononic lattice solid could be used to study how seismic wave anisotropy and attenuation are related to microfractures, the complex geometry of rock matrices, and their couplings to pore fluids. However, additional particles related to the two transverse phonons must be incorporated to correctly simulate wave phenomena in solids.     

The structure of quantum fluids

We outline the principal features of Bose and Fermi fluids that are revealed in particle scattering experiments at high momentum transfer. In this regime, the dynamic structure function is determined by the dominant influence of correlations which are embodied in the static one- and two-body density matrices characterizing a strongly correlated system. We analyze the general structure of these fundamental quantities and of the associated momentum distributions that enter as input quantities for determining the dynamical response. We discuss their physical interpretation and their interrelationships. We further describe the main features of advanced many-body methods, which begin on a nonperturbative basis. They permit a formal and numerical evaluation of various quantities that characterize the structure of the density matrices and therewith of quantum fluids and solids.Dedicated to Peter Mittelstaedt on the occasion of his sixtieth birthday.     

Theoretical analysis of PPE measurements in liquids using a thermal-wave cavity

The photopyroelectric measurements in a thermal-wave cavity (PPE) were analyzed with a conventional one-dimensional approach and a three-dimensional approach. The calculations show that the dimensionality of the thermal-wave field in the cavity depends on the boundary conditions and the beam size of the applied laser. The study resulted in identifying ranges of heat transfer rates and cavity configurations for which accurate quantitative measurements of the thermal diffusivity of intracavity fluids can be made within the far simpler, but only approximate, one-dimensional approach conventionally adopted by users of thermal-wave cavities.     

Generalized surface thermodynamics with application to nucleation

Gibbs formulated a complete and general thermodynamics for surfaces in multicomponent fluid systems. When considering solid–fluid surfaces, he restricted attention to single-component solids in contact with fluids that could contain multiple components. Attempts that have been offered to generalize Gibbs’ results for surfaces between multicomponent solids and fluid are problematic owing to the difficulty that the surface chemical potentials for components that also reside on substitutional lattice sites in the solids are not well defined. Therefore any expressions involving these surface chemical potentials, such as the conventional definition of the surface energy, will also not be well defined. In order to formulate a general thermodynamics of equilibrium that takes into account capillary effects in systems containing surfaces between a multicomponent solids and fluids, it is shown that the concept of thermodynamic availability (exergy) can be employed that, when applied to surfaces, depends on the extensive but not the intensive variables (such as the chemical potentials) of the surfaces. Using this approach, Gibbs–Thomson–Freundlich effects for finite-size solids, an adsorption equation for solid–fluid surfaces and the thermodynamics of nucleation during solidification can be treated in a straightforward manner without referring to the ill-defined surface chemical potentials. A derivation is given that appears to be the first one that properly generalizes Gibbs’ analysis for the reversible work to form a critical nucleus to the case of solidification.     

Glasslike structure of globular proteins and the boson peak

Vibrational spectra of proteins and topologically disordered solids display a common anomaly at low frequencies, known as boson peak. We show that such feature in globular proteins can be deciphered in terms of an energy landscape picture, as it is for glassy systems. Exploiting the tools of Euclidean random matrix theory, we clarify the physical origin of such anomaly in terms of a mechanical instability of the system. As a natural explanation, we argue that such instability is relevant for proteins in order for their molecular functions to be optimally rooted in their structures.     

Thermodynamic Limit for Dipolar Media

We prove existence of a shape- and boundary-condition-independent thermodynamic limit for fluids and solids of identical particles with electric or magnetic dipole moments. Our result applies to fluids of hard-core particles, to dipolar soft spheres and Stockmayer fluids, to disordered solid composites, and to regular crystal lattices. In addition to their permanent dipole moments, particles may further polarize each other. Classical and quantum models are treated. Shape independence depends on the reduction in free energy accomplished by domain formation, so our proof applies only in the case of zero applied field. Existence of a thermodynamic limit implies texture formation in spontaneously magnetized liquids and disordered solids analogous to domain formation in crystalline solids.     

Cavity Mode, Q Value and the Photon′s Lifetime in a Cavity Formed by Defected 2-Dimensional Photonic Crystal

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Cavity Mode, Q Value and the Photon′s Lifetime in a Cavity Formed by Defected 2-Dimensional Photonic Crystal

A complex frequency method to calculate the lifetime, Q value and field distribution of cavity mode in a defected 2D photonic crystal cavity is presented. Using this method, we analyze the cavity mode formed by a 2D photonic crystal with an interval “atom”. This method is also applicable to the defected 2D photonic crystal cavity of other structures. Cavity formed by a 2D random photonic crystal is discussed.     

Mechanism of chain formation in nanofluid based MR fluids

Mechanism of structure formation in bidispersed colloids is important for its physical and optical properties. It is microscopically observed that the mechanism of chain formation in magnetic nanofluid based magnetorheological (MR) fluid is quite different from that in the conventional MR fluid. Under the application of magnetic field the magnetic nanoparticles are filled inside the structural microcavities formed due to the association of large magnetic particles, and some of the magnetic nanoparticles are attached at the end of the chains formed by the large particles. The dipolar energy of the large particles in a magnetic nanofluid matrix becomes effective magnetic permeability (μ_eff) times smaller than that of the neutral medium. Inclusion of magnetic nanoparticles (∼10 nm) with large magnetic particles (∼3-5 μm) restricts the aggregation of large particles, which causes the field induced phase separation in MR fluids. Hence, nanofluid based MR fluids are more stable than conventional MR fluids, which subsequently increase their application potentiality.     

129Xe-NMR of physisorbed xenon used as a probe for the study of microporous solids

¹²⁹Xe-NMR of adsorbed xenon is of increasing interest for studying the physical properties of solids: cavity or channel dimensions; short-range crystallinity; nature of structural defects, polymer heterogeneity, etc. This review, which does not claim to be exhaustive, gives a critical account of the various ways of using this technique for studying the porosity of solids.     

Free-surface flows under impacting droplets

A numerical method which fulfils the free-surface boundary conditions and extrapolates the fluid velocity into empty grid cells outside the fluid region on a fixed Cartesian grid system is presented. The complex, three-dimensional, vortex structures formed via surface/vortex interaction and induction between vortices have been computed using the proposed technique implemented within a level-set method for both vertical and oblique droplet impacts in incompressible fluids. The present results have been validated through numerical tests which confirm zero tangential shear at the free-surface and comparisons with experimental observations of cavity and vortex ring formation underneath the impact location. In some cases, transitions from a concentric vortex ring to a fully three-dimensional vortex structure has been confirmed. Whilst the primary vortex ring is initiated at the highly curved contact surface between the droplet and receiving surface, azimuthal instabilities are manifested in the shear layer around the cavity crater developing after the vertical impact, resulting in axial counter-rotating vorticity between the cavity and descending vortex ring. Underlying mechanisms which induce local deformation of the free-surface, creating a so-called scar, due to the sub-surface vortices at the oblique impacts are also discussed.     

Perturbation spreading in many-particle systems: a random walk approach

The propagation of an initially localized perturbation via an interacting many-particle Hamiltonian dynamics is investigated. We argue that the propagation of the perturbation can be captured by the use of a continuous-time random walk where a single particle is traveling through an active, fluctuating medium. Employing two archetype ergodic many-particle systems, namely, (i) a hard-point gas composed of two unequal masses and (ii) a Fermi-Pasta-Ulam chain, we demonstrate that the corresponding perturbation profiles coincide with the diffusion profiles of the single-particle Lévy walk approach. The parameters of the random walk can be related through elementary algebraic expressions to the physical parameters of the corresponding test many-body systems.     

Highly efficient generation of entangled photons by controlling cavity bipolariton states

We theoretically investigate entangled-photon generation via a biexciton in a planar microcavity. Owing to strong exciton-photon coupling, the biexciton in the cavity produces a bound two-cavity-polariton state (cavity bipolariton). Entangled photons are generated by the cascade decay of the cavity bipolariton. We propose a novel scheme for highly efficient entangled-photon generation by controlling the cavity bipolariton states. It is shown that highly efficient generation can be achieved when a weak cavity bipolariton, formed by a biexciton and unbound cavity polaritons, is realized.     

Electro-optomechanical cooperative cooling of nanomechanical oscillator beyond resolved sideband regime

We propose a ground-state cooling scheme for a nanomechanical oscillator(NMO)that interacts with an optical cavity via radiation pressure at one side and with a superconducting microwave cavity via a capacitor at the other side.By driving these two cavities on their respective red sidebands with extra laser and microwave fields,the NMO’s dual cooling channel is created through electro-optomechanical cooperation.Differing from the conventional optomechanical system with a single optical cavity wherein ground-state cooling is limited in the resolved sideband,the proposed scheme allows the optical cavity to function in an unresolved sideband regime under the cooperation of a microwave cavity with a high quality factor,or vice versa.In a weak coupling regime we demonstrate that the NMO can be cooled to near its ground-state from a finite temperature with a cooling rate that is significantly faster than that of the single-cavity optomechanical system.The heating process can be completely suppressed by the cooperation of the dual cooling channel by appropriately selecting the system’s parameters.With a decreasing thermal phonon number,the numerical results of final mechanical occupancy gradually approach the analytical cooling limit.     

Effect of defects on the electronic structure of a PbI2/MoS2 van der Waals heterostructure: A first-principles study

PbI2/MoS2,as a typical van der Waals(vdW)heterostructure,has attracted intensive attention owing to its remarkable electronic and optoelectronic properties.In this work,the effect of defects on the electronic structures of a PbI2/MoS2 heterointerface has been systematically investigated.The manner in which the defects modulate the band structure of PbI2/MoS2,including the band gap,band edge,band alignment,and defect energy-level density within the band gap is discussed herein.It is shown that sulfur defects tune the band gaps,iodine defects shift the positions of the band edge and Fermi level,and lead defects realize the conversions between the straddling-gap band alignment and valence-band-aligned gap,thus enhancing the light-absorption ability of the material.     

耗散腔中简并Raman耦合系统中光场的相位特性

利用Pegg-Barnett相位理论,研究了耗散腔中两个A型原子与相干态光场在Raman相互作用下光场的相位特性,并讨论了光场平均光子数和腔场耗散系数对光场相位特性的影响.结果表明:当腔不存在损耗时,光场相位分布概率以π/λ作周期性振荡;且在t=nπ/λ时刻,光场和原子是退纠缠的,相位分布概率曲线在极坐标图中呈单叶型结构;但在演化周期内,由于光场与原子的相互作用相位分布概率曲线会劈裂为多叶型结构.当腔场存在损耗时,相位分布概率的叶型结构会向中心扩散最终变为一个圆,即表明在考虑腔场耗散时光场的相位最终会变为随机分布;而且腔的耗散系数越大,光场相位越快趋于随机分布.另外,随光场的平均光子数增大,光场相位分布趋于集中.光场相位涨落受到腔场耗散的影响呈现出衰减周期振荡最终达到稳定值,而且达稳定值所需时间随耗散系数的增大而缩短.     

A self-gain random distributed feedback fiber laser based on stimulated Rayleigh scattering

We reported a narrow linewidth (~ 4 kHz) fiber laser with a mirror-less open cavity based on stimulated Rayleigh scattering (STRS) in a non-uniform fiber. Because of its variable core size and dispersion along the fiber, the threshold of the stimulated Brillouin scattering was increased by ~ 7 dB compared with that of conventional single mode fiber, which allows higher order Rayleigh scattering. The self-gain is initiated by the spontaneous Rayleigh scattering and amplified via STRS, and the distributed feedback mechanism is formed by different orders of Rayleigh scattering counter-propagating as the “random mirror reflection” in the non-uniform fiber.