The application of the Lattice Boltzmann method to the one-dimensional modeling of pulse waves in elastic vessels

The one-dimensional nonlinear equations for the blood flow motion in distensible vessels are considered using the kinetic approach. It is shown that the Lattice Boltzmann (LB) model for non-ideal gas is asymptotically equivalent to the blood flow equations for compliant vessels at the limit of low Knudsen numbers. The equations of state for non-ideal gas are transformed to the pressure-luminal area response. This property allows to model arbitrary pressure-luminal area relations. Several test problems are considered: the propagation of a sole nonlinear wave in an elastic vessel, the propagation of a pulse wave in a vessel with varying mechanical properties (artery stiffening) and in an artery bifurcation, in the last problem Resistor–Capacitor–Resistor (RCR) boundary conditions are considered. The comparison with the previous results shows a good precision.     

Interactions of human islet amyloid polypeptide with lipid structure of different curvatures

Curvature is one of the most important features of lipid membranes in living cells, which significantly influences the structure of lipid membranes and their interaction with proteins. Taken the human islet amyloid polypeptide (hIAPP), an important protein related to the pathogenesis of type II diabetes, as an example, we performed molecular dynamics (MD) simulations to study the interaction between the protein and the lipid structures with varied curvatures. We found that the lipids in the high curvature membrane pack loosely with high mobility. The hIAPP initially forms H-bonds with the membrane surface that anchored the protein, and then inserts into the membrane through the hydrophobic interactions between the residues and the hydrophobic tails of the lipids. hIAPP can insert into the membrane more deeply with a larger curvature and with a stronger binding strength. Our result provided important insights into the mechanism of the membrane curvature-dependent property of proteins with molecular details.     

在线社交网络控制实验的现状与展望

在线社交网络已发展成为一个独特的电子生态系统，其应用深刻影响着人们生活的方方面面。由于在线社交网络特性复杂，分析在线社交网络形成和变化中的规律成为当前计算机科学、社会学和物理学的一项挑战。传统上，在线社交网络实证研究主要采用计算机辅助的被动数据获取和分析方式。近年来，在真实大规模在线社交网络上直接进行控制实验从而主动获取数据并开展分析研究的方式广受关注。评述了这一领域的研究进展，包括：社交网络控制实验的主要研究模式；控制实验方法在社交网络结构、信息传播、行为和心理学等领域取得的主要成果以及主要实验工具的适用条件和局限性。最后，展望了人工智能技术在社交网络控制实验中的应用潜力，分析了智能算法对降低实验成本和提高实验效率的作用。     

Effect of pressure gradients on the different stages of roughness induced boundary layer transition

The physical mechanisms of roughness-induced transition (RIT) in pressure gradient boundary layers are studied using direct numerical simulations. Recent investigations have examined RIT processes in zero-pressure-gradient boundary layers (Suryanarayanan et al., 2019). The present study uses a vorticity dynamics point of view to examine how these processes are altered by a locally accelerating or decelerating flow that strains the vorticity field and creates a net vorticity flux at the wall. Flow acceleration is imposed on specific streamwise extents of the flow. This provides an understanding about how the fundamental mechanisms in different stages of RIT are affected by pressure gradients. The present results suggest that both lift-up and subsequent amplification of the unsteady perturbations are mitigated by flow acceleration. The effect on lift-up is explained by the compression (i.e. large negative value of the stretching term) of the wall-normal vorticity by negative dv/dy. Consistent with earlier experimental observations on spots and wedges, favorable pressure gradients reduce turbulent wedge spreading and nearly arrest the spreading when sufficiently strong. This result is also explained in terms of vorticity dynamics.     

On the definition of cavitation intensity

Cavitation intensity has already been used to character the activity or strength of cavitation, and several methods are developed to measure the cavitation intensity. However, the previous definitions of cavitation intensity are often either vague or biased. In this paper, from the point of view of energy, the authors proposed a generalized definition of cavitation intensity, derived an approximate formula to calculate the cavitation intensity and discussed its measure method.     

Finite element computations of viscoelastic two-phase flows using local projection stabilization

A three-field local projection stabilized (LPS) finite element method is developed for computations of a three-dimensional axisymmetric buoyancy driven liquid drop rising in a liquid column where one of the liquid is viscoelastic. The two-phase flow is described by the time-dependent incompressible Navier-Stokes equations, whereas the viscoelasticity is modeled by the Giesekus constitutive equation in a time-dependent domain. The arbitrary Lagrangian-Eulerian (ALE) formulation with finite elements is used to solve the governing equations in the time-dependent domain. Interface-resolved moving meshes in ALE allows to incorporate the interfacial tension force and jumps in the material parameters accurately. A one-level LPS based on an enriched approximation space and a discontinuous projection space is used to stabilize the numerical scheme. A comprehensive numerical investigation is performed for a Newtonian drop rising in a viscoelastic fluid column and a viscoelastic drop rising in a Newtonian fluid column. The influence of the viscosity ratio, Newtonian solvent ratio, Giesekus mobility factor, and the Eötvös number on the drop dynamics are analyzed. The numerical study shows that beyond a critical Capillary number, a Newtonian drop rising in a viscoelastic fluid column experiences an extended trailing edge with a cusp-like shape and also exhibits a negative wake phenomena. However, a viscoelastic drop rising in a Newtonian fluid column develops an indentation around the rear stagnation point with a dimpled shape.     

Uncertainty quantification for dynamics of geometrically nonlinear structures coupled with internal acoustic fluids in presence of sloshing and capillarity

In this paper, we propose an uncertainty quantification analysis, which is the continuation of a recent work performed in a deterministic framework. The fluid–structure system under consideration is the one experimentally studied in the sixties by Abramson, Kana, and Lindholm from the Southwest Research Institute under NASA contract. This coupled system is constituted of a linear acoustic liquid contained in an elastic tank that undergoes finite dynamical displacements, inducing geometrical nonlinear effects in the structure. The liquid has a free surface on which sloshing and capillarity effects are taken into account. The problem is expressed in terms of the acoustic pressure field in the fluid, of the displacement field of the elastic structure, and of the normal elevation field of the free surface. The nonlinear reduced-order model constructed in the recent work evoked above is reused for implementing the nonparametric probabilistic approach of uncertainties. The objective of this paper is to present a sensitivity analysis of this coupled fluid–structure system with respect to uncertainties and to use a classical statistical inverse problem for carrying out the experimental identification of the hyperparameter of the stochastic model. The analysis show a significant sensitivity of the displacement of the structure, of the acoustic pressure in the liquid, and of the free-surface elevation to uncertainties in both linear and geometrically nonlinear simulations.     

大型偏心结构吊装欠约束问题研究

吊装施工过程中被吊模块的水平度是作业要求的重要指标,通常需要增加配重调平。传统有限元方法需要补充约束以消除单元刚体位移,且需要重复计算平衡方程来求解调平载荷,效率不高。将模块的运动分解为随动坐标系的整体运动以及相对该坐标系的弹性变形,可将欠约束问题化为多体系统的静平衡问题。基于虚功率原理推导了吊装平顺时刻的节点力平衡方程以及相应的切线刚度矩阵,并将配重表示为基础配重与载荷系数相乘的形式。通过对节点力平衡方程求导,得到一组以载荷系数为自变量的微分方程,通过求解微分方程并结合水平度判据,可快速搜寻满足水平度要求的载荷系数。数值算例表明,该方法在解决偏心模块吊装欠约束问题方面具有明显的优势,在确定配重载荷方面具有较快的速度和合理的精度。     

Octadecanuclear Gear Wheels by Self‐Assembly of Self‐Assembled “Double Saddle”‐Type Coordination Entities: Molecular “Rangoli”

A series of self‐assembled “double saddle”‐type trinuclear complexes of [Pd₃L′₃ L ₂] formulation have been synthesized by complexation of a series of cis‐protected palladium(II) components with a slightly divergent “E‐shaped” non‐chelating tridentate ligand, 1,1′‐(pyridine‐3,5‐diyl)bis(3‐(pyridin‐3‐yl)urea ( L ). The cis‐protecting agents L′ employed in the study are ethylenediamine (en), tetramethylethylenediamine (tmeda), 2,2′‐bipyridine (bpy), and 1,10‐phenanthroline (phen), for 1 , 2 , 3 , and 4 , respectively. The crystal structures of [Pd₃(tmeda)₃( L )₂](NO₃)₆ ( 2 ), [Pd₃(bpy)₃( L )₂](NO₃)₆ ( 3 ), and [Pd₃(phen)₃( L )₂](NO₃)₆ ( 4 ) unequivocally support the new architecture. Two of the “double saddle”‐type complexes ( 3 and 4 ) are suitably crafted with π surfaces at the strategically located cis‐protecting sites to facilitate intermolecular π–π interactions in the solid state. As a consequence, six units of the 3 (or 4 ) are assembled, by means of six‐pairs of π–π stacking interactions, in a circular geometry to form an octadecanuclear molecular ring of [(Pd₃L′₃ L ₂)₆] composition. The overall arrangement of the rings in the crystal packing is equated with the traditional Indian art form rangoli.     

Freezing the Dynamic Gap for Selectivity: Motion‐Based Design of Inhibitors of the Shikimate Kinase Enzyme

Shikimate kinase (SK), the fifth enzyme of the aromatic amino acid biosynthesis, is a recognized target for antibiotic drug discovery. The potential of the distinct dynamic apolar gap, which isolates the natural substrate from the solvent environment for catalysis, and the motion of Mycobacterium tuberculosis and Helicobacter pylori SK enzymes, which was observed by molecular dynamics simulations, was explored for inhibition selectivity. The results of the biochemical and computational studies reveal that the incorporation of bulky groups at position C5 of 5‐aminoshikimic acid and the natural substrate enhances the selectivity for the H. pylori enzyme due to key motion differences in the shikimic acid binding domain (mainly helix α5). These studies show that the less‐exploited motion‐based design approach not only is an alternative strategy for the development of competitive inhibitors, but could also be a way to achieve selectivity against a particular enzyme among its homologues.