Study of the Relationship Between New Ionic Interaction Parameters and Salt Solubility in Electrolyte Solutions Based on Molecular Dynamics Simulation

Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is investigated.By analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of 0.96.For the same salt,a positive correlation was found between CTR and the molar ratio of salt and water.For type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,respectively.The solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions.

Chemical simulation teaching system based on virtual reality and gesture interaction

Background Most existing chemical experiment teaching systems lack solid immersive experiences,making it difficult to engage students.To address these challenges,we propose a chemical simulation teaching system based on virtual reality and gesture interaction.Methods The parameters of the models were obtained through actual investigation,whereby Blender and 3DS MAX were used to model and import these parameters into a physics engine.By establishing an interface for the physics engine,gesture interaction hardware,and virtual reality(VR)helmet,a highly realistic chemical experiment environment was created.Using code script logic,particle systems,as well as other systems,chemical phenomena were simulated.Furthermore,we created an online teaching platform using streaming media and databases to address the problems of distance teaching.Results The proposed system was evaluated against two mainstream products in the market.In the experiments,the proposed system outperformed the other products in terms of fidelity and practicality.Conclusions The proposed system which offers realistic simulations and practicability,can help improve the high school chemistry experimental education.

Parallelization strategies for resolved simulations of fluid-structure-particle interactions

Fluid-structure-particle interactions in three spatial dimensions happen in many environmental and engineering flows.This paper presents the parallel algorithms for the hybrid diffuse and sharp interface immersed boundary(IB)method developed in our previous work.For the moving structure modeled using the sharp interface IB method,a recursive box method is developed for efficiently classifying the background grid nodes.For the particles modeled using the diffuse interface IB method,a‘master-slave’approach is adopted.For the particle-particle interaction(PPI)and particle-structure interaction(PSI),a fast algorithm for classifying the active and inactive Lagrangian points,which discretize the particle surface,is developed for the‘dry’contact approach.The results show that the proposed recursive box method can reduce the classifying time from 52seconds to 0.3 seconds.Acceptable parallel efficiency is obtained for cases with different particle concentrations.Furthermore,the lubrication model is utilized when a particle approaches a wall,enabling an accurate simulation of the rebounding phenomena in the benchmark particle-wall collision problem.At last,the capability of the proposed computational framework is demonstrated by simulating particle-laden turbulent channel flows with rough walls.

A hybrid contact approach for modeling soil-structure interaction using the material point method

The grid-based multi-velocity field technique has become increasingly popular for simulating the Material Point Method(MPM)in contact problems.However,this traditional technique has some shortcomings,such as(1)early contact and contact penetration can occur when the contact conditions are unsuitable,and(2)the method is not available for contact problems involving rigid-nonrigid materials,which can cause numerical instability.This study presents a new hybrid contact approach for the MPM to address these limitations to simulate the soil and structure interactions.The approach combines the advantages of point-point and point-segment contacts to implement contact detection,satisfying the impenetrability condition and smoothing the corner contact problem.The proposed approach is first validated through a disk test on an inclined slope.Then,several typical cases,such as granular collapse,bearing capacity,and deformation of a flexible retaining wall,are simulated to demonstrate the robustness of the proposed approach compared with FEM or analytical solutions.Finally,the proposed method is used to simulate the impact of sand flow on a deformable structure.The results show that the proposed contact approach can well describe the phenomenon of soil-structure interaction problems.

Numerical Simulation of Aerodynamic Interaction Effects in Coaxial Compound Helicopters

The so-called coaxial compound helicopter features two rigid coaxial rotors,and possesses high-speed capabilities.Nevertheless,the small separation of the coaxial rotors causes severe aerodynamic interactions,which require careful analysis.In the present work,the aerodynamic interaction between the various helicopter components is investigated by means of a numerical method considering both hover and forward flight conditions.While a sliding mesh method is used to deal with the rotating coaxial rotors,the Reynolds-Averaged Navier-Stokes(RANS)equations are solved for the flow field.The Caradonna&Tung(CT)rotor and Harrington-2 coaxial rotor are considered to validate the numerical method.The results show that the aerodynamic interaction of the two rigid coaxial rotors significantly influences hover’s induced velocity and pressure distribution.In addition,the average thrust of an isolated coaxial rotor is smaller than that of the corresponding isolated single rotor.Compared with the isolated coaxial rotor,the existence of the fuselage results in an increment in the thrust of the rotors.Furthermore,these interactions between the components of the considered coaxial compound helicopter decay with an increase in the advance ratio.

Analysis of Commuting Modal Shift in Consideration of Social Interaction of Consciousness for Environment

It is the matter for achievement of the low carbon transport system that the excessive use of private vehicles can be controlled appropriately.Not only improvement of service level of modes except private vehicle,but also consciousness for environmental problem of individual trip maker is important for eco-commuting promotion.On the other hand,consciousness for environment would be changed by influence of other person.Accordingly,it is aimed in the study that the structure of decision-making process for modal shift to the eco-commuting mode in the local city is described considering environmental consciousness and social interaction.For the purpose,the consciousness for the environment problem and the travel behavior of the commuter at the suburban area in the local city are investigated by the questionnaire survey.The covariance structure about the eco-consciousness is analyzed with the database of the questionnaire survey by structural equation modeling.As the result,it can be confirmed with the structural equation model that the individual environmental consciousness is strongly related with the intention of self-sacrifice and is influenced with the local interaction of the individual connections.On the other hand,the intention of modal shift for the commuting mode is analyzed with the database of the questionnaire survey.It can be found out that the environmental consciousness is not statistically significant for commuting mode choice with the present poor level of service of public transport.However,the intention of self-sacrifice for the prevention of the global warming is statistically confirmed as the factor of modal shift with the operation of eco-commuting bus service with the RP/SP integrated estimation method.As the result,the multi-agent simulation system with social interaction model for eco consciousness is developed to measure the effect of the eco-commuting promotion.For the purpose,the carbon dioxide emission is estimated based on traffic demand and road network condition in the traffic environment model.On the other hand,the relation between agents is defined based on the small world network.The proposed multi-agent simulation is applied to measure the effect of the eco-commuting promotion such as improvement of level of service on the public transport or education of eco-consciousness.The effect of the promotion plan can be observed with the proposed multi-agent system.Finally,it can be concluded that the proposed multi-agent simulation with social interaction for eco-consciousness is useful for planning of eco-commuting promotion.

DESIGN OF BEAM-WAVE INTERACTION BASED ON HIGH EFFICIENCY OF A HIGH-POWER BROADBAND KLYSTRON

The paper mainly presents the design of beam-wave interaction of a C-band high-peakpower high-efficiency broadband klystron.The beam-wave interaction section is designed based on considerations of efficiency and bandwidth synthetically.As a part of beam-wave interaction section,buncher section is simulated by Particle-In-Cell(PIC) code to observe the bunching process of electron beam to achieve high conversion efficiency of electron beam and RF field.When it comes to the other part,output circuit is designed as a three-section filter by an output cavity loaded with Chebyshev filter,and the cold test results are given.The beam-wave interaction is simulated by EGUN code and Arsenal-MSU code respectively.The simulated results indicated that,the existence of power dips in the operating bandwidth is verified by Arsenal-MSU code,comparing proper results by EGUN code.Then,the method that design parameters are not adjusted except parameters of buncher cavities to remove potential power dips is described.What is more,the simulated results of electron optics system are given by EGUN code and Arsenal-MSU code respectively.The further hot test results of klystron prove that the whole design of beam-wave interaction is effective.

Numerical Simulation of Two-Dimensional Shock/Boundary-Layer Interaction between a Rocket and Booster

A two-dimensional Reynolds-averaged Navier-Stokes solver is applied to analyze the aerodynamic behavior of the Shock/Boundary-Layer interaction of rocket with a boosted The K-ε turbulence model and a finite volume method in a unstructured body-fitted curvilinear coordinates have been used. The results indicate that the separation and the reattachment occur in the Boundary-Layer of the main rocket because of the shock interaction. The shape of the booster nose effects the flow field obviously. In the case of the hemisphere booster nose the pressure has complicate distributions and the separation is very clear. The distance between the booster and main rocket has the evident effect on the flow field. If the distance is smaller the pressure coefficient is bigger the separation zone even the separation bubble occurs.

Molecular Dynamics Simulations of the Interactions Between Konjac Glucomannan and Soy Protein Isolate

The interactions between konjac glucomannan（KGM） and soy protein isolate （SPI） were studied with the method of molecular dynamics simulation. Part representative structures segments of KGM and SPI were used as mode, and the force-field was FF03. The stability and sites of KGM/SPI interactions in water were researched at 363 K with the following results： the potential energy （EPOT） of the mixed gel dropped, while that of single KGM gel increased. The surface area （SA） of KGM in the mixed system was decreased to 401.41 from 1 267.54 Az, and that of SPI to 484.94 from 1 943.28 A2. The sum potential energy of KGM and soy protein in the mixed system was decreased to -13 402.41 from -5 768.56 kcal mol^-1. The variations of two parameters showed that the stability of compound gel KGM/SPI was improved, which was consistent with the previous studies. The sites of interactions in the mixed gel were the -OH groups on C（2） in KGM mannose and glucose, and the amide linkage group on Histidine, Asparagine and Leucine in SPI. The hydrogen bond was formed directly or indirectly by the bridge of waters.

Numerical simulation of soft palate movement and airflow in human upper airway by fluid-structure interaction method

In this paper, the authors present airflow field characteristics of human upper airway and soft palate movement attitude during breathing. On the basis of the data taken from the spiral computerized tomography images of a healthy person and a patient with Obstructive Sleep Apnea-Hypopnea Syndrome （OSAHS）, three-dimensional models of upper airway cavity and soft palate are reconstructed by the method of surface rendering. Numerical simulation is performed for airflow in the upper airway and displacement of soft palate by fluid-structure interaction analysis. The reconstructed threedimensional models precisely preserve the original configuration of upper airways and soft palate. The results of the pressure and velocity distributions in the airflow field are quantitatively determined, and the displacement of soft palate is presented. Pressure gradients of airway are lower for the healthy person and the airflow distribution is quite uniform in the case of free breathing. However, the OSAHS patient remarkably escalates both the pressure and velocity in the upper airway, and causes higher displacement of the soft palate. The present study is useful in revealing pathogenesis and quantitative mutual relationship between configuration and function of the upper airway as well as in diagnosingdiseases related to anatomical structure and function of the upper airway.

Molecular Dynamics Simulations of the Interactions between Konjac Glucomannan and Carrageenan

The interactions between konjac glucomannan and carrageenan were studied with the method of molecular dynamics simulation. Part representative structure segments of KGM and two unit structures of κ-carrageenan （Fig. 2） were used as mode, and the force-field was AMBER2. The stability and sites of konjac glucomannan/carrageenan interactions in water were researched at 373 K with the following results： the potential energy （EPOT） of the mixed gel was dropped, while those of single-konjac glucomannan gel and single carrageenan were increased. The surface area （SA） of KGM in the mixed system was decreased to 1002.2A^°^2, and that of carrageenan to 800.9 A^°^2. The variations of two parameters showed that the stability of compound gel konjac glucomannan/carrageenan was improved, which is consistent with the previous studies. The sites of interactions in the mixed gel were the -OH groups on C（2）, C（4） and C（6）, the acetyl group in KGM mannose, and the -OH group on C（6） in carrageenan. The hydrogen bond was formed directly or indirectly by the bridge of waters.

Simulation of Stress Distribution around Tunnels and Interaction between Tunnels Using an Elasto–plastic Model

This article presents a computer simulation of stress distribution around tunnels and interaction between tunnels using an elasto-plastic model. A finite element method using ANSYS software has been used for the analyses of one and two tunnels at different overburden depths with different separating distances between the tunnels. The results of numerical analyses indicate that stress distribution and stress concentration around the tunnels vary with the overburden depths. It is found that the coefficients of stress concentration for elasto-plastic medium are smaller than those for elastic one by 1.9%. Furthermore, the interaction between the two tunnels rapidly decreases with the increase of separation distance between them. In addition, for quantitatively describing the interaction between the two tunnels, a critical separation distance is introduced. The critical separation distances between the two tunnels at different overburden depths are 8 m, 12 m, and 14 m respectively. This fact is very important and essential for the design of mining tunnels and to ensure safety in tunnel engineering.

AN ANALYSIS OF SUBGRID-RESOLVED SCALE INTERACTIONS WITH USE OF RESULTS FROM DIRECT NUMERICAL SIMULATIONS

Subgrid nonlinear interaction and energy transfer are analyzed using direct numerical simulations of isotropic turbulence. Influences of cutoff wave number at different ranges of scale on the energetics and dynamics have been investigated. It is observed that subgrid-subgrid interaction dominates the turbulent dynamics when cut-off wave number locates in the energy-containing range while resolved-subgrid interaction dominates if it is in the dissipation range. By decomposing the subgrid energy transfer and nonlinear interaction into ‘forward’ and ‘backward’ groups according to the sign of triadic interaction, we find that individually each group has very large contribution, but the net of them is much smaller, implying that tremendous cancellation happens between these two groups.

DYNAMIC SIMULATION OF FLUID-STRUCTURE INTERACTION PROBLEMS INVOLVING LARGE-AMPLITUDE SLOSHING

An effective computational method is developed for dynamic analysis offluid-structure interaction problems involving large-amplitude sloshing of the fluid andlarge-displacement motion of the structure. The structure is modeled as a rigid container supportedby a system consisting of springs and dashpots. The motion of the fluid is decomposed into twoparts: the large-displacement motion with the container and the large-amplitude sloshing relative tothe container. The former is conveniently dealt with by defining a container-fixed noninertiallocal frame, while the latter is easily handled by adopting an ALE kinematical description. Thisleads to an easy and accurate treatment of both the fluid-structure interface and the fluid freesurface without producing excessive distortion of the computational mesh. The coupling between thefluid and the structure is accomplished through the coupling matrices that can be easilyestablished. Two numerical examples, including a TLD-structure system and a simplified liquid-loadedvehicle system, are presented to demonstrate the effectiveness and reliability of the proposedmethod. The present work can also be applied to simulate fluid-structure problems incorporatingmultibody systems and several fluid domains.

Molecular Simulation of CO2/H2 Mixture Separation in Metal-organic Frameworks： Effect of Catenation and Electrostatic Interactions

In this work grand canonical Monte Carlo simulations were performed to study gas separation in three pairs of isoreticular metal-organic frameworks (IRMOFs) with and without catenation at room temperature.Mixture composed of CO2 and H2 was selected as the model system to separate.The results show that CO2 selectivity in catenated MOFs with multi-porous frameworks is much higher than their non-catenated counterparts.The simulations also show that the electrostatic interactions are very important for the selectivity,and the contributions of different electrostatic interactions are different,depending on pore size,pressure and mixture composition.In fact,changing the electrostatic interactions can even qualitatively change the adsorption behavior.A general conclusion is that the electrostatic interactions between adsorbate molecules and the framework atoms play a dominant role at low pressures,and these interactions in catenated MOFs have much more pronounced effects than those in their non-catenated counterparts,while the electrostatic interactions between adsorbate molecules become evident with increasing pressure,and eventually dominant.

Finite element simulation of influences of grain interaction on rolling textures of fcc metals

A rate dependent crystal plasticity constitutive model considering self and latent hardening in finite element analysis was developed to simulate rolling textures of pure aluminum. By changing the assignment of orientations to finite elements, i.e. assigning the same set of orientations to all elements or different orientations to different elements, the influences of grain interaction on the formation of rolling textures were numerically simulated with this kind of crystal plasticity finite element model. The simulation results reveal that the grains without considering grain interaction rotate faster than those considering grain interaction, and the rotation of grain boundary is slowed down due to the grain interaction. For a good simulation more elements should be assigned to one grain, in which the effects of both the boundary and interior parts of grain contribute to the formation of rolling textures.

Study on the interaction mechanism of double-blade corona discharge with a large discharge gap

Multi-source corona discharge is a commonly used method to generate more charged particles,but the interaction mechanism between multiple discharge sources,which largely determines the overall discharge effect,has still not been studied much.In this work,a large-space hybrid model based on a hydrodynamic model and ion-transport model is adopted to study the interaction mechanism between discharge sources.Specifically,the effects of the number of electrodes,voltage level,and electrode spacing on the discharge characteristics are studied by taking a double-blade electrode as an example.The calculation results show that,when multiple discharge electrodes operate simultaneously,the superimposed electric field includes multiple components from the electrodes,making the ion distribution and current different from that under a single-blade electrode.The larger the distance between discharge electrodes,the weaker the interaction.When the electrode spacing d is larger than 4 cm,the interaction can be ignored.The results can guide the design of large discharge gap array electrodes to achieve efficient discharge.

Analysis of the Influence of the Blade Deformation on Wind Turbine Output Power in the Framework of a Bidirectional Fluid-Structure Interaction Model

The blades of large-scale wind turbines can obviously deform during operation,and such a deformation can affect the wind turbine’s output power to a certain extent.In order to shed some light on this phenomenon,for which limited information is available in the literature,a bidirectional fluid-structure interaction(FSI)numerical model is employed in this work.In particular,a 5 MW large-scale wind turbine designed by the National Renewable Energy Laboratory(NREL)of the United States is considered as a testbed.The research results show that blades’deformation can increase the wind turbine’s output power by 135 kW at rated working conditions.Compared with the outcomes of the simulations conducted using the model with no blade deformation,the results obtained with the FSI model are closer to the experimental data.It is concluded that the bidirectional FSI model can replicate the working conditions of wind turbines with great fidelity,thereby providing an effective method for wind turbine design and optimization.

Micromagnetic simulation on the dynamic susceptibility spectra of cobalt nanowires arrays:the effect of magnetostatic interaction

Micromagnetic simulations have been performed to obtain the dynamic susceptibility spectra of 4×4 cobalt nanowire arrays with different spatial configurations and geometries. The susceptibility spectra of isolated wires have also been simulated for comparison purposes. It is found that the susceptibility spectrum of nanowire array bears a lot of similarities to that of an isolated wire, such as the occurrences of the edge mode and the bulk resonance mode. The simulation results also reveal that the susceptibility spectrum of nanowire array behaves like that of single isolated wire as the interwire distance grows to an extent, which is believed due to the decrease of magnetostatic interaction among nanowires, and can be further confirmed by the static magnetic hysteresis simulations. In comparison with single nanowire, magnetostatic interaction may increase or decrease the resonance frequencies of nanowire arrays assuming a certain interwire distance when the length of array increases. Our simulation results are also analysed by employing the Kittel equation and recent theoretical studies.

Numerical Simulation of Interaction Between Laminar Flow and Elastic Sheet

A numerical simulation of the interaction between laminar flow with low Reynolds number and a highly flexible elastic sheet is presented. The mathematical model for the simulation includes a three-dimensional finitevolume based fluid solver for incompressible viscous flow and a combined finite-discrete element method for the three-dimensional deformation of solid. An immersed boundary method is used to couple the simulation of fluid and solid. It is implemented through a set of immersed boundary points scattered on the solid surface. These points provide a deformable solid wall boundary for the fluid by adding body force to Navier-Stokes equations. The force from the fluid is also obtained for each point and then applied on the boundary nodes of the solid. The vortex-induced vibration of the highly flexible elastic sheet is simulated with the established mathematical model. The simulated results for both swing pattern and oscillation frequency of the elastic sheet in low Reynolds number flow agree well with experimental data.