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.

Probing the interaction between asphaltene-wax and its effects on the crystallization behavior of waxes in heavy oil via molecular dynamics simulation

High content of asphaltenes and waxes leads to the high pour point and the poor flowability of heavy oil,which is adverse to its efficient development and its transportation in pipe.Understanding the interaction mechanism between asphaltene-wax is crucial to solve these problems,but it is still unclear.In this paper,molecular dynamics simulation was used to investigate the interaction between asphaltenewax and its effects on the crystallization behavior of waxes in heavy oil.Results show that molecules in pure wax are arranged in a paralleled geometry.But wax molecules in heavy oil,which are close to the surface of asphaltene aggregates,are bent and arranged irregularly.When the mass fraction of asphaltenes in asphaltene-wax system(ω_(asp))is 0-25 wt%,the attraction among wax molecules decreases and the bend degree of wax molecules increases with the increase ofω_(asp).Theω_(asp)increases from 0 to 25 wt%,and the attraction between asphaltene-wax is stronger than that among waxes.This causes that the wax precipitation point changes from 353 to 333 K.While theω_(asp)increases to 50 wt%,wax molecules are more dispersed owing to the steric hindrance of asphaltene aggregates,and the interaction among wax molecules transforms from attraction to repulsion.It causes that the ordered crystal structure of waxes can't be formed at normal temperature.Simultaneously,the asphaltene,with the higher molecular weight or the more hetero atoms,has more obvious inhibition to the formation of wax crystals.Besides,resins also have an obvious inhibition on the wax crystal due to the formation of asphalteneresin aggregates with a larger radius.Our results reveal the interaction mechanism between asphaltene-wax,and provide useful guidelines for the development of heavy oil.

Molecular dynamics simulations on the interactions between nucleic acids and a phospholipid bilayer

Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and scalability.However,the molecular mechanism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains elusive.In this study,we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid bilayer.Our findings revealed that hydrophilic bases,specifically G in single-stranded RNA(ssRNA)and single-stranded DNA(ssDNA),displayed a higher propensity to form hydrogen bonds with phospholipid head groups.Notably,ssRNA exhibited stronger binding energy than ssDNA.Furthermore,divalent ions,particularly Ca2+,facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from phospholipids.Overall,our study provides valuable insights into the molecular mechanisms underlying nucleic acidphospholipid interactions,with potential implications for the nucleic acids in biotherapies,particularly in the context of lipid carriers.

Dynamic modeling of cavitation bubble clusters:Effects of evaporation,condensation,and bubble-bubble interaction

We present a dynamic model of cavitation bubbles in a cluster,in which the effects of evaporation,condensation,and bubble-bubble interactions are taken into consideration.Under different ultrasound conditions,we examine how the dynamics of cavitation bubbles are affected by several factors,such as the locations of the bubbles,the ambient radius,and the number of bubbles.Herein the variations of bubble radius,energy,temperature,pressure,and the quantity of vapor molecules are analyzed.Our findings reveal that bubble-bubble interactions can restrict the expansion of bubbles,reduce the exchange of energy among vapor molecules,and diminish the maximum internal temperature and pressure when bursting.The ambient radius of bubbles can influence the intensities of their oscillations,with clusters comprised of smaller bubbles creating optimal conditions for generating high-temperature and high-pressure regions.Moreover,an increase in the number of bubbles can further inhibit cavitation activities.The frequency,pressure and waveform of the driving wave can also exert a significant influence on cavitation activities,with rectangular waves enhancing and triangular waves weakening the cavitation of bubbles in the cluster.These results provide a theoretical basis for understanding the dynamics of cavitation bubbles in a bubble cluster,and the factors that affect their behaviors.

EVOLUTION AND INTERACTION OF δ-WAVES IN THE ZERO-PRESSURE GAS DYNAMICS SYSTEM

Evolution and interaction of plane waves of the multidimensional zero-pressure gas dynamics system leads to the study of the corresponding one dimensional system.In this paper,we study the initial value problem for one dimensional zero-pressure gas dynamics system.Here the first equation is the Burgers equation and the second one is the continuity equation.We consider the solution with initial data in the space of bounded Borel measures.First we prove a general existence result in the algebra of generalized functions of Colombeau.Then we study in detail special solutions withδ-measures as initial data.We study interaction of waves originating from initial data concentrated on two point sources and interaction with classical shock/rarefaction waves.This gives an understanding of plane-wave interactions in the multidimensional case.We use the vanishing viscosity method in our analysis as this gives the physical solution.

Numerical Study on the Aerodynamic and Fluid−Structure Interaction of An NREL-5MW Wind Turbine

A 5-MW wind turbine has been modeled and analyzed for fluid-structure interaction and aerodynamic performance.In this study, a full-scale model of a 5-MW wind turbine is first developed based on a computational fluid dynamics(CFD) approach, in which the unsteady, noncompressible Reynolds Averaged Navier-Stokes(RANS) method is used. The main focus of the study is to analyze the tower shadow effect on the aerodynamic performance of the wind turbine under different inlet flow conditions. Subsequently, the finite element model is established by considering fluid/structure interactions to study the structural stress, displacement, strain distributions and flow field information of the structure under the uniform wind speed. Finally, the fluid-structure interaction model is established by considering turbulent wind and the tower shadow effect. The variation rules of the dynamic response of the one-way and two-way fluid-structure interaction(FSI) models under different wind speeds are analyzed, and the numerical calculation results are compared with those of the centralized mass model. The results show that the tower shadow effect and structural deformation are the main factors affecting the aerodynamic load fluctuation of the wind turbine, which in turn affects the aerodynamic performance and structural stability of the blades. The structural dynamic response of the coupled model shows significant similarity, while the structural displacement response of the former exhibits less fluctuation compared with the conventional centralized mass model. The one-way fluid-structure interaction(FSI)model shows a higher frequency of stress-strain and displacement oscillations on the blade compared with the two-way FSI model.

Multi-Body Dynamics Modeling of Heavy Goods Vehicle-Rail Interaction

Based on the principle of vehicle-track coupling dynamics, SIMPACK multi-body dynamics software is used to establish a C80 wagon line-coupled multi-body dynamics model with 73 degrees of freedom. And the reasonableness of the line-coupled dynamics model is verified by using the maximum residual acceleration, the nonlinear critical speed of the wagon. The experimental results show that the established vehicle line coupling dynamics model meets the requirements of vehicle line coupling dynamics modeling.

Seismic wave input method for three-dimensional soil-structure dynamic interaction analysis based on the substructure of artificial boundaries

The method of inputting the seismic wave determines the accuracy of the simulation of soil-structure dynamic interaction. The wave method is a commonly used approach for seismic wave input, which converts the incident wave into equivalent loads on the cutoff boundaries. The wave method has high precision, but the implementation is complicated, especially for three-dimensional models. By deducing another form of equivalent input seismic loads in the fi nite element model, a new seismic wave input method is proposed. In the new method, by imposing the displacements of the free wave fi eld on the nodes of the substructure composed of elements that contain artifi cial boundaries, the equivalent input seismic loads are obtained through dynamic analysis of the substructure. Subsequently, the equivalent input seismic loads are imposed on the artifi cial boundary nodes to complete the seismic wave input and perform seismic analysis of the soil-structure dynamic interaction model. Compared with the wave method, the new method is simplifi ed by avoiding the complex processes of calculating the equivalent input seismic loads. The validity of the new method is verifi ed by the dynamic analysis numerical examples of the homogeneous and layered half space under vertical and oblique incident seismic waves.

Application of Computational Fluid Dynamics and Fluid Structure Interaction Techniques for Calculating the 3D Transient Flow of Journal Bearings Coupled with Rotor Systems

Journal bearings are important parts to keep the high dynamic performance of rotor machinery. Some methods have already been proposed to analysis the flow field of journal bearings, and in most of these methods simplified physical model and classic Reynolds equation are always applied. While the application of the general computational fluid dynamics （CFD）-fluid structure interaction （FSI） techniques is more beneficial for analysis of the fluid field in a journal bearing when more detailed solutions are needed. This paper deals with the quasi-coupling calculation of transient fluid dynamics of oil film in journal bearings and rotor dynamics with CFD-FSI techniques. The fluid dynamics of oil film is calculated by applying the so-called ＂dynamic mesh＂ technique. A new mesh movement approacb is presented while the dynamic mesh models provided by FLUENT are not suitable for the transient oil flow in journal bearings. The proposed mesh movement approach is based on the structured mesh. When the joumal moves, the movement distance of every grid in the flow field of bearing can be calculated, and then the update of the volume mesh can be handled automatically by user defined function （UDF）. The journal displacement at each time step is obtained by solving the moving equations of the rotor-bearing system under the known oil film force condition. A case study is carried out to calculate the locus of the journal center and pressure distribution of the journal in order to prove the feasibility of this method. The calculating results indicate that the proposed method can predict the transient flow field of a journal bearing in a rotor-bearing system where more realistic models are involved. The presented calculation method provides a basis for studying the nonlinear dynamic behavior of a general rotor-bearing system.

Elastic responses of underground circular arches considering dynamic soil-structure interaction:A theoretical analysis

Due to the wide applications of arches in underground protective structures, dynamic analysis of circular arches including soil-structure interactions is important. In this paper, an exact solution of the forced vibration of circular arches subjected to subsurface denotation forces is obtained. The dynamic soil-structure interaction is considered with the introduction of an interfacial damping between the structure element and the surrounding soil into the equa- tion of motion. By neglecting the influences of shear, rotary inertia and tangential forces and assuming the arch incompressible, the equations of motion of the buried arches were set up. Analytical solutions of the dynamic responses of the protective arches were deduced by means of modal super- position. Arches with different opening angles, acoustic impedances and rise-span ratios were analyzed to discuss their influences on an arch. The theoretical analysis suggests blast loads for elastic designs and predicts the potential failure modes for buried protective arches.

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.

Human Interaction Dynamics for Its Use in Mobile Robotics:Impedance Control for Leader-follower Formation

A complete characterization of the behavior in human-robot interactions(HRI) includes both: the behavioral dynamics and the control laws that characterize how the behavior is regulated with the perception data. In this way, this work proposes a leader-follower coordinate control based on an impedance control that allows to establish a dynamic relation between social forces and motion error. For this, a scheme is presented to identify the impedance based on fictitious social forces, which are described by distance-based potential fields.As part of the validation procedure, we present an experimental comparison to select the better of two different fictitious force structures. The criteria are determined by two qualities: least impedance errors during the validation procedure and least parameter variance during the recursive estimation procedure.Finally, with the best fictitious force and its identified impedance,an impedance control is designed for a mobile robot Pioneer 3AT,which is programmed to follow a human in a structured scenario.According to results, and under the hypothesis that moving like humans will be acceptable by humans, it is believed that the proposed control improves the social acceptance of the robot for this kind of interaction.

CFD Analysis of Ship-to-Ship Hydrodynamic Interaction

A numerical study of ship-to-ship interaction forces is performed using a commercial CFD code,and the results are compared with experimental data and with the results of a panel method analysis.Two ship models have been used in the interaction forces analysis:a tug and a tanker,advancing parallel to each other with different lateral distances and two different values of the fluid depth.Computations are carried out with four different flow models:inviscid and viscous flow with the free surface modeled as a rigid wall and inviscid and viscous flow with the deformable free surface.A fair agreement was obtained with available experimental data and results obtained by panel method.The influence of viscosity in the computations is found to be comparatively weak,while the wavemaking effects may be important,at small magnitude of the horizontal clearance.

Dynamic Analysis of Tension Leg Platform for Offshore Wind Turbine Support as Fluid-Structure Interaction

Tension leg platform （TLP） for offshore wind turbine support is a new type structure in wind energy utilization. The strong-interaction method is used in analyzing the coupled model, and the dynamic characteristics of the TLP for offshore wind turbine support are recognized. As shown by the calculated results： for the lower modes, the shapes are water＇s vibration, and the vibration of water induces the structure＇s swing; the mode shapes of the structure are complex, and can largely change among different members; the mode shapes of the platform are related to the tower＇s. The frequencies of the structure do not change much after adjusting the length of the tension cables and the depth of the platform; the TLP has good adaptability for the water depths and the environment loads. The change of the size and parameters of TLP can improve the dynamic characteristics, which can reduce the vibration of the TLP caused by the loads. Through the vibration analysis, the natural vibration frequencies of TLP can be distinguished from the frequencies of condition loads, and thus the resonance vibration can be avoided, therefore the offshore wind turbine can work normally in the complex conditions.

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.

Dynamic soil-tunnel interaction in layered half-space for incident plane SH waves

The dynamic soil-tunnel interaction is studied by indirect boundary element method （IBEM）, using the model of a rigid tunnel in layered half-space, which is simplified to a single soil layer on elastic bedrock, subjected to incident plane SH waves. The accuracy of the results is verified through comparison with the analytical solution. It is shown that soil-tunnel interaction in layered half-space is larger than that in homogeneous half-space and this interaction mechanism is essentially different from that of soil-foundation-superstructure interaction.

Dynamic Analysis of the Seafloor Pilot Miner Based on Single-Body Vehicle Model and Discretized Track-Terrain Interaction Model

In order to achieve the complex dynamic analysis of the self-propelled seafloor pilot miner moving on the seafloor of extremely cohesive soft soil and further to make it possible to integrate the miner system with some subsystems to form the complete integrated deep ocean mining pilot system and perform dynamic analysis, a new method for the dynamic modeling and analysis of the miner is proposed and developed in this paper, resulting in a simplified 3D single-body vehicle model with three translational and three rotational degrees of freedom, while the track-terrain interaction model is built by partitioning the track-terrain interface into discrete elements with parameterized force dements built on the theory of terramechanics acting on each discrete dement. To evaluate and verify the correctness and effectiveness of this new modeling and analysis method, typical comparative studies with regard to computational efficiency and solution accuracy are carried out between the traditional modeling method of building the tracked vehicle as a multi-body model and the new modeling method. In full consideration of the particMar structure design of the pilot miner, the special characteristics of the seafioor soil and the hydrodynamic force of near-seafloor currnt, the dynamic simulation analysis of the miner is performed and discussed, which can provide useful guidance and reference for the practical miner system in design and operation. This new method can not only realize the rapid dynamic simulation analysis of the miner but also make possible the integration and rapid dynamic analysis of the complete integrated deep ocean mining pilot system in further researches.

A Train-Bridge Dynamic Interaction Analysis Method and Its Experimental Validation

The train-bridge dynamic interaction problem began with the development of railway technology, and requires an evaluation method for bridge design in order to ensure the safety and stability of the bridge and the running train. This problem is studied using theoretical analysis, numerical simulation, and experimental study. In the train-bridge dynamic interaction system proposed in this paper, the train vehicle model is established by the rigid-body dynamics method, the bridge model is established by the finite element method, and the wheel/rail vertical and lateral interaction are simulated by the corresponding assumption and the Kalker linear creep theory, respectively. Track irregularity, structure deformation, wind load, collision load, structural damage, foundation scouring, and earthquake action are regarded as the excitation for the system. The train-bridge dynamic interaction system is solved by inter-history iteration. A case study of the dynamic response of a CRH380BL high-speed train running through a standard-design bridge in China is discussed. The dynamic responses of the vehicle and of the bridge subsystems are obtained for speeds ranging from 200 km-b-1 to 400 km.h-1, and the vibration mechanism are analyzed.

Dynamic interaction of twin vertically overlapping lined tunnels in an elastic half space subjected to incident plane waves

The scattering of plane harmonic P and SV waves by a pair of vertically overlapping lined tunnels buried in an elastic half space is solved using a semi-analytic indirect boundary integration equation method. Then the effect of the distance between the two tunnels, the stiffness and density of the lining material, and the incident frequency on the seismic response of the tunnels is investigated. Numerical results demonstrate that the dynamic interaction between the twin tunnels cannot be ignored and the lower tunnel has a significant shielding effect on the upper tunnel for high-frequency incident waves, resulting in great decrease of the dynamic hoop stress in the upper tunnel; for the low-frequency incident waves, in contrast, the lower tunnel can lead to amplification effect on the upper tunnel. It also reveals that the frequency-spectrum characteristics of dynamic stress of the lower tunnel are significantly different from those of the upper tunnel. In addition, for incident P waves in low-frequency region, the soft lining tunnels have significant amplification effect on the surface displacement amplitude, which is slightly larger than that of the corresponding single tunnel.

Torsional Characteristics of Single Walled Carbon Nanotube with Water Interactions by Using Molecular Dynamics Simulation

The torsional characteristics of single walled carbon nanotube(SWCNT) with water interactions are studied in this work using molecular dynamics simulation method. The torsional properties of carbon nanotubes(CNTs) in a hydrodynamic environment such as water are critical for its key role in determining the lifetime and stability of CNT based nano-fluidic devices. The effect of chirality, defects and the density of water encapsulation is studied by subjecting the SWCNT to torsion. The findings show that the torsional strength of SWCNT decreases due to interaction of water molecules and presence of defects in the SWCNT. Additionally,for the case of water molecules encapsulated inside SWCNT, the torsional response depends on the density of packing of water molecules. Our findings and conclusions obtained from this paper is expected to further compliment the potential applications of CNTs as promising candidates for applications in nano-biological and nano-fluidic devices.