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.

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.

An efficient method for train-track-substructure dynamic interaction analysis by implicit-explicit integration and multi-time-step solution

In this work,a method is put forward to obtain the dynamic solution efficiently and accurately for a large-scale train-track-substructure(TTS)system.It is called implicit-explicit integration and multi-time-step solution method(abbreviated as mI-nE-MTS method).The TTS system is divided into train-track subsystem and substruc-ture subsystem.Considering that the root cause of low effi-ciency of obtaining TTS solution lies in solving the alge-braic equation of the substructures,the high-efficient Zhai method,an explicit integration scheme,can be introduced to avoid matrix inversion process.The train-track system is solved by implicitly Park method.Moreover,it is known that the requirement of time step size differs for different sub-systems,integration methods and structural frequency response characteristics.A multi-time-step solution is pro-posed,in which time step size for the train-track subsystem and the substructure subsystem can be arbitrarily chosen once satisfying stability and precision demand,namely the time spent for m implicit integral steps is equal to n explicit integral steps,i.e.,mI=nE as mentioned above.The numeri-cal examples show the accuracy,efficiency,and engineering practicality of the proposed method.

Influence of Soil-Structure Interaction Models on the Dynamic Responses of An Offshore Wind Turbine Under Environmental Loads

Offshore wind turbines(OWTs) suffer wind, wave and earthquake loads. The investigation of OWTs' dynamic response under environmental loads is essential for structural safety assessment. The soil-structure interaction(SSI)significantly affects the responses of OWT under environmental loads. However, there is few systematic research about the difference in the dynamic response of different SSI models under environmental loads. In order to solve the problem, the OWT is modeled by shell element, and several SSI models are built. The wind, wave and earthquake loads are taken into account. Moreover, the dynamic response, fatigue and buckling analysis are performed by ANSYS. The results indicate that SSI cannot be ignored in the dynamic response of the OWT under wind and wave loads. The SSI can decrease the displacement response of the OWT by 19% under wind and wave loads and reduce the fatigue damage of the pile. Multi-layer SSI can strongly influence the OWT's dynamic response under wind and wave loads or earthquake-only load. The vertical earthquake load increases the dynamic response in three directions.Besides, in order to simulate real environment, multi-layer SSI, soil damping and vertical SSI must be considered to evaluate the displacement response of the OWT under wind, wave and earthquake loads. The earthquake and gravity loads can cause more obvious response of the OWT than that of only wind and wave loads. The top and bottom of the tower are prone to occur buckling.

Modelling dynamic pantograph loads with combined numerical analysis

Appropriate interaction between pantograph and catenary is imperative for smooth operation of electric trains.Changing heights of overhead lines to accommodate level crossings,overbridges,and tunnels pose significant challenges in maintaining consistent current collection performance as the pantograph aerodynamic profile,and thus aerodynamic load changes significantly with operational height.This research aims to analyse the global flow characteristics and aerodynamic forces acting on individual components of an HSX pantograph operating in different configurations and orientations,such that the results can be combined with multibody simulations to obtain accurate dynamic insight into contact forces.Specifically,computational fluid dynamics simulations are used to investigate the pantograph component loads in a representative setting,such as that of the recessed cavity on a Class 800 train.From an aerodynamic perspective,this study indicates that the total drag force acting on non-fixed components of the pantograph is larger for the knuckle-leading orientation rather than the knuckle-trailing,although the difference between the two is found to reduce with increasing pantograph extension.Combining the aerodynamic loads acting on individual components with multibody tools allows for realistic dynamic insight into the pantograph behaviour.The results obtained show how considering aerodynamic forces enhance the realism of the models,leading to behaviour of the pantograph-catenary contact forces closely matching that seen in experimental tests.

Dynamic Response of A Group of Cylindrical Storage Tanks with Baffles Considering the Effect of Soil Foundation

The sloshing in a group of rigid cylindrical tanks with baffles and on soil foundation under horizontal excitation is studied analytically.The solutions for the velocity potential are derived out by the liquid subdomain method.Equivalent models with mass-spring oscillators are established to replace continuous fluid.Combined with the least square technique,Chebyshev polynomials are employed to fit horizontal,rocking and horizontal-rocking coupling impedances of soil,respectively.A lumped parameter model for impedance is presented to describe the effects of soil on tank structures.A mechanical model for the soil-foundation-tank-liquid-baffle system with small amount of calculation and high accuracy is proposed using the substructure technique.The analytical solutions are in comparison with data from reported literature and numerical codes to validate the effectiveness and correctness of the model.Detailed dynamic properties and seismic responses of the soil-tank system are given for the baffle number,size and location as well as soil parameter.

Capturing the non-equilibrium state in light–matter–free-electron interactions through ultrafast transmission electron microscopy

Ultrafast transmission electron microscope(UTEM) with the multimodality of time-resolved diffraction, imaging,and spectroscopy provides a unique platform to reveal the fundamental features associated with the interaction between free electrons and matter. In this review, we summarize the principles, instrumentation, and recent developments of the UTEM and its applications in capturing dynamic processes and non-equilibrium transient states. The combination of the transmission electron microscope with a femtosecond laser via the pump–probe method guarantees the high spatiotemporal resolution, allowing the investigation of the transient process in real, reciprocal and energy spaces. Ultrafast structural dynamics can be studied by diffraction and imaging methods, revealing the coherent acoustic phonon generation and photoinduced phase transition process. In the energy dimension, time-resolved electron energy-loss spectroscopy enables the examination of the intrinsic electronic dynamics of materials, while the photon-induced near-field electron microscopy extends the application of the UTEM to the imaging of optical near fields with high real-space resolution. It is noted that light–free-electron interactions have the ability to shape electron wave packets in both longitudinal and transverse directions, showing the potential application in the generation of attosecond electron pulses and vortex electron beams.

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.

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.

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.

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.

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.

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.