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.

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.

Design,Development and Testing of the JTech Bolt for Use in Static,Quasi-Static and Dynamic Domains

Designing a rock reinforcement element requires knowledge of:geomechanical behaviour,interaction of the reinforcement element with rock mass and the element’s mechanistic response in static and dynamic environments.Using this knowledge the JTech bolt was developed and subjected to a thorough program to test,gather data and validate the bolt performance in varying domains.By conducting FE(finite element)modeling,the simulation reviews the JTech bolt design evaluating the effects of threadbar geometric variation,threadbar and nut engagement results under high stress,coating friction response and effects of thread tolerance extremes on the failure mode.These results determine safety factors,tolerances and quality management criteria.Once manufactured,in-situ system testing,laboratory and underground short encapsulation testing,resin mixing testing,double shear testing and dynamic testing at varying velocity and mass,determine the system’s capacity and effectiveness in static,quasi-static and dynamic mining environments.In this paper,the process and results are described.

Mechanical behavior and failure mechanisms of rock bolts subjected to static-dynamic loads

This study explores the effects of dynamic and static loading on rock bolt performance a key factor in maintaining the structural safety of coal mine roadways susceptible to coal bursts.Employing a housemade load frame to simulate various failure scenarios,pretension-impact-pull tests on rock bolts were conducted to scrutinize their dynamic responses under varied static load conditions and their failure traits under combined loads.The experimental results denote that with increased impact energy,maximum and average impact loads on rock bolts escalate significantly under pretension,initiating plastic deformation beyond a certain threshold.Despite minor reductions in the yield load due to impactinduced damage,pretension aids in constraining post-impact deformation rate and fluctuation degree of rock bolts.Moreover,impact-induced plastic deformation causes internal microstructure dislocation,fortifying the stiffness of the rock bolt support system.The magnitude of this fortification is directly related to the plastic deformation induced by the impact.These findings provide crucial guidance for designing rock bolt support in coal mine roadway excavation,emphasizing the necessity to consider both static and dynamic loads for improved safety and efficiency.

Energy mechanism of bolt supporting effect to fissured rock under static and dynamic loads in deep coal mines

The stability control of fissured rock is difficult,especially under static and dynamic loads in deep coal mines.In this paper,the dynamic mechanical properties,strain rate evolution and energy dissipation of fissured and anchored rocks were respectively obtained by SHPB tests.It was found that bolt can provide supporting efficiency-improving effect for fissured rock against dynamic disturbance,and this effect increased quadratically with decrease in anchoring angles.Then,the energy dissipation mechanism of anchored rock was obtained by slipping model.Furthermore,bolt energy-absorbing mechanism by instantaneous tensile-shear deformation was expressed based on material mechanics,which was the larger the anchoring angle,the smaller the energy absorption,and the less the contribution to supporting efficiency improvement.On this basis,the functional relationship between energy dissipation of anchored rock and energy absorption of bolt was established.Taking the coal-gangue separation system of Longgu coal mine as an example,the optimal anchoring angle can be determined as 57.5°–67.5°.Field monitoring showed fissured rock with the optimal anchoring angle,can not only effectively control the deformation,but also fully exert the energy-absorbing and efficiency-improving effect of bolt itself.This study provides guidance to the stability control and supporting design for deep engineering under the same or similar conditions.

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.

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.

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.

Design and Performance Analysis of HMDV Dynamic Inertial Suspension Based on Active Disturbance Rejection Control

This paper addresses the impact of vertical vibration negative effects,unbalanced radial forces generated by the static eccentricity of the hub motor,and road excitation on the suspension performance of Hub Motor Driven Vehicle(HMDV).A dynamic inertial suspension based on Active Disturbance Rejection Control(ADRC)is proposed,combining the vertical dynamic characteristics of dynamic inertial suspension with the features of ADRC,which distinguishes between internal and external disturbances and arranges the transition process.Firstly,a simulation model of the static eccentricity of the hub motor is established to simulate the unbalanced radial electromagnetic force generated under static eccentricity.A quarter-vehicle model of an HMDV with a controllable dynamic inertial suspension is then constructed.Subsequently,the passive suspension model is studied under different grades of road excitation,and the impact mechanism of suspension performance at speeds of 0–20 m/s is analyzed.Next,the three main components within the ADRC controller are designed for the second-order controlled system,and optimization algorithms are used to optimize its internal parameters.Finally,the performance of the traditional passive suspension,the PID-based controllable dynamic inertial suspension,and the ADRC-based controllable dynamic inertial suspension are analyzed under different road inputs.Simulation results show that,under sinusoidal road input,the ADRC-based controllable dynamic inertial suspension exhibits a 52.3%reduction in the low-frequency resonance peak in the vehicle body acceleration gain diagram compared to the traditional passive suspension,with significant performance optimization in the high-frequency range.Under random road input,the ADRC-based controllable dynamic inertial suspension achieves a 29.53%reduction in the root mean square value of vehicle body acceleration and a 14.87%reduction in dynamic tire load.This indicates that the designed controllable dynamic inertial suspension possesses excellent vibration isolation performance.

Cholesterol-induced deformation of the gramicidin A channel inhibiting potassium ion binding and transport

Gramicidin A(gA)is a kind of antibiotic peptide produced by bacillus brevis and it can dimerize across lipid bilayers to form a monovalent cation channel.In this work,we investigate the impact of cholesterol in the lipid bilayer on the binding of potassium ions with the gA channel and the transport of the ions across the channel.The results indicate that cholesterol can significantly influence the conformational stability of the gA channel and cause the channel deformation which inhibits the potassium ion binding with the channel and transport across the channel.The work provides some molecular insights into understanding of influence of lipids on the activity of gA channel in both model membranes and plasma membranes of intact cells.

Inhibitory effect of procyanidin B2 and tannin acid on cholesterol esterase and their synergistic effect with orlistat

This study was aimed to analyze the effect of procyanidin B2(PC)and tannin acid(TA)on the activities of cholesterol esterase(CEase)and the inhibitory mechanisms of enzymatic activity.The interaction mechanisms were investigated by enzymatic kinetics,multi-spectroscopy methods,thermodynamics analysis,molecular docking,and dynamic simulations.PC and TA could bind with CEase and inhibit the activity of enzyme in a mixed-competitive manner and non-competitive manner,which was verified by molecular docking simulations and dynamics simulations.Also,PC and TA showed the synergistic inhibition with orlistat.Fluorescence,UVvis and the thermodynamic analysis revealed that the complexes were formed from CEase and inhibitors by noncovalent interaction.As revealed by the circular dichroism results,both PC and TA decreased enzymatic activities by altering the conformations of CEase.The inhibition of PC and TA on CEase might be one mechanism for its cholesterol-lowering effect.

Subpicosecond laser ablation behavior of a magnesium target and crater evolution:Molecular dynamics study and experimental validation

The micro-ablation processes and morphological evolution of ablative craters on single-crystal magnesium under subpicosecond laser irradiation are investigated using molecular dynamics(MD) simulations and experiments.The simulation results exhibit that the main failure mode of single-crystal Mg film irradiated by a low fluence and long pulse width laser is the ejection of surface atoms,which has laser-induced high stress.However,under high fluence and short pulse width laser irradiation,the main damage mechanism is nucleation fracture caused by stress wave reflection and superposition at the bottom of the film.In addition,Mg[0001] has higher pressure sensitivity and is more prone to ablation than Mg[0001].The evolution equation of crater depth is established using multi-pulse laser ablation simulation and verified by experiments.The results show that,under multiple pulsed laser irradiation,not only does the crater depth increase linearly with the pulse number,but also the quadratic term and constant term of the fitted crater profile curve increase linearly.

Aero-Hydro-Elastic-Servo Modeling and Dynamic Response Analysis of A Monopile Offshore Wind Turbine Under Different Operating Scenarios

This paper constructs a coupled aero-hydro-elastic-servo simulation framework for a monopile offshore wind turbine(OWT).In this framework,a detailed multi-body dynamics model of the monopile OWT including the gearbox,blades,tower and other components(nacelle,hub,bedplate,etc.)has been explicitly established.The effects of pile−soil interaction,controller and operational conditions on the turbine dynamic responses are studied systematically in time domain and frequency domain.The results show that(1)a comprehensive drivetrain model has the capability to provide a more precise representation of the complex dynamic characteristics exhibited by drivetrain components,which can be used as the basis for further study on the dynamic characteristics of the drivetrain.(2)The pile−soil interaction can influence the wind turbine dynamic responses,particularly under the parked condition.(3)The effect of the pile−soil interaction on tower responses is more significant than that on blade responses.(4)The use of the controller can substantially affect the rotor characteristics,which in turn influences the turbine dynamic responses.(5)The tower and blade displacements under the operational condition are much larger than those under the parked condition.The model and methodology presented in this study demonstrate potential for examining complex dynamic behaviors of the monopile OWTs.To ensure accuracy and precision,it is imperative to construct a detailed model of the wind turbine system,while also taking into account simulation efficiency.

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.

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.

Parameter calibration of the tensile-shear interactive damage constitutive model for sandstone failure

The tensile-shear interactive damage(TSID)model is a novel and powerful constitutive model for rock-like materials.This study proposes a methodology to calibrate the TSID model parameters to simulate sandstone.The basic parameters of sandstone are determined through a series of static and dynamic tests,including uniaxial compression,Brazilian disc,triaxial compression under varying confining pressures,hydrostatic compression,and dynamic compression and tensile tests with a split Hopkinson pressure bar.Based on the sandstone test results from this study and previous research,a step-by-step procedure for parameter calibration is outlined,which accounts for the categories of the strength surface,equation of state(EOS),strain rate effect,and damage.The calibrated parameters are verified through numerical tests that correspond to the experimental loading conditions.Consistency between numerical results and experimental data indicates the precision and reliability of the calibrated parameters.The methodology presented in this study is scientifically sound,straightforward,and essential for improving the TSID model.Furthermore,it has the potential to contribute to other rock constitutive models,particularly new user-defined models.

Influence of railway wheel tread damage on wheel-rail impact loads and the durability of wheelsets

Dynamic wheel-rail contact forces induced by a severe form of wheel tread damage have been measured by a wheel impact load detector during full-scale field tests at different vehicle speeds.Based on laser scanning,the measured three-dimensional damage geometry is employed in simulations of dynamic vehicle-track interaction to calibrate and verify a simulation model.The relation between the magnitude of the impact load and various operational parameters,such as vehicle speed,lateral position of wheel-rail contact,track stiffness and position of impact within a sleeper bay,is investigated.The calibrated model is later employed in simulations featuring other forms of tread damage;their effects on impact load and subsequent fatigue impact on bearings,wheel webs and subsurface initiated rolling contact fatigue of the wheel tread are assessed.The results quantify the effects of wheel tread defects and are valuable in a shift towards condition-based maintenance of running gear,and for general assessment of the severity of different types of railway wheel tread damage.

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.

On Static English and Dynamic Chinese through Tess of the D'urbervilles and its Two Versions in Chinese

Based on Tess of the D'urbervilles and its two versions in Chinese, the static feature of English is clarifi ed from two aspects: preponderance of nouns and feeble verbs while the dynamic feature of Chinese is refl ected by the frequent and fl exible application of verbs and verbal reduplication. The realistic value of this contrastive analysis is that it can point out the key points and diffi culties in learning English which is helpful for FL teaching, translation and lexicography.