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.

EVOLUTION AND INTERACTION OFδ-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.

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.

Elimination, Kinetics and Thermodynamics of Fe(II) Ions by Adsorption in Static and Dynamic Conditions on Activated Carbons in Aqueous Media

This work investigated the removal, kinetics and thermodynamics of iron(II) ions (Fe(II)) by adsorption in static and dynamic conditions in aqueous media on activated carbons (AC-i30min, AC-i1h, and AC-i24h), prepared from palm nut shells collected in the city of Franceville to Gabon, using potassium hydroxide (KOH) as the activating agent. Results on the elimination of Fe(II) in static and dynamic adsorption on prepared activated carbons (ACs) showed that the AC-i24h adsorbent has the best Fe(II) adsorption capacities at saturation (Qsat). The Qsat obtained on AC-i24h in static and dynamic conditions (17.87 and 10.38 mg/g, respectively) were higher than those of AC-i30min (13.89 and 5.54 mg/g respectively) and AC-i1h (14.92 and 8.64 mg/g respectively). Moreover, the static adsorption was more effective in the removal of Fe(II) ions in aqueous media in our experimental conditions. The percentage removal (%E) of Fe(II) obtained on prepared activated carbons in static conditions was better than those obtained in dynamic conditions, especially on AC-i24h, where the %E was 89.27% in static and 61.56% in dynamic. In kinetics, results showed that the pseudo-second-order kinetic model best described the adsorption mechanisms of Fe(II) on prepared activated carbons in static adsorption, with mainly of chemisorption on the solid surfaces. However, in dynamic conditions, the pseudo-first-order kinetic model was more suitable. In addition to the weak interactions between Fe(II) and the activated carbon surfaces, strong interactions (chemisorption) were also observed. Also, thermodynamic data obtained on AC-i24h in static adsorption indicated that the adsorption of Fe(II) was spontaneous and increased with temperature (ΔG˚ H˚ = 503.54 KJ/mol).

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.

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.

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.

Dynamic characteristics of coal specimens with varying static preloading levels under low-frequency disturbance load

The mechanical properties of residual coal pillars under the influence of upward mining disturbances significantly affect the safety of residual mining activities on working faces.This study conducted low-frequency disturbance dynamic uniaxial compression tests on coal specimens using a self-developed dynamic-static load coupling electro-hydraulic servo system,and studied the strength evolutions,surface deformations,acoustic emission(AE)characteristic parameters,and the failure modes of coal specimens with different static preloading levels were studied.The disturbance damage is positively correlated with the coal specimen static preload level.Specifically,the cumulative AE count rates of the initial accelerated damage stage for the coal specimens with static preloading level of 60%and 70%of the uniaxial compressive strength(UCS)were 2.66 and 3.19 times that of the 50%UCS specimens,respectively.Macroscopically,this behaviour manifested as a decrease in the compressive strength,and the mean strengths of the disturbance-damaged coal specimens with 60%and 70%of UCS static preloading decreased by 8.53%and 9.32%,respectively,compared to those of the specimens under pure static loading.The crack sources,such as the primary fissures,strongly control the dynamic response of the coal specimen.The difference between the dynamic responses of the coal specimens and that of dense rocks is significant.

Exploring the hygroscopic behavior of highly energetic oxidizer ammonium dinitramide(ADN)at different temperatures and humidities using an innovative hygroscopic modeling

Ammonium dinitramide(ADN)is a new type of green energetic oxidizer with excellent energy density and low pollution combustion characteristics.However,the strong hygroscopicity has a significant impact on its practical application.To assist in the research on moisture-proof modification of ADN materials,an innovative hygroscopic modeling approach was proposed to evaluate the hygroscopicity of ADN at various temperatures and humidities.By investigating the diffusion coefficient of water molecules in molecular dynamics processes,a visual insight into the hygroscopic process of ADN was gained.Furthermore,analyzing the non-covalent interactions between ADN and water molecules,the hygroscopicity of ADN could be evaluated qualitatively and quantitatively.The energy analysis revealed that electrostatic forces play a dominant role in the process of water adsorption by ADN,whereas van der Waals forces impede it.As a whole,the simulation results show that ADN presents the following hygroscopic law:At temperatures ranging from 273 K to 373 K and relative humidity(RH)from 10%to 100%,the hygroscopicity of ADN generally shows an increasing trend with the rise in temperature and humidity based on the results of three simulations.According to the non-hygroscopic point(298 K,52%RH)of ADN obtained by experiment in the literature,a non-hygroscopic range of temperature and humidity for ADN can be depicted when the simulation results in relative hygroscopicity is less than or equal to 17%.This study can provide effective strategies for screening anti-hygroscopic modified materials of ADN.

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.

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.