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 simulation of the flow mechanism of shear-thinning fluids in a microchannel

Shear-thinning fluids have been widely used in microfluidic systems,but their internal flow mechanism is still unclear.Therefore,in this paper,molecular dynamics simulations are used to study the laminar flow of shear-thinning fluid in a microchannel.We validated the feasibility of our simulation method by evaluating the mean square displacement and Reynolds number of the solution layers.The results show that the change rule of the fluid system's velocity profile and interaction energy can reflect the shear-thinning characteristics of the fluids.The velocity profile resembles a top-hat shape,intensifying as the fluid's power law index decreases.The interaction energy between the wall and the fluid decreases gradually with increasing velocity,and a high concentration of non-Newtonian fluid reaches a plateau sooner.Moreover,the velocity profile of the fluid is related to the molecule number density distribution and their values are inversely proportional.By analyzing the radial distribution function,we found that the hydrogen bonds between solute and water molecules weaken with the increase in velocity.This observation offers an explanation for the shear-thinning phenomenon of the non-Newtonian flow from a micro perspective.

Temperature effect on nanotwinned Ni under nanoindentation using molecular dynamic simulation

Temperature effect on atomic deformation of nanotwinned Ni (nt-Ni) under localized nanoindentation is investigated in comparison with nanocrystalline Ni (nc-Ni) through molecular simulation.The nt-Ni exhibits enhanced critical load and hardness compared to nc-Ni,where perfect,stair-rod and Shockley dislocations are activated at (111),(111) and (111) slip planes in nt-Ni compared to only SSockley dislocation nucleation at (111) and (111) slip planes of nc-Ni.The nt-Ni exhibits a less significant indentation size effect in comparison with nc-Ni due to the dislocation slips hindrance of the twin boundary.The atomic deformation associated with the indentation size effect is investigated during dislocation transmission.Different from the decreasing partial slips parallel to the indenter surface in nc-Ni with increasing temperature,the temperaturedependent atomic deformation of nt-Ni is closely related to the twin boundary:from the partial slips parallel to the twin boundary (~10 K),to increased confined layer slips and decreased twin migration(300 K–600 K),to decreased confined layer slips and increased dislocation interaction of dislocation pinning and dissociation (900 K–1200 K).Dislocation density and atomic structure types through quantitative analysis are implemented to further reveal the above-mentioned dislocation motion and atomic structure alteration.Our study is helpful for understanding the temperature-dependent plasticity of twin boundary in nanotwinned materials.

Electronic effects on radiation damage inα-iron:A molecular dynamics study

Iron(Fe)-based alloys,which have been widely used as structural materials in nuclear reactors,can significantly change their microstructure properties and macroscopic properties under high flux neutron irradiation during operation,thus,the problems associated with the safe operation of nuclear reactors have been put forward naturally.In this work,a molecular dynamics simulation approach combined with electronic effects is developed for investigating the primary radiation damage process inα-Fe.Specifically,the influence of electronic effects on the collision cascade in Fe is systematically evaluated based on two commonly used interatomic potentials for Fe.The simulation results reveal that both electronic stopping(ES)and electron-phonon coupling(EPC)can contribute to the decrease of the number of defects in the thermal spike phase.The application of ES reduces the number of residual defects after the cascade evolution,whereas EPC has a reverse effect.The introduction of electronic effects promotes the formation of the dispersive subcascade:ES significantly changes the geometry of the damaged region in the thermal spike phase,whereas EPC mainly reduces the extent of the damaged region.Furthermore,the incorporation of electronic effects effectively mitigates discrepancies in simulation outcomes when using different interatomic potentials.

Micropillar compression using discrete dislocation dynamics and machine learning

Discrete dislocation dynamics(DDD)simulations reveal the evolution of dislocation structures and the interaction of dislocations.This study investigated the compression behavior of single-crystal copper micropillars using fewshot machine learning with data provided by DDD simulations.Two types of features are considered:external features comprising specimen size and loading orientation and internal features involving dislocation source length,Schmid factor,the orientation of the most easily activated dislocations and their distance from the free boundary.The yielding stress and stress-strain curves of single-crystal copper micropillar are predicted well by incorporating both external and internal features of the sample as separate or combined inputs.It is found that the machine learning accuracy predictions for single-crystal micropillar compression can be improved by incorporating easily activated dislocation features with external features.However,the effect of easily activated dislocation on yielding is less important compared to the effects of specimen size and Schmid factor which includes information of orientation but becomes more evident in small-sized micropillars.Overall,incorporating internal features,especially the information of most easily activated dislocations,improves predictive capabilities across diverse sample sizes and orientations.

Investigation of Projectile Impact Behaviors of Graphene Aerogel Using Molecular Dynamics Simulations

Graphene aerogel(GA),as a novel solid material,has shown great potential in engineering applications due to its unique mechanical properties.In this study,the mechanical performance of GA under high-velocity projectile impacts is thoroughly investigated using full-atomic molecular dynamics(MD)simulations.The study results show that the porous structure and density are key factors determining the mechanical response of GA under impact loading.Specifically,the impact-induced penetration of the projectile leads to the collapse of the pore structure,causing stretching and subsequent rupture of covalent bonds in graphene sheets.Moreover,the effects of temperature on the mechanical performance of GA have been proven to be minimal,thereby highlighting the mechanical stability of GA over a wide range of temperatures.Finally,the energy absorption density(EAD)and energy absorption efficiency(EAE)metrics are adopted to assess the energy absorption capacity of GA during projectile penetration.The research findings of this work demonstrate the significant potential of GA for energy absorption applications.

Molecular Dynamics Simulation of Shock Response of CL-20 Co-crystals Containing Void Defects

To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force field.It is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the void.The degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro groups.The existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more significantly.Detonation has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by voids.The results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals.

Dynamic analysis of axle box bearings on the high-speed train caused by wheel-rail excitation

To explore the impact of wheel-rail excitation on the dynamic performance of axle box bearings,a dynamic model of the high-speed train including axle box bearings is developed.Subsequently,the dynamic response characteristics of the axle box bearing are examined.The investigation focuses on the acceleration characteristics of bearing vibration under excitation of track irregularities and wheel flats.In addition,experiments on both normal and faulty bearings are conducted separately,and the correctness of the model and some conclusions are verified.According to the research,track irregularity is unfavorable for bearing fault detection based on resonance demodulation.Under the same speed conditions,the acceleration peak of bearing is inversely proportional to the length of the wheel flat and directly proportional to its depth.The paper will contribute to a deeper understanding of the dynamic performance of axle box bearings.

Molecular dynamics study of primary radiation damage in TiVTa concentrated solid-solution alloy

The primary radiation damage in pure V and TiVTa concentrated solid-solution alloy(CSA)was studied using a molecular dynamics method.We have performed displacement cascade simulations to explore the generation and evolution behavior of irradiation defects.The results demonstrate that the defect accumulation and agglomeration in TiVTa CSA are significantly suppressed compared to pure V.The peak value of Frenkel pairs during cascade collisions in TiVTa CSA is much higher than that in pure V due to the lower formation energy of point defects.Meanwhile,the longer lifetime of the thermal spike relaxation and slow energy dissipation capability of TiVTa CSA can facilitate the recombination of point defects.The defect agglomeration rate in TiVTa CSA is much lower due to the lower binding energy of interstitial clusters and reduced interstitial diffusivity.Furthermore,the occurrence probability of dislocation loops in TiVTa CSA is lower than that in pure V.The reduction in primary radiation damage may enhance the radiation resistance of TiVTa CSA,and the improved radiation tolerance is primarily attributed to the relaxation stage and long-term defect evolution rather than the ballistic stage.These results can provide fundamental insights into irradiation-induced defects evolution in refractory CSAs.

Molecular Dynamics Numerical Simulation of Adsorption Characteristics and Exploitation Limits in Shale Oil Microscopic Pore Spaces

Microscopic pore structure in continental shale oil reservoirs is characterized by small pore throats and complex micro-structures.The adsorption behavior of hydrocarbons on the pore walls exhibits unique physical and chemical properties.Therefore,studying the adsorption morphology of hydrocarbon components in nanometer-sized pores and clarifying the exploitation limits of shale oil at the microscopic level are of great practical significance for the efficient development of continental shale oil.In this study,molecular dynamics simulations were employed to investigate the adsorption characteristics of various single-component shale oils in inorganic quartz fissures,and the influence of pore size and shale oil hydrocarbon composition on the adsorption properties in the pores was analyzed.The results show that different molecules have different adsorption capacities in shale oil pores,with lighter hydrocarbon components(C6H14)exhibiting stronger adsorption abilities.For the same adsorbed molecule,the adsorption amount linearly increases with the increase in pore diameter,but larger pores contribute more to shale oil adsorption.In shale pores,the thickness of the adsorption layer formed by shale oil molecules ranges from 0.4 to 0.5 nm,which is similar to the width of alkane molecules.Shale oil in the adsorbed state that is difficult to be exploited is mainly concentrated in the first adsorption layer.Among them,the volume fraction of adsorbed shale oil in 6 nm shale pores is 40.8%,while the volume fraction of shale oil that is difficult to be exploited is 16.2%.

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.

Exploring the molecular mechanism of action of curcumin for the treatment of diabetic retinopathy,using network pharmacology,molecular docking,and molecular dynamics simulation

Background:Based on network pharmacology and molecular docking,the present study investigated the mechanism of curcumin(CUR)in diabetic retinopathy treatment.Methods:Based on the DisGeNET,Swiss TargetPrediction,GeneCards,Online Mendelian Inheritance in Man,Gene Expression Omnibus,and Comparative Toxicogenomics Database,the intersection core targets of CUR and diabetic retinopathy were identified.The intersection target was imported into the STRING database to obtain the protein-protein interaction map.According to the Database for Annotation,Visualization and Integrated Discovery database,the intersected targets were enriched in Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes pathways.Then Cytoscape 3.9.1 is used to make the drug-target-disease-pathway network.The mechanism of CUR and diabetic retinopathy was further verified by molecular docking and molecular dynamics simulation.Results:There were 203 intersecting targets of CUR and diabetic retinopathy identified.1320 GO entries were enriched for GO functions,which were primarily involved in the composition of cells such as identical protein binding,protein binding,enzyme binding,etc.It was found that 175 pathways were enriched using Kyoto Encyclopedia of Genes and Genomes pathway enrichment methods,which were mainly included in the lipid and atherosclerosis,AGE-RAGE signaling pathway in diabetic complications,pathways in cancer,etc.In the molecular docking analysis,CUR was found to have a good ability to bind to the core targets of albumin,IL-1B,and IL-6.The binding of albumin to CUR was further verified by molecular dynamics simulation.Conclusion:As a result of this study,CUR may exert a role in the treatment of diabetic retinopathy through multi-target and multi-pathway regulation,which indicates a possible direction of future research.

Insight of Natural Compounds Halimane Diterpenoids against Mycobacterium tuberculosis: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach

In the purpose to design novel antituberculosis (anti-TB) drugs agents against Mycobacterium tuberculosis (Mtb), we have built a molecular library around 42 Halimane Diterpenoids isolated from natural sources. Two Mtb enzymes drug targets (Mtb Mycothiol S-transferase and Mtb Homoserine transacetylase) have been adopted. The pharmacological potential was investigated through molecular docking, molecular dynamics simulation, density functional theory (gas phase and water) and ADMET analysis. Our results indicate that (2R,5R,6S)-1,2,3,4,5,6,7,8-octahydro-5-((E)-5-hydroxy-3-methylpent-3-enyl)-1,1,5,6-tetramethylnaphtha-lene-2-ol (compound 20) has displays higher docking score with each of the selected drug targets. In addition, this molecule exhibits a satisfactory drug potential activity and a good chemical reactivity. Its improved kinetic stability in the Mtb Mycothiol S-transferase enzyme reflects its suitability as a novel inhibitor of Mtb growth. This molecule has displayed a good absorption potential. Our results also show that its passive passage of the intestinal permeability barrier is more effective than that of first-line treatments (ethambutol, isoniazid). In the same way, this anti-TB druglikeness has shown to be able to cross the blood brain barrier.

An Integrated Dynamic Model of Ocean Mining System and Fast Simulation of Its Longitudinal Reciprocating Motion

An integrated dynamic model of China＇s deep ocean mining system is developed and the fast simulation analysis of its longitudinal reciprocating motion operation processes is achieved. The seafloor tracked miner is built as a three-dimensional single-body model with six-degree-of-freedom. The track-terrain interaction is modeled by partitioning the track-terrain interface into a certain number of mesh elements with three mutually perpendicular forces, including the normal force, the longitudinal shear force and the lateral shear force, acting on the center point of each mesh element. The hydrodynamic force of the miner is considered and applied. By considering the operational safety and collection efficiency, two new mining paths for the miner on the seafloor are proposed, which can be simulated with the established single-body dynamic model of the miner. The pipeline subsystem is built as a three-dimensional multi-body discrete element model, which is divided into rigid elements linked by flexible connectors. The flexible connector without mass is represented by six spring-damper elements. The external hydrodynamic forces of the ocean current from the longitudinal and lateral directions are both considered and modeled based on the Morison formula and applied to the mass center of each corresponding discrete rigid element. The mining ship is simplified and represented by a general kinematic point, whose heave motion induced by the ocean waves and the longitudinal and lateral towing motions are considered and applied. By integrating the single-body dynamic model of the miner and the multi-body discrete element dynamic model of the pipeline, and defining the kinematic equations of the mining ship, the integrated dynamic model of the total deep ocean mining system is formed. The longitudinal reciprocating motion operation modes of the total mining system, which combine the active straight-line and turning motions of the miner and the ship, and the passive towed motions of the pipeline, are proposed and simulated with the developed 3D dynamic model. Some critical simulation results are obtained and analyzed, such as the motion trajectories of key subsystems, the velocities of the buoyancy modules and the interaction forces between subsystems, which in a way can provide important theoretical basis and useful technical reference for the practical deep ocean mining system analysis, operation and control.

DYNAMICS MODEL AND SIMULATION OF FLAT VALVE SYSTEM OF INTERNAL COMBUSTION WATER PUMP

The dynamics differential equations are constructed, and the initial conditions are also given. Simulation shows the following conclusions： The water pressure in cylinder has great instantaneous pulsation and phase step when outlet valve or inlet valve opens, but is more gently in other time; The volume efficiency is influenced by the output pressure slightly, and decreases as the working rotational speed increases; When the inherent frequency of the valves is integer multiple of the working frequency, the volume efficiency of system will decrease evidently.

Comparison of a Very-fine-resolution GCM with RCM Dynamical Downscaling in Simulating Climate in China

Regional climate simulation can generally be improved by using an RCM nested within a coarser-resolution GCM.However, whether or not it can also be improved by the direct use of a state-of-the-art GCM with very fine resolution, close to that of an RCM, and, if so, which is the better approach, are open questions. These questions are important for understanding and using these two kinds of simulation approaches, but have not yet been investigated. Accordingly, the present reported work compared simulation results over China from a very-fine-resolution GCM（VFRGCM） and from RCM dynamical downscaling. The results showed that：（1） The VFRGCM reproduces the climatologies and trends of both air temperature and precipitation, as well as inter-monthly variations of air temperature in terms of spatial pattern and amount, closer to observations than the coarse-resolution version of the GCM. This is not the case, however, for the inter-monthly variations of precipitation.（2） The VFRGCM captures the climatology, trend, and inter-monthly variation of air temperature, as well as the trend in precipitation, more reasonably than the RCM dynamical downscaling method.（3） The RCM dynamical downscaling method performs better than the VFRGCM in terms of the climatology and inter-monthly variation of precipitation. Overall,the results suggest that VFRGCMs possess great potential with regard to their application in climate simulation in the future,and the RCM dynamical downscaling method is still dominant in terms of regional precipitation simulation.

Anti-sintering behavior and combustion process of aluminum nano particles coated with PTFE:A molecular dynamics study

The characteristic of easy sintering of aluminum nanoparticle(ANP)limits its application in solid propellants.Coating ANP with fluoropolymer could effectively improve its combustion performance.To find out how the coating layer inhibits sintering and promotes complete combustion of particles from an atomic view,a comparative study has been done for bare ANP and PTFE coated ANP by using reactive molecular dynamics simulations.The sintering process is quantified by shrinkage ratio and gyration radius.Our results show that,at the same heating rate and combustion temperatures,bare ANPs are sintered together after the temperature exceeds the melting point of aluminum but the decomposition of PTFE coating layer pushes particles away and increases reaction surface area by producing small Al-F clusters.The sintering of ANPs which are heated in PTFE is alleviated compared with particles heated in oxygen,but particles still sinter together due to the lack of intimate contact between PTFE and alumina surface.The effect of temperature on the combustion of PTFE coated ANPs is also studied from 1000 to3500 K.The number density analysis shows the particles will not be sintered at any temperature.Aluminum fluoride prefers diffusing to the external space and the remained particles are mainly composed of Al,C and O.Fast ignition simulations are performed by adopting micro canonical ensemble.With the expansion of aluminum core and the melting of alumina shell,bare ANPs are sintered into a liquid particle directly.For PTFE coated ANPs,the volatilization of gaseous aluminum fluoride products continually endows particles opposite momentum.

Exploring the moderating role of financial development in environmental Kuznets curve for South Africa:fresh evidence from the novel dynamic ARDL simulations approach

The extant literature has produced mixed evidence on the relationship between finan-cial development and ecological sustainability.This work addresses this conundrum by investigating financial development’s direct and indirect consequences on ecologi-cal quality utilizing the environmental Kuznets curve(EKC)methodological approach.Our empirical analysis is based on the novel dynamic autoregressive distributed lag simulations approach for South Africa between 1960 and 2020.The results,which used five distinct financial development measures,demonstrate that financial develop-ment boosts ecological integrity and environmental sustainability over the long and short terms.In the instance of South Africa,we additionally confirm the validity of the EKC theory.More importantly,the outcomes of the indirect channels demonstrate that financial development increases energy usage’s role in causing pollution while attenuating the detrimental impacts of economic growth,trade openness,and foreign direct investment on ecological quality.Moreover,the presence of an inadequate financial system is a requirement for the basis of the pollution haven hypothesis(PHH),which we examine using trade openness and foreign direct investment variables.PHH for both of these variables disappears when financial development crosses specified thresholds.Finally,industrial value addition destroys ecological quality while tech-nological innovation enhances it.This research provides some crucial policy recom-mendations and fresh perspectives for South Africa as it develops national initiatives to support ecological sustainability and reach its net zero emissions goal.

Molecular dynamics simulations of displacement cascades in Fe-10%Cr systems

Molecular dynamics simulations of the displacement cascades in Fe 10%Cr systems are used to sinmlate the primary knocked-on atom events of the irradiation damage at temperatures 300, 600, and 750 K with primary knockedon atom energies between 1 and 15 keV. The results indicate that the vacancies produced by the cascade are all in the central region of the displacement cascade. During the cascade, all recoil Fe and Cr atoms combine with each other to form Fe Cr or Fe Fe interstitial dumbbells as well as interstitial clusters. The number and the size of interstitial clusters increase with the energy of the primary knocked-on atom and the temperature. A few large clusters consist of a large number of lee interstitials with a few Cr atoms, the rest are lee Cr clusters with small and medium sizes. The interstitial dumbbells of Fe lee and Fe-Cr are in the （111）and （110） series directions, respectively.

Molecular dynamics study on the dependence of thermal conductivity on size and strain in GaN nanofilms

The thermal conductivity of GaN nanofilm is simulated by using the molecular dynamics(MD)method to explore the influence of the nanofilm thickness and the pre-strain field under different temperatures.It is demonstrated that the thermal conductivity of GaN nanofilm increases with the increase of nanofilm thickness,while decreases with the increase of temperature.Meanwhile,the thermal conductivity of strained GaN nanofilms is weakened with increasing the tensile strain.The film thickness and environment temperature can affect the strain effect on the thermal conductivity of GaN nanofilms.In addition,the analysis of phonon properties of GaN nanofilm shows that the phonon dispersion and density of states of GaN nanofilms can be significantly modified by the film thickness and strain.The results in this work can provide the theoretical supports for regulating the thermal properties of GaN nanofilm through tailoring the geometric size and strain engineering.