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.

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.

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 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%.

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.

Magnetopause properties at the dusk magnetospheric flank from global magnetohydrodynamic simulations,the kinetic Vlasov equilibrium,and in situ observations--Potential implications for SMILE

We derived the properties of the terrestrial magnetopause(MP)from two modeling approaches,one global–fluid,the other local–kinetic,and compared the results with data collected in situ by the Magnetospheric Multiscale 2(MMS2)spacecraft.We used global magnetohydrodynamic(MHD)simulations of the Earth’s magnetosphere(publicly available from the NASA-CCMC[National Aeronautics and Space Administration–Community Coordinated Modeling Center])and local Vlasov equilibrium models(based on kinetic models for tangential discontinuities)to extract spatial profiles of the plasma and field variables at the Earth’s MP.The global MHD simulations used initial solar wind conditions extracted from the OMNI database at the time epoch when the MMS2 observes the MP.The kinetic Vlasov model used asymptotic boundary conditions derived from the same in situ MMS measurements upstream or downstream of the MP.The global MHD simulations provide a three-dimensional image of the magnetosphere at the time when the MMS2 crosses the MP.The Vlasov model provides a one-dimensional local view of the MP derived from first principles of kinetic theory.The MMS2 experimental data also serve as a reference for comparing and validating the numerical simulations and modeling.We found that the MP transition layer formed in global MHD simulations was generally localized closer to the Earth(roughly by one Earth radius)from the position of the real MP observed by the MMS.We also found that the global MHD simulations overestimated the thickness of the MP transition by one order of magnitude for three analyzed variables:magnetic field,density,and tangential speed.The MP thickness derived from the local Vlasov equilibrium was consistent with observations for all three of these variables.The overestimation of density in the Vlasov equilibrium was reduced compared with the global MHD solutions.We discuss our results in the context of future SMILE(Solar wind Magnetosphere Ionosphere Link Explorer)campaigns for observing the Earth’s MP.

Balanced Fracturing and Cold-welding of Magnesium during Ball Milling Assisted by Carbon Coating:Experimental and Molecular Dynamic Simulation

The lignite-derived carbon from self-protection pyrolysis was employed to balance the fracturing and cold-welding of magnesium during ball milling.Particle size analysis indicates that the introduction of lignite-derived carbon can effectively reduce the particle size of Mg while the introduction of graphite does no help.Besides,the effect of lignite-derived carbon on crystallite size reduction of Mg is also better than graphite.A moderate cold-welding phenomenon was observed after ball-milling Mg with the lignite-derived carbon,suggesting less Mg is wasted on the milling vials and balls.Molecular dynamic simulations reveal that the balanced fracturing and cold-welding of magnesium during ball milling is mainly attributed to the special structure of the lignite-derived carbon:graphitized short-range ordered stacking function as dry lubricant and irregular shape/sharp edge function as milling aid.The preliminary findings in current study are expected to offer implications for designing efficient Mg-based hydrogen storage materials.

Refinement of Adaptive Dynamical Simulation of Quantum Mechanical Double Slit Interference Phenomenon

We applied adaptive dynamics to double slit interference phenomenon using particle model and obtained partial successful results in our previous report. The patterns qualitatively corresponded well with experiments. Several properties such as concave single slit pattern and large influence of slight displacement of the emission position were different from the experimental results. In this study we tried other slit conditions and obtained consistent patterns with experiments. We do not claim that the adaptive dynamics is the principle of quantum mechanics, but the present results support the probability of adaptive dynamics as the candidate of the basis of quantum mechanics. We discuss the advantages of the adaptive dynamical view for foundations of quantum mechanics.

Dynamic simulation analysis of molten salt reactor-coupled air-steam combined cycle power generation system

A nonlinear dynamic simulation model based on coordinated control of speed and flow rate for the molten salt reactor and combined cycle systems is proposed here to ensure the coordination and stability between the molten salt reactor and power system.This model considers the impact of thermal properties of fluid variation on accuracy and has been validated with Simulink.This study reveals the capability of the control system to compensate for anomalous situations and maintain shaft stability in the event of perturbations occurring in high-temperature molten salt tank outlet parameters.Meanwhile,the control system’s impact on the system’s dynamic characteristics under molten salt disturbance is also analyzed.The results reveal that after the disturbance occurs,the controlled system benefits from the action of the control,and the overshoot and disturbance amplitude are positively correlated,while the system power and frequency eventually return to the initial values.This simulation model provides a basis for utilizing molten salt reactors for power generation and maintaining grid stability.

Effects of Fe solid solute on grain boundaries of bi-crystal Cu: A molecular dynamics simulation

Grain boundaries(GBs)play a crucial role on the structural stability and mechanical properties of Cu and its alloys.In this work,molecular dynamics(MD)simulations are employed to study the effects of Fe solutes on the formation energy,excess volume,dislocations and melting behaviors of GBs in CuFe alloys.It is illustrated that Fe solute affects the structural stability of Cu GBs substantially,the formation energy of GBs is reduced,but the thickness and melting point of GBs are increased,that is,the structural stability of Cu GBs is significantly improved owing to the Fe solutes.A strong scaling law exists between the formation energy,excess volume,thickness and melting point of GBs.Therefore,Fe solid solute plays an important role in the characteristics of GBs in bi-crystal Cu.

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.

Simulation of Dynamic Recrystallization in 7075 Aluminum Alloy Using Cellular Automaton

The evolution of microstructure during hot deformation is key to achieving good mechanical properties in aluminum alloys.We have developed a cellular automaton(CA) based model to simulate the microstructural evolution in 7075 aluminum alloy during hot deformation.Isothermal compression tests were conducted to obtain material parameters for 7075 aluminum alloy,leading to the establishment of models for dislocation density,nucleation of recrystallized grains,and grain growth.Integrating these aspects with grain topological deformation,our CA model effectively predicts flow stress,dynamic recrystallization(DRX) volume fraction,and average grain size under diverse deformation conditions.A systematic comparison was made between electron back scattered diffraction(EBSD) maps and CA model simulated under different deformation temperatures(573 to 723 K),strain rates(0.001 to 1 s^(-1)),and strain amounts(30% to 70%).These analyses indicate that large strain,high temperature,and low strain rate facilitate dynamic recrystallization and grain refinement.The results from the CA model show good accuracy and predictive capability,with experimental error within 10%.

Assessing the Performance of a Dynamical Downscaling Simulation Driven by a Bias-Corrected CMIP6 Dataset for Asian Climate

In this study,we aim to assess dynamical downscaling simulations by utilizing a novel bias-corrected global climate model(GCM)data to drive a regional climate model(RCM)over the Asia-western North Pacific region.Three simulations were conducted with a 25-km grid spacing for the period 1980–2014.The first simulation(WRF_ERA5)was driven by the European Centre for Medium-Range Weather Forecasts Reanalysis 5(ERA5)dataset and served as the validation dataset.The original GCM dataset(MPI-ESM1-2-HR model)was used to drive the second simulation(WRF_GCM),while the third simulation(WRF_GCMbc)was driven by the bias-corrected GCM dataset.The bias-corrected GCM data has an ERA5-based mean and interannual variance and long-term trends derived from the ensemble mean of 18 CMIP6 models.Results demonstrate that the WRF_GCMbc significantly reduced the root-mean-square errors(RMSEs)of the climatological mean of downscaled variables,including temperature,precipitation,snow,wind,relative humidity,and planetary boundary layer height by 50%–90%compared to the WRF_GCM.Similarly,the RMSEs of interannual-tointerdecadal variances of downscaled variables were reduced by 30%–60%.Furthermore,the WRF_GCMbc better captured the annual cycle of the monsoon circulation and intraseasonal and day-to-day variabilities.The leading empirical orthogonal function(EOF)shows a monopole precipitation mode in the WRF_GCM.In contrast,the WRF_GCMbc successfully reproduced the observed tri-pole mode of summer precipitation over eastern China.This improvement could be attributed to a better-simulated location of the western North Pacific subtropical high in the WRF_GCMbc after GCM bias correction.

Three‑dimensional numerical simulation of dynamic strength and failure mode of a rock mass with cross joints

To study the dynamic mechanical properties and failure characteristics of intersecting jointed rock masses with different joint distributions under confining pressure,considering the cross angleαand joint persistence ratioη,a numerical model of the biaxial Hopkinson bar test system was established using the finite element method–discrete-element model coupling method.The validity of the model was verified by comparing and analyzing it in conjunction with laboratory test results.Dynamics-static combined impact tests were conducted on specimens under various conditions to investigate the strength characteristics and patterns of crack initiation and expansion.The study revealed the predominant factors influencing intersecting joints with different angles and penetrations under impact loading.The results show that the peak stress of the specimens decreases first and then increases with the increase of the cross angle.Whenα<60°,regardless of the value ofη,the dynamic stress of the specimens is controlled by the main joint.Whenα≥60°,the peak stress borne by the specimens decreases with increasingη.Whenα<60°,the initiation and propagation of cracks in the cross-jointed specimens are mainly controlled by the main joint,and the final failure surface of the specimens is composed of the main joint and wing cracks.Whenα≥60°orη≥0.67,the secondary joint guides the expansion of the wing cracks,and multiple failure surfaces composed of main and secondary joints,wing cracks,and co-planar cracks are formed.Increasing lateral confinement significantly increases the dynamic peak stress able to be borne by the specimens.Under triaxial conditions,the degree of failure of the intersecting jointed specimens is much lower than that under uniaxial and biaxial conditions.

Pickering emulsion transport in skeletal muscle tissue:A dissipative particle dynamics simulation approach

Lymph node targeting is a commonly used strategy for particulate vaccines,particularly for Pickering emulsions.However,extensive research on the internal delivery mechanisms of these emulsions,especially the complex intercellular interactions of deformable Pickering emulsions,has been surprisingly sparse.This gap in knowledge holds significant potential for enhancing vaccine efficacy.This study aims to address this by summarizing the process of lymph-node-targeting transport and introducing a dissipative particle dynamics simulation method to evaluate the dynamic processes within cell tissue.The transport of Pickering emulsions in skeletal muscle tissue is specifically investigated as a case study.Various factors impacting the transport process are explored,including local cellular tissue environmental factors and the properties of the Pickering emulsion itself.The simulation results primarily demonstrate that an increase in radial repulsive interaction between emulsion particles can decrease the transport efficiency.Additionally,larger intercellular gaps also diminish the transport efficiency of emulsion droplet particles due to the increased motion complexity within the intricate transport space compared to a single channel.This study sheds light on the nuanced interplay between engineered and biological systems influencing the transport dynamics of Pickering emulsions.Such insights hold valuable potential for optimizing transport processes in practical biomedical applications such as drug delivery.Importantly,the desired transport efficiency varies depending on the specific application.For instance,while a more rapid transport might be crucial for lymph-node-targeted drug delivery,certain applications requiring a slower release of active components could benefit from the reduced transport efficiency observed with increased particle repulsion or larger intercellular gaps.

Probing the electric double layer structure at nitrogen-doped graphite electrodes by constant-potential molecular dynamics simulations

Electric double layer(EDL)is a critical topic in electrochemistry and largely determines the working performance of lithium batteries.However,atomic insights into the EDL structures on heteroatom-modified graphite anodes and EDL evolution with electrode potential are very lacking.Herein,a constant-potential molecular dynamics(CPMD)method is proposed to probe the EDL structure under working conditions,taking N-doped graphite electrodes and carbonate electrolytes as an example.An interface model was developed,incorporating the electrode potential and atom electronegativities.As a result,an insightful atomic scenario for the EDL structure under varied electrode potentials has been established,which unveils the important role of doping sites in regulating both the EDL structures and the following electrochemical reactions at the atomic level.Specifically,the negatively charged N atoms repel the anions and adsorb Li~+at high and low potentials,respectively.Such preferential adsorption suggests that Ndoped graphite can promote Li~+desolvation and regulate the location of Li~+deposition.This CPMD method not only unveils the mysterious function of N-doping from the viewpoint of EDL at the atomic level but also applies to probe the interfacial structure on other complicated electrodes.

Coupled Numerical Simulation of Electromagnetic and Flow Fields in a Magnetohydrodynamic Induction Pump

Magnetohydrodynamic(MHD)induction pumps are contactless pumps able to withstand harsh environments.The rate of fluid flow through the pump directly affects the efficiency and stability of the device.To explore the influence of induction pump settings on the related delivery speed,in this study,a numerical model for coupled electromagnetic and flow field effects is introduced and used to simulate liquid metal lithium flow in the induction pump.The effects of current intensity,frequency,coil turns and coil winding size on the velocity of the working fluid are analyzed.It is shown that the first three parameters have a significant impact,while changes in the coil turns have a negligible influence.The maximum increase in working fluid velocity within the pump for the parameter combination investigated in this paper is approximately 618%.As the frequency is increased from 20 to 60 Hz,the maximum increase in the mean flow rate of the working fluid is approximately 241%.These research findings are intended to support the design and optimization of these devices.

Dynamic simulation insights into friction weakening effect on rapid long-runout landslides:A case study of the Yigong landslide in the Tibetan Plateau,China

This study proposed a novel friction law dependent on velocity,displacement and normal stress for kinematic analysis of runout process of rapid landslides.The well-known Yigong landslide occurring in the Tibetan Plateau of China was employed as the case,and the derived dynamic friction formula was included into the numerical simulation based on Particle Flow Code.Results showed that the friction decreased quickly from 0.64(the peak)to 0.1(the stead value)during the 5s-period after the sliding initiation,which explained the behavior of rapid movement of the landslide.The monitored balls set at different sections of the mass showed similar variation characteritics regarding the velocity,namely evident increase at the initial phase of the movement,followed by a fluctuation phase and then a stopping one.The peak velocity was more than 100 m/s and most particles had low velocities at 300s after the landslide initiation.The spreading distance of the landslide was calculated at the two-dimension(profile)and three-dimension scale,respectively.Compared with the simulation result without considering friction weakening effect,our results indicated a max distance of about 10 km from the initial unstable position,which fit better with the actual situation.