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.

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.

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 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.

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.

基于FDS的风扇舱双油池火温度变化特征

航空发动机燃油泄漏形成的油池火威胁发动机运行和飞机安全,为描述风扇舱内油池火复杂的物理传播过程,开展双油池火温度变化特征的研究。首先,基于火灾动力学模拟软件(FDS)建立CFM56-7B发动机风扇舱物理计算模型;然后,比较Trent 800发动机风扇舱单油池火温度计算值与试验值,验证网格独立性;最后,借助探测器和切片分析舱内双油池火的发展过程和温度变化特征。结果表明:双油池火温度在舱内环向上经历增加和振荡准稳态2个变化阶段,其变化幅度与探测器和油池的间距相关;油池火向左偏斜现象导致左半边温度较高;火焰在轴向上经历火羽流上浮、火焰开始融合、融合扩大和完全融合等阶段。

基于FDS的管廊电缆火灾动态风险评估研究

为解决管廊或管沟内的电缆敷设密度较大,发生火灾极易形成电力系统的连锁事故等问题,采用FDS仿真软件,综合考虑传感器、喷淋系统、通风系统和防火门等安全屏障不同响应情况构建管廊电缆火灾动态风险评估模型,并应用Arrhenius公式将数值仿真结果指标映射为电缆火灾风险值,进而绘制时变的电缆火灾风险曲线,探究火灾情景下管廊电缆风险动态评估及应急决策优化方案。研究结果表明:喷淋系统是管廊电缆火灾风险的最关键影响因素,喷淋系统的安装位置以及动作状态在很大程度上影响管廊电缆火灾风险。研究结果可为地下管廊电缆线路典型事故的预防、处理和恢复提供应用价值。

基于FDS的甲醇罐区池火灾事故后果模拟研究

大容量的甲醇罐区在化工生产项目中往往以危险化学品重大危险源的形式存在,是防灭火的重点目标。为了有效选取最佳灭火位置、科学应急处置,通过池火灾模型分析与计算,确定在常年风向一定时,无风、平均风速、中等风速和最大风速四种情况下甲醇储罐区池火灾热辐射强度和范围。文章以徐州某化工厂甲醇罐区为例,利用FDS软件构建火灾模型,分析不同热辐射强度对周围设施的破坏情况,完成热辐射演化三维仿真效果,为最佳灭火位置设置提供建议。

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.

The Effect of Key Nodes on theMalware Dynamics in the Industrial Control Network

As industrialization and informatization becomemore deeply intertwined,industrial control networks have entered an era of intelligence.The connection between industrial control networks and the external internet is becoming increasingly close,which leads to frequent security accidents.This paper proposes a model for the industrial control network.It includes a malware containment strategy that integrates intrusion detection,quarantine,and monitoring.Basedonthismodel,the role of keynodes in the spreadofmalware is studied,a comparisonexperiment is conducted to validate the impact of the containment strategy.In addition,the dynamic behavior of the model is analyzed,the basic reproduction number is computed,and the disease-free and endemic equilibrium of the model is also obtained by the basic reproduction number.Moreover,through simulation experiments,the effectiveness of the containment strategy is validated,the influence of the relevant parameters is analyzed,and the containment strategy is optimized.In otherwords,selective immunity to key nodes can effectively suppress the spread ofmalware andmaintain the stability of industrial control systems.The earlier the immunization of key nodes,the better.Once the time exceeds the threshold,immunizing key nodes is almost ineffective.The analysis provides a better way to contain the malware in the industrial control network.

Electron characteristics and dynamics in sub-millimeter pulsed atmospheric dielectric barrier discharge

The discharge characteristics and mechanism of sub-millimeter pulsed dielectric barrier discharge in atmosphericpressure helium are investigated experimentally and theoretically, demonstrating that when the discharge gap distance is reduced from 1.00 mm to 0.20 mm, the discharge ignition time is reduced to approximately 40 ns and discharge intensity is enhanced in terms of the discharge optical emission intensity and density of the plasma species,(energetic electrons with energy above 8.40 e V). The simulated results show that as the discharge gap distance is further reduced to 0.10 mm,the number of energetic electrons decreases, which is attributable to the contraction of plasma bulk regime and reduction of electron density in the discharge bulk. Conversely, the proportion of energetic electrons to the total electrons in the discharge monotonically increases as the discharge gap distance is reduced from 1.00 mm to 0.10 mm. It is proposed that a gap distance of 0.12 mm is optimal to achieve a high concentration and proportion of energetic electrons in sub-millimeter pulsed atmosphere dielectric barrier discharge.

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.

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.

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.

A Unique Modelling Strategy to Dynamically Simulate the Performance of a Lobe Pump for Industrial Applications

The performance of a newly designed tri-lobe industrial lobe pump of high capacity is simulated by using commercial CFD solver Ansys Fluent. A combination of user-defined-functions and meshing strategies is employed to capture the rotation of the lobes. The numerical model is validated by comparing the simulated results with the literature values. The processes of suction, displacement, compression and exhaust are accurately captured in the transient simulation. The fluid pressure value remains in the range of inlet pressure value till the processes of suction and displacement are over. The instantaneous process of compression is accurately captured in the simulation. The movement of a particular working chamber is traced along the gradual degree of lobe’s rotation. At five different degrees of lobe’s rotation, pressure contour plots are reported which clearly shows the pressure values inside the working chamber. Each pressure value inside the working chamber conforms to the particular process in which the working chamber is operating. Finally, the power requirement at the shaft of rotation is estimated from the simulated values. The estimated value of power requirement is 3.61 BHP FHP whereas the same calculated theoretically is 3 BHP FHP. The discrepancy is attributed to the assumption of symmetry of blower along the thickness.

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 approach for simulating the air brake system of long freight trains based on fluid dynamics

Air brake systems are critical equipment for railway trains, which affects the running safety of the trains significantly. To study air braking characteristics of long freight trains, an approach for simulating air brake systems based on fuid dynamics theory was proposed. The structures and working mechanisms of locomotive and wagon air brakes are introduced, and mathematical models of the pipes, brake valves, reservoirs or chambers, cylinders, etc., are presented.Besides, the dynamic motions of parts in the main valve are considered. The simulation model of the whole air brake system is then formulated, and the solving method based on the finite-difference method is used. New efficient pipe boundary conditions without iterations are developed for brake pipes and branch pipes, which can achieve higher computational efficiency. The proposed approach for simulating the air brake system is validated by comparing with published measured data. Simulation results of different train formations indicate that models that consider the dynamic behavior of brake pipes are recommended for predicting the characteristics of long trains under service braking conditions.

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.

A simplified approach to modelling blasts in computational fluid dynamics (CFD)

This paper presents a time-efficient numerical approach to modelling high explosive(HE)blastwave propagation using Computational Fluid Dynamics(CFD).One of the main issues of using conventional CFD modelling in high explosive simulations is the ability to accurately define the initial blastwave properties that arise from the ignition and consequent explosion.Specialised codes often employ Jones-Wilkins-Lee(JWL)or similar equation of state(EOS)to simulate blasts.However,most available CFD codes are limited in terms of EOS modelling.They are restrictive to the Ideal Gas Law(IGL)for compressible flows,which is generally unsuitable for blast simulations.To this end,this paper presents a numerical approach to simulate blastwave propagation for any generic CFD code using the IGL EOS.A new method known as the Input Cavity Method(ICM)is defined where input conditions of the high explosives are given in the form of pressure,velocity and temperature time-history curves.These time history curves are input at a certain distance from the centre of the charge.It is shown that the ICM numerical method can accurately predict over-pressure and impulse time history at measured locations for the incident,reflective and complex multiple reflection scenarios with high numerical accuracy compared to experimental measurements.The ICM is compared to the Pressure Bubble Method(PBM),a common approach to replicating initial conditions for a high explosive in Finite Volume modelling.It is shown that the ICM outperforms the PBM on multiple fronts,such as peak values and overall overpressure curve shape.Finally,the paper also presents the importance of choosing an appropriate solver between the Pressure Based Solver(PBS)and Density-Based Solver(DBS)and provides the advantages and disadvantages of either choice.In general,it is shown that the PBS can resolve and capture the interactions of blastwaves to a higher degree of resolution than the DBS.This is achieved at a much higher computational cost,showing that the DBS is much preferred for quick turnarounds.