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 reactive astrocytes after focal ischemia

Astrocytes are specialized and most numerous glial cell type in the central nervous system and play important roles in physiology. Astrocytes are also critically involved in many neural disorders including focal ischemic stroke, a leading cause of brain injury and human death. One of the prominent pathological features of focal ischemic stroke is reactive astrogliosis and glial scar formation associated with morphological changes and proliferation. This review paper discusses the recent advances in spatial and temporal dynamics of morphology and proliferation of reactive astrocytes after ischemic stroke based on results from experimental animal studies. As reactive astrocytes exhibit stem cell-like properties, knowledge of dynamics of reactive astrocytes and glial scar formation will provide important insiehts for astrocvte-based cell therapy in stroke.

A rate-based method for dynamic analysis and optimal design of reactive extraction: n-Hexyl acetate esterification as an example

The dynamic analysis and optimal design of reactive extraction are challenging due to high nonlinearity of model equations and tough decision of judging criteria. In this work, a dynamic rate-based method is developed on g PROMS platform to get easy access to the solutions of reactive extraction with phase splitting. Based on rigorous criteria, dynamic analysis from initial state to final equilibrium(e.g., evolution of phase composition, mass transfer rate and reaction rate) and optimal design of operating conditions(e.g., extractant dosage and feed molar ratio) are achieved. To illustrate the method, the esterification of n-hexyl acetate is taken as an example. The approach proves to be reliable in the analysis and optimization of the exemplified system, which provides instructive reference for further process design and simulation of reactive extraction.

Quantitative prediction and ranking of the shock sensitivity ofexplosives via reactive molecular dynamics simulations

A deep understanding of explosive sensitivities and their factors is important for safe and reliable applications.However,quantitative prediction of the sensitivities is difficult.Here,reactive molecular dynamics simulation models for high-speed piston impacts on explosive supercells were established.Simulations were also performed to investigate shock-induced reactions of various high-energy explosives.The fraction of reacted explosive molecules in an initial supercell changed linearly with the propagation distance of the shock-wave front.The corresponding slope could be used as a reaction rate for a specific shock-loading velocity.Reaction rates that varied with the shock-loading pressure exhibited two-stage linearities with different slopes.The two inflection points corresponded to the initial and accelerated reactions,which respectively correlated to the thresholds of shock-induced ignition and detonation.Therefore,the ignition and detonation critical pressures could be determined.The sensitivity could then be a quantitative prediction of the critical pressure.The accuracies of the quantitative shock sensitivity predictions were verified by comparing the impact and shock sensitivities of common explosives and the characteristics of anisotropic shock-induced reactions.Molecular dynamics simulations quantitatively predict and rank shock sensitivities by using only crystal structures of the explosives.Overall,this method will enable the design and safe use of explosives.

Preparation and Dynamic Tensile Behavior of C200 Green Reactive Powder Concrete

A new type of green reactive powder concrete (GRPC) with compressive strength of 200 MPa is prepared by utilizing composite mineral admixtures, natural fine aggregates, and short and fine steel fibers. The quasi-static mechanical properties (mechanical strength, toughness, fracture energy and interfacial bonding strength) of GRPC specimens, cured in three different types of regimes, are investigated. The experimental results show that the mechanical properties of the C200 GRPC made with the powder binders that is composed of 40% of Portland cement, 25% of ultra fine slag, 25% of ultra fine fly ash and 10% of silica fume are better than the others'. The corresponding compressive strength, flexural strength and fracture energy are more than 200 MPa, and 30 000 J/ m2 respectively. The dynamic tensile behavior of the C200 GRPC is also investigated through the split Hopkinson pressure bar (SHPB) according to the spalling phenomenon. The dynamic testing results demonstrate that strain rate has an important effect on the dynamic tensile behavior of GRPC. With the increase of strain rate, its peak stress and relevant strain increase. The GRPC exhibits an excellent strain ratio stiffening effect under the dynamic tensile load with high strain ratio, resulting in a significant change of the fracture pattern.

Hugoniot curve calculation of nitromethane decomposition mixtures:A reactive force field molecular dynamics approach

We investigate the Hugoniot curve, shock-particle velocity relations, and Chapman-Jouguet conditions of the hot dense system through molecular dynamics （MD） simulations. The detailed pathways from crystal nitromethane to reacted state by shock compression are simulated. The phase transition of N2 and CO mixture is found at about 10 GPa, and the main reason is that the dissociation of the C-O bond and the formation of C-C bond start at 10.0-11.0 GPa. The unreacted state simulations of nitromethane are consistent with shock Hugoniot data. The complete pathway from unreacted to reacted state is discussed. Through chemical species analysis, we find that the C-N bond breaking is the main event of the shock-induced nitromethane decomposition.

The mechanism study of low-pressure air plasma cleaning on large-aperture optical surface unraveled by experiment and reactive molecular dynamics simulation

Low-pressure air plasma cleaning is an effective method for removing organic contaminants on large-aperture optical components in situ in the inertial confinement fusion facility.Chemical reactions play a significant role in plasma cleaning,which is a complex process involving abundant bond cleavage and species generation.In this work,experiments and reactive molecular dynamics simulations were carried out to unravel the reaction mechanism between the benchmark organic contaminants of dibutyl phthalate and air plasma.The optical emission spectroscopy was used to study the overall evolution behaviors of excited molecular species and radical signals from air plasma as a reference to simulations.Detailed reaction pathways were revealed and characterized,and specific intermediate radicals and products were analyzed during experiments and simulation.The reactive species in the air plasma,such as O,HO_(2)and O_(3)radicals,played a crucial role in cleaving organic molecular structures.Together,our findings provide an atomic-level understanding of complex reaction processes of low-pressure air plasma cleaning mechanisms and are essential for its application in industrial plasma cleaning.

Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields

Developing a widely-used reactive force field is meaningful to explore the fundamental reaction mechanism on gas-surface chemical reaction dynamics due to its very high computational efficiency. We here present a study of hydrogen and its deuterated molecules dissociation on Pd surfaces based on a full-dimensional potential energy surface （PES） constructed by using a simple second moment approximation reactive force field （SMA RFF）. Although the descriptions of the adsorbate-substrate interaction contain only the dissociation reaction of H2/Pd（111） system, a good transferability of SMA potential energy surface （PES） is shown to investigate the hydrogen dissociation on Pd（100）. Our simulation results show that, the dissociation probabilities of H2 and its deuterated molecules on Pd（111） and Pd（100） surfaces keep non-monotonous variations with respect to the incident energy Ei, which is in good agreement with the previous ab initio molecular dynamics. Furthermore, for the oriented molecules, the dissociation probabilities of the oriented H2 （D2 and T2） molecule have the same orientation dependence behavior as those oriented HD （HT and DT） molecules.

Design to conditioning circuits of dynamic compensation of reactive power in the intelligence voltage controller

The paper introduces one design idea that making use of SCM to control Real-timely the dynamic compensation of reactive power.Firstly,design one Circuit to Sample the voltage and current,and by these datas we can easily calculate the power factor,and Voltage controller in the microcontroller to determine whether input the compensation capacitance according to the size of power factor,the paper also analyzes the principle of capacitance compensation and calculation method. Dynamic compensation for the entire process is quick and accurate.

Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation

Understanding of metal oxidation is very critical to corrosion control,catalysis synthesis,and advanced materials engineering.Metal oxidation is a very complex phenomenon,with many different processes which are coupled and involved from the onset of reaction.In this work,the initial stage of oxidation on titanium surface was investigated in atomic scale by molecular dynamics(MD)simulations using a reactive force field(ReaxFF).We show that oxygen transport is the dominant process during the initial oxidation.Our simulation also demonstrate that a compressive stress was generated in the oxide layer which blocked the oxygen transport perpendicular to the Titanium(0001)surface and further prevented oxidation in the deeper layers.The mechanism of initial oxidation observed in this work can be also applicable to other self-limiting oxidation.

Dynamic reactive power planning method for CSP-PV hybrid power generation system

Aiming at the faults of some weak nodes in the concentrated solar power-photovoltaic(CSP-PV)hybrid power generation system,it is impossible to restore the transient voltage only relying on the reactive power regulation capability of the system itself.We propose a dynamic reactive power planning method suitable for CSP-PV hybrid power generation system.The method determines the installation node of the dynamic reactive power compensation device and its compensation capacity based on the reactive power adjustment capability of the system itself.The critical fault node is determined by the transient voltage stability recovery index,and the weak node of the system is initially determined.Based on this,the sensitivity index is used to determine the installation node of the dynamic reactive power compensation device.Dynamic reactive power planning optimization model is established with the lowest investment cost of dynamic reactive power compensation device and the improvement of system transient voltage stability.Furthermore,the component of the reactive power compensation node is optimized by particle swarm optimization based on differential evolution(DE-PSO).The simulation results of the example system show that compared with the dynamic position compensation device installation location optimization method,the proposed method can improve the transient voltage stability of the system under the same reactive power compensation cost.

A Molecular Dynamic Modelling of Cross-Linked Epoxy Resin Using Reactive Force Field： Thermo-Mechanical Properties

The reactive force field was used to study the molecular dynamics of cross-linked EPON 862 （diglycidyl ether of bisphenol-F） and DETDA （diethylene toluene diamine） system in order to predict its thermo-mechanical behavior under different loading conditions. The approach for building the EPON 862/DETDA structures, cross-linking, and equilibration of the systems, and the evaluation of the models are presented. The mechanical properties such as Young＇s and shear moduli, Poisson ratio, and yields strength as well as thermal properties such as glass transition temperature and coefficient of thermal expansion are predicted. The results are in close agreement with both experimental data and simulated results in literature.

Interpreting the dynamic effect of internal heat integration on reactive distillation columns

In this work,the impact of internal heat integration upon process dynamics and controllability by superposing reactive section onto stripping section,relocating feed locations,and redistributing catalyst within the reactive section is explored based on a hypothetical ideal reactive distillation system containing an exothermic reaction:A + BC + D.Steady state operation analysis and closed-loop controllability evaluation are carried out by comparing the process designs with and without the consideration of internal heat integration.For superposing reactive section onto stripping section,favorable effect is aroused due to its low sensitivities to the changes in operating condition.For ascending the lower feed stage,somewhat detrimental effect occurs because of the accompanied adverse internal heat integration and strong sensitivity to the changes in operating condition.For descending the upper feed stage,serious detrimental effect happens because of the introduced adverse internal heat integration and strong sensitivity to the changes in operating condition.For redistributing catalyst in the reactive section,fairly small negative influence is aroused by the sensitivity to the changes in operating condition.When reinforcing internal heat integration with a combinatorial use of these three strategies,the decent of the upper feed stage should be avoided in process development.Although the conclusions are derived based on the hypothetical ideal reactive distillation column studied,they are considered to be of general significance to the design and operation of other reactive distillation columns.

Energy Efficiency of Reactive Dynamic Compensators

A parameter that allows an evaluation of power quality transmitted, or distributed, between energy source and the final user is electric system power factor. Among other aspects, a bigger power factor, close to unit value, relieves operational conditions of lines and cables, besides, it improves feeder＇s voltage behavior. Due to load variation along the day, the dynamic compensation of power factor allows maintaining this parameter close to the ideal. This paper brings a study about a reactive dynamic compensator based on the voltage control in a capacitive element, varying the reactive energy in accordance with the system demand, everything from the energy efficiency point of view. In distribution systems, the losses due to this variable compensation can be lower than in other compensation methods and also the voltage presents a better behavior, justifying its application.

Enhanced production of hydrogen via catalytic methane decomposition on a Pt_(7)-Ni(110) substrate:a reactive molecular dynamics investigation

Numerous researchers in the energy field are engaged in a competitive race to advance hydrogen as a clean and environmentally friendly fuel.Studies have been conducted on the different aspects of hydrogen,including its production,storage,transportation and utilization.The catalytic methane decomposition technique for hydrogen production is an environmentally friendly process that avoids generating carbon dioxide gas,which contributes to the greenhouse effect.Catalysts play a crucial role in facilitating rapid,cost-effective and efficient production of hydrogen using this technique.In this study,reactive molecular dynamics simulations were employed to examine the impact of Pt_(7) cluster decoration on the surface of a Ni(110)catalyst,referred to as Pt_(7)-Ni(110),on the rates of methane dissociation and molecular hydrogen production.The reactive force field was employed to model the atomic interactions that enabled the formation and dissociation of chemical bonds.Our reactive molecular dynamics simulations using the Pt_(7)-Ni(110)catalyst revealed a notable decrease in the number of methane molecules,specifically~11.89 molecules per picosecond.The rate was approximately four times higher than that of the simulation system utilizing a Ni(110)catalyst and approximately six times higher than that of the pure methane,no-catalyst system.The number of hydrogen molecules generated during a simulation period of 150000 fs was greater on the Pt_(7)-Ni(110)surface than in both the Ni(110)and pure methane systems.This was due to the presence of numerous dissociated hydrogen atoms on the Pt_(7)-Ni(110)surface.

First application of large reactivity measurement through rod drop based on three-dimensional space–time dynamics

Abstract Reactivity measurement is an essential part of a zero-power physics test,which is critical to reactor design and development.The rod drop experimental technique is used to measure the control rod worth in a zero-power physics test.The conventional rod drop experimental technique is limited by the spatial effect and the difference between the calculated static reactivity and measured dynamic reactivity;thus,the method must be improved.In this study,a modified rod drop experimental technique that constrains the detector neutron flux shape function based on three-dimensional space–time dynamics to reduce the reactivity perturbation and a new method for calculating the detector neutron flux shape function are proposed.Correction factors were determined using Monte Carlo N-particle transport code and transient analysis code for a pressurized water reactor at the Ulsan National Institute of Science and Technology and Xi’an Jiaotong University,and a large reactivity of over 2000 pcm was measured using the modified technique.This research evaluated the modified technique accuracy,studied the influence of the correction factors on the modification,and investigated the effect of constraining the shape function on the reactivity perturbation reduction caused by the difference between the calculated neutron flux and true value,using the new method to calculate the shape function of the detector neutron flux and avoiding the neutron detector response function(weighting factor)calculation.

Full Quantum State Resolved Scattering Dynamics of the F+H_(2)→HF+H Reaction at 5.02 kJ/mol

A crossed molecular beams, state-to-state scattering study was carried out on the F＋H2→HF＋H reaction at the collision energy of 5.02 kJ/mol, using the highly sensitive H atom Rydberg tagging time-of-flight method. All the peaks in the TOF spectra can be clearly assigned to the ro-vibrational structures of the HF product. The forward scattering of the HF product at v′=3 has been observed. The small forward scattering of the HF product at v′=2 has also been detected. Detailed theoretical analysis is required in order to fully understand the dynamical origin of these forward scattering products at this high collision energy.

Static and dynamic mechanical behaviour of ECO-RPC

Ecological reactive powder concrete (ECO-RPC) with small sized and differentvolume fraction steel fibers was prepared by substitution of ultra-fine industrial waste powder for50% to 60% cement by weight and replacement of ground fine quartz sand with natural fine aggregate.The effect of steel fiber volume fraction and curing ages on the static mechanical behaviour ofECO-RPC was studied. Using the split Hopkinson pressure bar technique, the dynamic mechanicalbehaviour of ECO-RPC was investigated under different strain rates. The results show that the staticmechanical behaviour of ECO-RPC increases with the increase of steel fiber volume fraction andcuring ages. The type of ECO-RPC with the substitution of 25% ultra-fine slag, 25% ultra-fine flyash and 10% silica fume is better than the others with compressive strength, flexural strength, andfracture energy more than 200 MPa, 60 MPa and 30 kJ/m^2, respectively. ECO-RPC has excellent strainrate stiffening effects under dynamic load. Its peak stress, peak strain and the area understrain-stress curve increase with the increase of strain rate. Its fracture pattern changes frombrittleness to toughness under high strain rates.

Fault-Induced Coal Burst Mechanism under Mining-Induced Static and Dynamic Stresses

Fault is a common geological structure that has been revealed in the process of underground coal excavation and mining.The nature of its discontinuous structure controls the deformation,damage,and mechanics of the coal or rock mass.The interaction between this discontinuous structure and mining activities is a key factor that dominates fault reactivation and the coal burst it can induce.This paper first summarizes investigations into the relationships between coal mining layouts and fault occurrences,along with relevant conceptual models for fault reactivation.Subsequently,it proposes mechanisms of fault reactivation and its induced coal burst based on the superposition of static and dynamic stresses,which include two kinds of fault reactivations from:mining-induced quasi-static stress(FRMSS)-dominated and seismic-based dynamic stress(FRSDS)-dominated.These two kinds of fault reactivations are then validated by the results of experimental investigations,numerical modeling,and in situ microseismic monitoring.On this basis,monitoring methods and prevention strategies for fault-induced coal burst are discussed and recommended.The results show that fault-induced coal burst is triggered by the superposition of high static stress in the fault pillar and dynamic stress from fault reactivation.High static stress comes from the interaction of the fault and the roof structure,and dynamic stress can be ascribed to FRMSS and FRSDS.The results in this paper could be of great significance in guiding the monitoring and prevention of fault-induced coal bursts.

Molecular dynamics simulations of the interaction between OH radicals in plasma with poly-β-1–6-N-acetylglucosamine

Cold atmospheric plasma shows a satisfactory ability to inactivate bacterial biofilms that are difficult to remove using conventional methods in some cases. However, the researches on the inactivation mechanism are not quite sufficient. Poly-β-1–6-N-acetylglucosamine(PNAG),which is one of the important components in some biofilms, was used as the research subject,and the related mechanism of action triggered by different concentrations of the OH in plasma was studied using reactive molecular dynamics simulations. The results showed that OH radicals could not only trigger the hydrogen abstraction reaction leading to cleavage of the PNAG molecular structure, but undergo an OH addition reaction with PNAG molecules. New reaction pathways appeared in the simulations as the OH concentration increased, but the reaction efficiency first increased and then decreased. The simulation study in this paper could, to some extent, help elucidate the microscopic mechanism of the interaction between OH radicals in plasma and bacterial biofilms at the atomic level.