B-COPNA resin formation from ethylene tar light fractions:Process development and mechanical exploration by molecular simulation

An efficient utilization strategy of ethylene tar(ET),the main by-product of the ethylene cracking unit,is urgently required to meet demands for modern petrochemical industry.On the other hand,condensed polynuclear aromatic resin of moderate condensation degree(B-COPNA)is a widely used carbon material due to its superb processability,the production of which is,however,seriously limited by the high cost of raw materials.Under such context,an interesting strategy was proposed in this study for producing B-COPNA resin using crosslinked light fractions of ethylene tar(ETLF,boiling point<260℃)facilitated by molecular simulation.1,4-Benzenedimethanol(PXG)was first selected as the crosslinking agent according to the findings of molecular simulation.The effects of operating conditions,including reactions temperature,crosslinking agent,and catalyst content on the softening point and yield of B-COPNA resin products were then investigated to optimize the process.The reaction mechanism of resin production was studied by analyzing the molecular structure and transition state of ETLF and crosslinking agents.It was shown that PXG exhibited a superior capacity of withdrawing electrons and a higher electrophilic reactivity than other crosslinking agents.In addition to the highest yield and greatest heat properties,PXG-prepared resin contained the most condensed aromatics.The corresponding optimized conditions of resin preparation were 180℃,1:1.9(PXG:ETLF),and 3%(mass)of catalyst content with a resin yield of 78.57%.It was the electrophilic substitution reaction that occurred between the ETLF and crosslinking agent molecules that were responsible for the resin formation,according to the experimental characterization and molecular simulation.Hence,it was confirmed that the proposed strategy and demonstrated process can achieve a clean and high value-added utilization of ETLF via B-COPNA resin preparation,bringing huge economic value to the current petrochemical industry.

Modeling and simulation of JWL equation of state for reactive Al/PTFE mixture

An analytical method is presented to fit parameters of Jones-Wilkins-Lee （JWL） equation of state （EOS） for the chemical process of aluminum-polytetrafluoroethylene （ AI/PTFE ） mixture. Subroutine codes for both strength model and EOS were developed in explicit-FE code AUTODYN. Firstly, the shock Hugoniot data of reactive A1/PTFE mixture was analytically derived by implemen- ting this methodology. The JWL EOS was verified to fit shock Hugoniot data of both reacted and un- reacted A1/PTFE mixture, which gives reasonable results. Furthermore, to numerically ascertain the reaction phases of ignition and growth and quasi detonation of A1/PTFE mixture, characterized ex- periment was setup to validate the reaction phases and coefficients of JWL EOS for A1/PTFE mix- ture. From the test, a promising example of reactive mixture A1/PTFE is capable to enhance lethality of weapons, the status computation in clude quasi-detonation pressure and temperature of A1/PTFE mixture in different chemical reaction phases is validated.

An Improved, Downscaled, Fine Model for Simulation of Daily Weather States

In this study,changes in daily weather states were treated as a complex Markov chain process,based on a continuous-time watershed model（soil water assessment tool,SWAT） developed by the Agricultural Research Service at the U.S.Department of Agriculture（USDA-ARS）.A finer classification using total cloud amount for dry states was adopted,and dry days were classified into three states：clear,cloudy,and overcast（rain free）.Multistate transition models for dry-and wet-day series were constructed to comprehensively downscale the simulation of regional daily climatic states.The results show that the finer,improved,downscaled model overcame the oversimplified treatment of a two-weather state model and is free of the shortcomings of a multistate model that neglects finer classification of dry days（i.e.,finer classification was applied only to wet days）.As a result,overall simulation of weather states based on the SWAT greatly improved,and the improvement in simulating daily temperature and radiation was especially significant.

2-D elastic FEM simulation on stress state in the deep part of a subducted slab

Based upon some simplified numerical models, a 2-D plain strain elastic FEM program is compiled to study the distributions of the stress fields produced by the volume change of the phase transformation from olivine to spinel, by the volume change from temperature variation, and by density difference and boundary action in a piece of subducted slab located in transition zone of the mantle. Thermal stress could explain the fault plane solutions of deep focus earthquakes, but could not explain the distribution of deep seismicity. When large extent metastable olivine is included, the stress field produced by the density difference contradicts with the results of fault plane solutions and with the distribution of deep seismicity. Although the stress produced by volume change of the phase transformation from olivine to spinel dominates the stress state, its main direction is different from the observed results. We conclude that the deep seismicity could not be simply explained by elastic simulation.

State simulation of water distribution networks based on DFP algorithm

The improved weighted-least-square model was used for state simulation of water distribution networks. And DFP algorithm was applied to get the model solution. In order to fit DFP algorithm,the initial model was transformed into a non-constrained optimization problem using mass conservation. Then,through one dimensional optimization and scale matrix establishment,the feasible direction of iteration was obtained,and the values of state variables could be calculated. After several iterations,the optimal estimates of state variables were worked out and state simulation of water distribution networks was achieved as a result. A program of DFP algorithm is developed with Delphi 7 for verification. By running on a designed network,which is composed of 55 nodes,94 pipes and 40 loops,it is proved that DFP algorithm can quickly get the convergence. After 36 iterations,the root mean square of all nodal head errors is reduced by 90.84% from 5.57 to 0.51 m,and the maximum error is only 1.30 m. Compared to Marquardt algorithm,the procedure of DFP algorithm is more stable,and the initial values have less influences on calculation accuracy. Therefore,DFP algorithm can be used for real-time simulation of water distribution networks.

2-D viscoelastic FEM simulation on stress state in the deep part of a subducted slab

The characteristics of the stress fields in deep subducting slabs are studied using viscoelastic plain strain finite element method. When introducing the new rheology structure given by Karato, et al into our computation, there emerge two regions with great shear stress just below the olivine-spinel phase transition zone, which encompass the low viscosity zone below the lower tip of the metastable wedge. Further, the directions of the main compressional stress of these two regions are all along the dip direction of the slab. These are in accordance with the seismic observations that there are two deep seismic zones in a slab and the directions of the main compressional stress in these two seismic zones are along the dip direction of the slab. Smaller effective viscosity probably caused by smaller grain size in the phase transformation zone does not have great influence on the stress state in the deep part of the slab. There is the maximum of shear stress at the transition region from olivine to spinel and the direction of the main compressional stress in this region is roughly perpendicular to the trend of the phase boundary no matter whether there exists metastable wedge, which nevertheless do not correspond to some well-known seismic observations.

Simulation of Multi-Steady States in Low Temperature Gas Discharge

This article presents hydrodynamics simulation of multi-steady states and modetransition by DC-beam-injected gas discharge, and provides a model approach to hysteresis anddistinct forms of multi-steady states. The critical transition conditions of the three discharge modes(temperature limited mode, Langmuir mode, and space charge limited mode) are estimated to bedependent on the gas pressure and the filament temperature. Various forms of the multi-steadystates in gas discharge can be uniformly explained by the displacement of the mutant positions.The simulation results are in a good agreement with those of the experiments.

A modified equation of state for Xe at high pressures by molecular dynamics simulation

The exact equation of state （EOS） for the fission gas Xe is necessary for the accurate prediction of the fission gas behavior in uranium dioxide nuclear fuel, However, the comparison with the experimental data indicates that the applicable pressure ranges of existing EOS for Xe published in the literature cannot cover the overpressure of the rim fission gas bubble at the typical UO2 fuel pellet rim structure. Based on the interatomic potential of Xe, the pressure-volume-temperature data are calculated by the molecular dynamics （MD） simulation. The results indicate that the data of MD simulation with Ross and McMahan＇s potential [M. Ross and A. K. McMahan 1980 Phys. Rev. B 21 1658] are in good agreement with the experimental data. A preferable EOS for Xe is proposed based on the MD simulation. The comparison with the MD simulation data shows that the proposed EOS can be applied at pressures up to 550 MPa and 3 GPa and temperatures 900 K and 1373 K respectively. The applicable pressure range of this EOS is wider than those of the other existing EOS for Xe published in the literature.

A network of conformational transitions in an unfolding process of HP-35 revealed by high-temperature MD simulation and a Markov state model

An understanding of protein folding/unfolding processes has important implications for all biological processes, in- eluding protein degradation, protein translocation, aging, and diseases. All-atom molecular dynamics （MD） simulations are uniquely suitable for it because of their atomic level resolution and accuracy. However, limited by computational ca- pabilities, nowadays even for small and fast-folding proteins, all-atom MD simulations of protein folding still presents a great challenge. An alternative way is to study unfolding process using MD simulations at high temperature. High temper- ature provides more energy to overcome energetic barriers to unfolding, and information obtained from studying unfolding can shed light on the mechanism of folding. In the present study, a 1000-ns MD simulation at high temperature （500 K） was performed to investigate the unfolding process of a small protein, chicken villin headpiece （HP-35）. To infer the folding mechanism, a Markov state model was also built from our simulation, which maps out six macrostates during the folding/unfolding process as well as critical transitions between them, revealing the folding mechanism unambiguously.

Effects of notches on the order of flux-closure state formation in bi-rings by micromagnetic simulation

The effects of the number and the location of notches on the formation of flux-closure states in bi-rings with fields applied in the x direction （i.e., along the short axis direction of hi-rings） and y direction （i.e., along the long axis direction of bi-rings） are investigated using micromagnetic simulation. For the bi-rings with one notch and the bi-rings with two notches symmetric about y axis, the order of flux-closure state formation in each ring can be controlled. But the flux-closure state forms simultaneously in each ring for the bi-rings with two notches symmetric about x axis. For the bi-rings with two notches that are symmetric neither about x axis nor about y axis, only one ring can form a flux- closure state in the y-direction field and no fluxclosure state can be found in rings in the x-direction field. Therefore, logic states can be defined by controlling the order of flux-closure state formation, which can be utilized in future logic devices.

Advanced test methods of material property characterization:high strain-rate testing and experimental simulation of multiaxial stress states

Optimum utilization of the loading capability of engineering materials is an important and active contribution to protect nature's limited resources,and it is the key for economic design methods.In order to make use of the materials' resources,those must be known very well;but conventional test methods will offer only limited informational value.The range of questions raised is as wide as the application of engineering materials,and partially they are very specific.The development of huge computer powers enables numeric modelling to simulate structural behaviour in rather complex loading environments-so the real material behaviour is known under the given loading conditions.Here the art of material testing design starts.To study the material behaviour under very distinct and specific loading conditions makes it necessary to simulate different temperature ranges,loading speeds, environments etc.and mostly there doesn't exist any commonly agreed test standard.In this contribution two popular,non-standard test procedures and test systems will be discussed on the base of their application background,special design features as well as test results and typically gained information:The demand for highspeed tests up to 1000 s^(-1) of strain rate is very specific and originates primarily in the automotive industry and the answers enable CAE analysis of crashworthiness of vehicle structures under crash conditions.The information on the material behaviour under multiaxial loading conditions is a more general one.Multiaxial stress states can be reduced to an equivalent stress,which allows the evaluation of the material's constraint and criticality of stress state.Both discussed examples shall show that the open dialogue between the user and the producer of testing machines allows custom-tailored test solutions.

Learning physical states of bulk crystalline materials from atomic trajectories in molecular dynamics simulation

Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical pictures.In this work,we proposed a deep learning architecture to learn the physical states(solid-or liquidphase)from the atomic trajectories of the bulk crystalline materials with four typical lattice types.The method has ultrahigh accuracy(higher than 95%)for the classification of solid-liquid atoms during the phase transition process and is almost insensitive to temperature.The atomic physical states are identified from atomic behaviors without considering any characteristic threshold parameter,which yet is necessary for the classical methods.The phase transition of bulk crystalline materials can be correctly predicted by learning from the atomic behaviors of different materials,which confirms the close correlation between atomic behaviors and atomic physical states.These evidences forecast that there should be a more general undiscovered physical quantity implicated in the atomic behaviors and elucidate the nature of bulk crystalline melting.

GW/BSE Nonadiabatic Dynamics Simulations on Excited-State Relaxation Processes of Zinc Phthalocyanine-Fullerene Dyads:Roles of Bridging Chemical Bonds

In this work,we employ electronic structure calculations and nonadiabatic dynamics simulations based on many-body Green function and BetheSalpeter equation(GW/BSE)methods to study excited-state properties of a zinc phthalocyanine-fullerene(ZnPcC_(60))dyad with 6-6 and 5-6 configurations.In the former,the initially populated locally excited(LE)state of ZnPc is the lowest S1 state and thus,its subsequent charge separation is relatively slow.In contrast,in the latter,the S1 state is the LE state of C_(60)while the LE state of ZnPc is much higher in energy.There also exist several charge-transfer(CT)states between the LE states of ZnPc and C_(60).Thus,one can see apparent charge separation dynamics during excited-state relaxation dynamics from the LE state of ZnPc to that of C_(60).These points are verified in dynamics simulations.In the first 200 fs,there is a rapid excitation energy transfer from ZnPc to C_(60),followed by an ultrafast charge separation to form a CT intermediate state.This process is mainly driven by hole transfer from C_(60)to ZnPc.The present work demonstrates that different bonding patterns(i.e.5-6 and 6-6)of the C−N linker can be used to tune excited-state properties and thereto optoelectronic properties of covalently bonded ZnPc-C_(60)dyads.Methodologically,it is proven that combined GW/BSE nonadiabatic dynamics method is a practical and reliable tool for exploring photoinduced dynamics of nonperiodic dyads,organometallic molecules,quantum dots,nanoclusters,etc.

Simulation of Intermediate State Absorption Enhancement in Rare-Earth Ions by Polarization Modulated Femtosecond Laser Field

We extend the third perturbation theory to study the polarization control behavior of the intermediate state absorption in Nd^（3＋）ions. The results show that coherent interference can occur between the single-photon and three-photon excitation pathways, and depends on the central frequency of the femtosecond laser field. Moreover,single-photon and three-photon absorptions have different polarization control efficiencies, and the relative weight of three-photon absorption in the whole excitation processes can increase with increasing the laser intensity.Therefore, the enhancement or suppression of the intermediate state absorption can be realized and manipulated by properly designing the intensity and central frequency of the polarization modulated femtosecond laser field.This research can not only enrich theoretical research methods for the up-conversion luminescence manipulation of rare-earth ions, but also can provide a clear physical picture for understanding and controlling multi-photon absorption in a multiple energy level system.

The steady-state and dynamic simulation of cascade distillation system for the production of oxygen-18 isotope from water

Accurate simulation of water distillation system for oxygen-18(18O) isotope separation is necessary to guide industrial practice, since both deuterium(D) and oxygen-18 isotope get enriched and interfere with each other. In the present work, steady-state and dynamic distillation models are established based on a classic method and a cascade distillation system with 5 towers is introduced to test the models. The theoretical expressions of separation factor αH/Dfor protium/deuterium and separation factor α^(16)O/^(18) O.for oxygen-16/oxygen-18 were derived,with the existence of deuterium and oxygen-18, respectively. The results of the steady-state simulation by the classical method proposed in the present work agreed well with the results of the lumping method. The dynamic process could be divided into 5 stages. Impressively, a peak value of product withdraw was observed before the final steady state, which was resulted from the change of ^(16)O/^(18) O separation factor and isotope distribution. An interesting low concentration zone in the towers of T2–T5 existed at the beginning of the dynamic process and it required industrial evidence.

A Novel Simulation Method for Power Electronics: Discrete State Event Driven Method

In the analysis of power electronics system,it is necessary to simulate ordinary differential equations(ODEs)with discontinuities and stiffness.However,there are many difficulties in using traditional discrete-time algorithms to solve such equations.Kofman and others presented the quantized state systems(QSS)algorithm in the discrete event system specification(DEVS)formalism.The discretization is applied to the state variables instead of time range in QSS.QSS is efficient to solve ODEs,but it is difficulty to be used when simulating actual power electronics systems with controller’s and other events.Based on the idea of this numerical algorithm and discrete event,a Discrete State Event Driven(DSED)simulation method is presented in this paper,which is fit for simulation of power electronics system.The method is developed to deal with non-linearity,stiffness and multi-time scale of power electronics systems.The DSED simulation method includes event definition,module seperation and modeling,event-driven mechanisms,numerical computation based on QSS,and some other operations.Simulation results verified the effectiveness and validity of the proposed method.

Constitutive modeling and springback simulation for 2524 aluminum alloy in creep age forming

The constitutive modeling and springback simulation for AA2524 sheet in creep age forming（CAF） process were presented.A series of creep aging tests were performed on AA2524 at the temperature of 180-200 °C and under the stress of 140-210 MPa for 16 h.Based on these experimental data,material constitutive equations which can well characterize creep aging behaviors of the tested alloy were developed.The effect of interior stress distributed along the sheet thickness on springback was simulated using FE software MSC.MARC by compiling the established constitutive models into the user subroutine.The simulation results showed that the amount of sheet springback was 61.12% when merely considering tensile stress existing along the sheet thickness;while sheet springback was up to 65.93% when taking both tensile and compressive stresses into account.In addition,an AA2524 rectangular sheet was subjected to CAF experiment in resistance furnace.The springback value of the formed rectangular sheet was 68.2%,which was much closer to 65.93%.This confirms that both tensile and compressive stresses across the sheet thickness should be considered in accurately predicting springback of the sheet after forming,which can be more consistent with experimental results.

Numerical Simulation Study on Influence of Equation of State on Internal Flow Field and Performance of S-CO_(2)Compressor

The low power consumption of the near-critical compressor is the key factor for the high efficiency of supercritical CO_(2)Brayton cycle.In the numerical simulation of the compressor,the rapid changes in the thermophysical properties of the CO_(2)near the critical point make it difficult to capture the condensation phenomenon.This paper investigates the influence of fluid physical properties on the condensation phenomenon.Firstly,the differences in the physical properties of CO_(2)in the SRK EOS(equation of state),PR EOS,and SW EOS are compared.Then,the simulation of nozzles and compressors were carried out and discussed.Results show that the condensation positions predicted by the three EOSs are basically the same.Compared with SW EOS,the disparities between the maximum condensation mass fraction predicted by the PR and SRK EOSs is5.7%and 11.5%,and that of total pressure ratio is 0.3%and 3.8%,respectively.The results show that PR EOS can be considered for numerical simulation in engineering practice.Since its physical property calculation results are closer to the actual physical properties while the physical properties change more gently,it has considerable accuracy and numerical stability.

Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2

The shell-model molecular dynamics method was applied to simulate the melting temper- atures of SrF2 and BaF2 at elevated temperatures and high pressures. The same method was used to calculate the equations of state for SrF2 and BaF2 over the pressure range of 0.1 MPa-3 GPa and 0.1 MPa-7 GPa. Compared with previous results for equations of state, the maximum errors are 0.3% and 2.2%, respectively. Considering the pre-melting in the fluorite-type crystals, we made the necessary corrections for the simulated melting temper- atures of SrF2 and BaF2. Consequently, the melting temperatures of SrF2 and BaF2 were obtained for high pressures. The melting temperatures of SrF2 and BaF2 that were obtained by the simulation are in good agreement with available experimental data.

Fog simulation using a mesoscale model in and around the Yodo River Basin,Japan

In this study,fog simulations were conducted using the Fifth-Generation NCAR/Penn State Mesoscale Model (MM5) in and around the Yodo River Basin,Japan.The purpose is to investigate the MM5 performance of fog simulation for long-term periods.The simulations were performed for January,February,March,and July,2005 with a coarse 3-kin and a nested fine 1-km grid domains. Results of the simulations were compared with data from ten meteorological observatories,fog sampling site in Mt.Rokko,and visibility measurem...