Molecular simulation of interfacial reaction between TiAl alloy melts and different coatings

The effect of coatings(Y_2O_3, Zr O_2 and Al_2O_3) on the interfacial reaction of Ti Al alloys was studied with molecular dynamics. The binding energy of coatings and the diffusion process of oxygen in the melt were simulated, and then the simulation results were compared with the experimental results. The simulation results indicate that for each of the three simulated coatings, inordinate interfacial reactions have occurred between the coating and the melt. The binding energy results show that Y_2O_3 has the best stability and is the most difficult to break down. Zr O_2 has the greatest decomposition energy and is the easiest to break down in the melt. Besides, the molecular dynamics indicate that the diffusion coefficient of the oxygen atom in Al_2O_3 is larger than that in the other two coatings, indicating that oxygen diffusion in Al_2O_3 is the fastest at a given temperature. The experimental results show that the oxygen concentration of the melt with Al_2O_3 coating is the highest, and the oxygen diffusion is of similar magnitude to the simulation values, from which the conclusion can be obtained that the oxygen concentration is significantly influenced by the coating materials.

Numerical simulation of micromixing effect on the reactive flow in a co-rotating twin screw extruder

To control the multicomponent reactions in extrusion, reactive-mixing flow in a co-rotating twin screw extruder was numerically studied in the present paper. Effects of initial species distribution, rotating speed and flow rate on a competitive-parallel reaction were investigated and the relationship between mixing and reactions was discussed from the view of chemical reaction engineering. The simulation results show the studied operational parameters, which determine residence time distribution, earliness of mixing and segregation degree of reactive-mixing flows, affect the local species concentration and reaction time and hence have significant influences on the reaction extent. Orthogonal test was adopted to clarify the significance of operational parameters.The analysis shows that initial species distribution and flow rate are the most important factors in the control of reaction extent, and effect of rotating speed is conditional depending on the micro-mixing status of the fluid.

Coupled simulation of recirculation zonal firebox model and detailed kinetic reactor model in an industrial ethylene cracking furnace

A coupled system simulating both firebox and reactor is established to study the naphtha pyrolysis in an industrial tubular furnace.The firebox model is based on zone method including combustion,radiation,and convection to simulate heat transfer in the furnace.A two-dimensional recirculation model is proposed to estimate the flow field in furnace.The reactor model integrates the feedstock reconstruction model,an auto-generator of detail kinetic schemes,and the reactor simulation model to simulate the reaction process in the tubular coil.The coupled simulation result is compared with industrial process and shows agreement within short computation time.

Ligand Size Effect on PdLn Oxidative Addition with Aryl Bromide： A DFT Study

The process and mechanism of the ligand volume controlled Pd（PR3）2 （PR3=PH3, PMe3, and PtBu3） oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like screening model. Association pathway and dissocia-tion pathway were investigated by the comparison of several energies. The cleavage energy of Pd（PR3）2 complex was calculated, as well as the oxidative addition reaction barrier energy of Pd（PR3）n （n=1,2） with aryl bromide in N,N-dimethylformamide solvent. This study proved that the ligands volume possessed a great impact on the mechanism of oxidative addition： less bulky ligand palladium associated with aryl bromide via two donor ligands,but larger bulky ligand palladium coordinated via monoligand.

Sulfur poisoning mechanism of three way catalytic converter and its grey relational analysis

Combining a detailed catalytic surface reaction mechanism with noble metal and promoter elementary reactions, a new three-way catalytic converter(TWC) reaction mechanism is established. Based on the new mechanism, steady condition numerical simulation is carried out, and the change of light-off temperatures and conversion efficiency with various SO2 contents is obtained. By grey relational analysis(GRA), the relational grade between conversion efficiency and SO2 content is obtained. And, the result shows that SO2 content has the most important influence on C3H6 and NOX conversion efficiency. This provides an important reference to the improvement of activity design of TWC, and may provide guidance for the condition design and optimization of TWC.

A semiclassical molecular dynamics of the photochromic ring-opening reaction of spiropyran

The photochromic ring-opening reaction of spiropyran（SP） has been investigated by a realistic semiclassical dynamics simulation,accompanied by SA3-CASSCF（12 10）/MS-CASPT2 potential energy curves（PECs） of S0–S2.The main simulation results show the dominate pathway corresponds to the ringopening process of trans-SP to form the most stable merocyanine（MC） product.These findings provide more important complementarity for interpreting experimental observations.

Kinetics Analysis on the Polycondensation Process of Poly(p-phenylene terephthalamide):Experimental Verification and Molecular Simulation

The conventional low-temperature method of solution polycondensation was developed to realize the reaction of p-phenylenediamin and terephthaloyl chloride for the preparation of poly（p-phenylene terephthalamide）（PPTA）. Some main factors influencing this process were investigated to determine the optimum condition for high molecular weight. Experiment showed significant slowing of the reaction and gradual deviation of second-order reaction kinetics due to diffusion control. These phenomena were studied theoretically via dynamic Monte Carlo simulation. A concise expression,n～c0^-0.88·t^0.37, was proposed to describe the diffusioncontrolled polycondensation process as a function of the monomer concentration and reaction time. The theoretical results provided a good description of diffusion-effected kinetics for the polycondensation process of PPTA, and demonstrated good agreement with the experimental data. Some differences of scaling relations between model and experiment results were also discussed.

A spatially distributed,deterministic approach to modeling Typha domingensis(cattail)in an Everglades wetland

Introduction:The emergent wetland species Typha domingensis(cattail)is a native Florida Everglades monocotyledonous macrophyte.It has become invasive due to anthropogenic disturbances and is out-competing other vegetation in the region,especially in areas historically dominated by Cladium jamaicense(sawgrass).There is a need for a quantitative,deterministic model in order to accurately simulate the regional-scale cattail dynamics in the Everglades.Methods:The Regional Simulation Model(RSM),combined with the Transport and Reaction Simulation Engine(TARSE),was adapted to simulate ecology.This provides a framework for user-defineable equations and relationships and enables multiple theories with different levels of complexity to be tested simultaneously.Five models,or levels,of increasing complexity were used to simulate cattail dynamics across Water Conservation Area 2A(WCA2A),which is located just south of Lake Okeechobee,in Florida,USA.These levels of complexity were formulated to correspond with five hypotheses regarding the growth and spread of cattail.The first level of complexity assumed a logistic growth pattern to test whether cattail growth is density dependent.The second level of complexity built on the first and included a Habitat Suitability Index(HSI)factor influenced by water depth to test whether this might be an important factor for cattail expansion.The third level of complexity built on the second and included an HSI factor influenced by soil phosphorus concentration to test whether this is a contributing factor for cattail expansion.The fourth level of complexity built on the third and included an HSI factor influenced by(a level 1–simulated)sawgrass density to determine whether sawgrass density impacted the rate of cattail expansion.The fifth level of complexity built on the fourth and included a feedback mechanism whereby the cattail densities influenced the sawgrass densities to determine the impact of inter-species interactions on the cattail dynamics.Results:All the simulation results from the different levels of complexity were compared to observed data for the years 1995 and 2003.Their performance was analyzed using a number of different statistics that each represent a different perspective on the ecological dynamics of the system.These statistics include box-plots,abundance-area curves,Moran’s I,and classified difference.The statistics were summarized using the Nash-Sutcliffe coefficient.The results from all of these comparisons indicate that the more complex level 4 and level 5 models were able to simulate the observed data with a reasonable degree of accuracy.Conclusions:A user-defineable,quantitative,deterministic modeling framework was introduced and tested against various hypotheses.It was determined that the more complex models(levels 4 and 5)were able to adequately simulate the observed patterns of cattail densities within the WCA2A region.These models require testing for uncertainty and sensitivity of their various parameters in order to better understand them but could eventually be used to provide insight for management decisions concerning the WCA2A region and the Everglades in general.