Modeling and analysis of air combustion and steam regeneration in methanol to olefins processes

Light olefins is the incredibly important materials in chemical industry.Methanol to olefins(MTO),which provides a non-oil route for light olefins production,received considerable attention in the past decades.However,the catalyst deactivation is an inevitable feature in MTO processes,and regeneration,therefore,is one of the key steps in industrial MTO processes.Traditionally the MTO catalyst is regenerated by removing the deposited coke via air combustion,which unavoidably transforms coke into carbon dioxide and reduces the carbon utilization efficiency.Recent study shows that the coke species over MTO catalyst can be regenerated via steam,which can promote the light olefins yield as the deactivated coke species can be essentially transferred to industrially useful synthesis gas,is a promising pathway for further MTO processes development.In this work,we modelled and analyzed these two MTO regeneration methods in terms of carbon utilization efficiency and technology economics.As shown,the steam regeneration could achieve a carbon utilization efficiency of 84.31%,compared to 74.74%for air combustion regeneration.The MTO processes using steam regeneration can essentially achieve the near-zero carbon emission.In addition,light olefins production of the MTO processes using steam regeneration is 12.81%higher than that using air combustion regeneration.In this regard,steam regeneration could be considered as a potential yet promising regeneration method for further MTO processes,showing not only great environmental benefits but also competitive economic performance.

Three-Dimensional Rigid-Plastic FEM Simulation of Bulk Forming Processes with New Contact and Remeshing Techniques

Some techniques such as die surface description, contact judgement algorithm and remeshing are proposed to improve the robustness of the numerical solution. Based on these techniques, a three-dimensional rigid-plastic FEM code has been developed. Isothermal forging process of a cylindrical housing has been simulated. The simulation results show that the given techniques and the FEM code are reasonable and feasible for three-dimensional bulk forming processes.

The Design of a Graphical User Environment for Numerical Simulation of Powder Forming Processes

As computer simulation increasingly supports engine er ing design and manufacture, the requirement for a computer software environment providing an integration platform for computational engineering software increas es. A key component of an integrated environment is the use of computational eng ineering to assist and support solutions for complex design. Computer methods fo r structural, flow and thermal analysis are well developed and have been used in design for many years. Many software packages are now available which provi de an advanced capability. However, they are not designed for modelling of powde r forming processes. This paper describes the powder compaction software (PCS_SU T), which is designed for pre- and post-processing for computational simulatio n of the process compaction of powder. In the PCS_SUT software, the adaptive analysis of transient metal powder forming process is simulated by the finite element method based on deformation theories . The error estimates and adaptive remeshing schemes are applied for updated co -ordinate analysis. A generalized Newmark scheme is used for the time domain di scretization and the final nonlinear equations are solved by a Newton-Raphson p rocedure. An incremental elasto-plastic material model is used to simulate the compaction process. To describe the constitutive model of nonlinear behaviour of powder materials, a combination of Mohr-Coulomb and elliptical yield cap model is applied. This model reflects the yielding, frictional and densification char acteristics of powder along with strain and geometrical hardening which occurs d uring the compaction process. A hardening rule is used to define the dependence of the yield surface on the degree of plastic straining. A plasticity theory for friction is employed in the treatment of the powder-tooling interface. The inv olvement of two different materials, which have contact and relative movement in relation to each other, must be considered. A special formulation for friction modelling is coupled with a material formulation. The interface behaviour betwee n the die and the powder is modelled by using an interface element mesh. In the present paper, we have demonstrated pre- and post-processor finite elem ent software, written in Visual Basic, to generate the graphical model and visua lly display the computed results. The software consist of three main part: · Pre-processor: It is used to create the model, generate an app ropriate finite element grid, apply the appropriate boundary conditions, and vie w the total model. The geometric model can be used to associate the mesh with th e physical attributes such as element properties, material properties, or loads and boundary conditions. · Analysis: It can deal with two-dimensional and axi-symmetric applications for linear and non-linear behaviour of material in static and dyna mic analyses. Both triangular and quadrilateral elements are available in the e lement library, including 3-noded, 6-noded and 7-noded (T6B1) triangles and 4 -noded, 8-noded and 9-noded quadrilaterals. The direct implicit algorithm bas ed on the generalized Newmark scheme is used for the time integration and an aut omatic time step control facility is provided. For non-linear iteration, choice s among fully or modified Newton-Raphson method and quasi-Newton method, using the initial stiffness method, Davidon inverse method or BFGS inverse method, ar e possible. · Post-processor: It provides visualization of the computed resu lts, when the finite element model and analysis have been completed. Post-proce ssing is vital to allow the appropriate interpretation of the completed results of the finite element analysis. It provides the visual means to interpret the va st amounts of computed results generated. Finally, the powder behaviour during the compaction of a multi-level component is numerically simulated by the PCS_SUT software, as shown in Fig.1. The predict ive compaction forces at different displacements are computed and compared with the available experimental

Photolithography Process Simulation for Integrated Circuits and Microelectromechanical System Fabrication

Simulations of photoresist etching,aerial image,exposure,and post-bake processes are integrated to obtain a photolithography process simulation for microelectromechanical system（MEMS） and integrated circuit（IC） fabrication based on three-dimensional （3D） cellular automata（CA）. The simulation results agree well with available experimental results. This indicates that the 3D dynamic CA model for the photoresist etching simulation and the 3D CA model for the post-bake simulation could be useful for the monolithic simulation of various lithography processes. This is determined to be useful for the device-sized fabrication process simulation of IC and MEMS.

Modelling and simulation of high-speed milling chatter regeneration based on MATLAB

Considering the deficiency in milling process parameters selection, based on the modelling of dynamic milling force and the deduction of chatter stability limits, the chatter stability lobes simulation program for milling is developed with MAT- LAB. The simulation optimization application software of dynamics was designed using engineering simulation software Visio Basic. The chatter stability lobes for milling, which can be used as an instruction guide for the selection of process parameters, are simulated with frequency response functions （FRFs） gained by hammer test. The validation and accuracy of the simulation algorithm are verified by experiments. The simulation method has been used in a factory with an excellent application effect.

Growth Mechanism of Microcrystalline Silicon Films by Scaling Theory and Monte Carlo Simulation

Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H films were investi- gated by atomic force microscopy. According to the scaling theory, the growth exponent β≈0.67, the roughness exponent α≈0.80,and the dynamic exponent 1/z = 0.40 are obtained. These scaling exponents cannot be explained well by the known growth models. An attempt at Monte Carlo simulation has been made to describe the growth process of μc-Si： H film using a particle reemission model where the incident flux distribution,the type and concentration of growth radical, and sticking,reemission,shadowing mechanisms all contributed to the growing morphology.

Computational Mass Transfer Method for Chemical Process Simulation

The recent works on the development of computational mass transfer （CMT） method and its applications in chemical process simulation are reviewed. Some development strategies and challenges in future research are also discussed.

Process simulation and optimization of flow field in wet electrostatic precipitator

To improve the dust removal performance of the wet electrostatic precipitator(WESP), a flow field optimization scheme was proposed via CFD simulation in different scales. The simplified models of perforated and collection plates were determined firstly. Then the model parameters for the resistance of perforated and collection plates, obtained by small-scale flow simulation, were validated by medium-scale experiments. Through the comparison of the resistance and velocity distribution between simulation results and experimental data, the simplified model is proved to present the resistance characteristics of perforated and collection plates accurately. Numerical results show that after optimization, both the flow rate and the pressure drop in the upper room of electric field regions are basically equivalent to those of the lower room, and the velocity distribution in flue inlet of WESP becomes more uniform. Through the application in practice, the effectiveness and reliability of the optimization scheme are proved, which can provide valuable reference for further optimization of WESP.

Microscopic sand production simulation and visual sanding pattern description in weakly consolidated sandstone reservoirs

To visually describe the sanding pattern,this study constructs a new particle-scale microstructure model of weakly consolidated formation,and develop the corresponding methodology to simulate the sanding process and predict sand cavity shape.The microstructure model is a particle-objective model,which focuses on the random sedimentation of every sand grain.In the microstructure,every particle has its own size,sphericity and inclination angle.It is used to simulate the actual structure of cemented granular materials,which considers the heterogeneity and randomness of reservoir properties,provides the initial status for subsequent sanding simulation.With the particle detachment criteria,the microscopic simulation of sanding can be visually implemented to investigate the pattern and cavity shapes caused by sand production.The results indicate that sanding always starts initially from the borehole border,and then extends along the weakly consolidated plane,showing obvious characteristic of randomness.Three typical microscopic sanding patterns,concerning pore liquefaction,pseudo wormhole and continuous collapse,are proposed to illustrate the sanding mechanism in weakly consolidated reservoirs.The nonuniformity of sanding performance depends on the heterogeneous distribution of reservoir properties,such as rock strength and particle size.Finally,the three sanding patterns are verified by visually experimental work.The proposed integrated methodology is capable of predicting and describing the sanding cavity shape of an oil well after long-term sanding production,and providing the focus objective of future sand control measure.

Polyvinylamine-Based Facilitated Transport Membranes for Post-Combustion CO_(2) Capture:Challenges and Perspectives from Materials to Processes

Carbon dioxide(CO_(2))capture by gas-separation membranes has become increasingly attractive due to its high energy efficiency,relatively low cost,and environmental impact.Polyvinylamine(PVAm)-based facilitated transport(FT)membranes were developed in the last decade for CO_(2) capture.This work discusses the challenges of applying PVAm-based FT membranes from materials to processes for postcombustion CO_(2) capture in power plants and cement factories.Experiences learned from a pilot demonstration system can be used to guide the design of other membranes for CO_(2) capture.The importance of module and process design is emphasized in the achievement of a high-performance membrane system.Moreover,the results from process simulation and cost estimation indicate that a three-stage membrane system is feasible for achieving a high CO_(2) purity of 95 vol%.The specific CO_(2) capture cost was found to significantly depend on the required CO_(2) capture ratio,and a moderate CO_(2) capture ratio of 50%presented a cost of 63.7USD per tonne CO_(2) captured.Thus,FT membrane systems were found to be more competitive for partial CO_(2) capture.

Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development

This article presents a multiscale simulation approach starting at the molecular level for the adsorption process development. A grand canonical Monte Carlo method is used for the prediction of adsorption isotherms of methanol on an activated carbon at the molecular level. The adsorption isotherms obtained in the linear region （or adsorption constant） are exploited as a model parameter required for the adsorption process simulation. The adsorption process model described by a set of partial differential equations （PDEs） is solved by using the conservation element and solution element method, which produces a fast and an accurate numerical solution to PDEs. The simulation results obtained from the adsorption constant estimated at the molecular level are in good agreement with the experimental results of the pulse response. The systematical multiscale simulation approach addressed in this study may be useful to accelerate the adsorption process development by reducing the number of experiments.

Virtual Reality Based Process Integrated Simulation Platform in Refinery:Virtual Refinery and Its Application

With the combination between system simulation and virtual reality,we have established an integrated virtual refinery simulation platform,and analyzed the overall design and principal architecture.This paper introduces a simulation algorithm about a refinery based on virtual reality,and explains how the algorithm can be applied to the virtual refinery integrated simulation platform in detail.The virtual refinery simulation platform,which consists of a three-dimensional scene system,an integrated database system and a dynamic-static simulation system,has many applications,such as dynamic-static simulation of key process unit used as process control and oil tank blending simulation for scheduling.With the visualization and human-computer interaction for acquiring production and process data,this platform can provide effective supports on staff training related with monitoring,control and operation in refinery.Virtual refinery can also be web published through the internet and it is helpful for the distance training and education.

Modeling and Simulation of Production Process on Dimethyl Ether Synthesized from Coal-based Syngas by One-step Method

As a result of shortage supply of oil resources, the process for the alternative coal-based fuel, dimethyl ether （DME）, has emerged as an important process in chemical engineering field. With the laboratory experiment data about DME synthesis and separation, the production process for DME with high purity is proposed when one-step synthesis of DME in slurry bed reactor from syngas is adopted. On the basis of experimental research and process analysis, the proper unit modules and thermophysical calculation methods for the simulation process are selected. Incorporated the experimentally determined parameters of reaction dynamic model for DME synthesis, regression constants of parameters in non-random two-liquid equation （NRTL） model for binary component in DME separation system with built-in properties model, .the process flowsheet, is.developed and simulated on the Aspen Plus platform. The simulation results coincide well with data obtained in laboratory experiment. Accordingly, the accurate simulation results offer useful references to similar equipment design and process operation optimization.

Flue gas analysis for biomass and coal co‑fring in fuidized bed:process simulation and validation

Coal-conversion technologies,although used ubiquitously,are often discredited due to high pollutant emissions,thereby emphasizing a dire need to optimize the combustion process.The co-fring of coal/biomass in a fuidized bed reactor has been an efcient way to optimize the pollutants emission.Herein,a new model has been designed in Aspen Plus®to simultaneously include detailed reaction kinetics,volatile compositions,tar combustion,and hydrodynamics of the reactor.Validation of the process model was done with variations in the fuel including high-sulfur Spanish lignite,high-ash Ekibastuz coal,wood pellets,and locally collected municipal solid waste(MSW)and the temperature ranging from 1073 to 1223 K.The composition of the exhaust gases,namely,CO/CO_(2)/NO/SO_(2)were determined from the model to be within 2%of the experimental observations.Co-combustion of local MSW with Ekibastuz coal had fue gas composition ranging from 1000 to 5000 ppm of CO,16.2%–17.2%of CO_(2),200–550 ppm of NO,and 130–210 ppm of SO_(2).A sensitivity analysis on co-fring of local biomass and Ekibastuz coal demonstrated the optimal operating temperature for fuidized bed reactor at 1148 K with the recommended biomass-to-coal ratio is 1/4,leading to minimum emissions of CO,NO,and SO_(2).

Analysis of seismic disaster failure mechanism and dam-break simulation of high arch dam

Based on a Chinese national high arch dam located in a meizoseismal region, a nonlinear numerical analysis model of the damage and failure process of a dam-foundation system is established by employing a 3-D deformable distinct element code(3DEC) and its re-development functions. The proposed analysis model considers the dam-foundation-reservoir coupling effect, infl uence of nonlinear contact in the opening and closing of the dam seam surface and abutment rock joints during strong earthquakes, and radiation damping of far fi eld energy dissipation according to the actual workability state of an arch dam. A safety assessment method and safety evaluation criteria is developed to better understand the arch dam system disaster process from local damage to ultimate failure. The dynamic characteristics, disaster mechanism, limit bearing capacity and the entire failure process of a high arch dam under a strong earthquake are then analyzed. Further, the seismic safety of the arch dam is evaluated according to the proposed evaluation criteria and safety assessment method. As a result, some useful conclusions are obtained for some aspects of the disaster mechanism and failure process of an arch dam. The analysis method and conclusions may be useful in engineering practice.

Machine learning-based ionic liquids design and process simulation for CO_(2) separation from flue gas

Rational design of ionic liquids(ILs),which is highly dependent on the accuracy of the model used,has always been crucial for CO_(2)separation from flue gas.In this study,a support vector machine(SVM)model which is a machine learning approach is established,so as to improve the prediction accuracy and range of IL melting points.Based on IL melting points data with 600 training data and 168 testing data,the estimated average absolute relative deviations(AARD)and squared correlation coefficients(R^(2))are 3.11%,0.8820 and 5.12%,0.8542 for the training set and testing set of the SVM model,respectively.Then,through the melting points model and other rational design processes including conductor-like screening model for real solvents(COSMO-RS)calculation and physical property constraints,cyano-based ILs are obtained,in which tetracyanoborate[TCB]-is often ruled out due to incorrect estimation of melting points model in the literature.Subsequently,by means of process simulation using Aspen Plus,optimal IL are compared with excellent IL reported in the literature.Finally,1-ethyl-3-methylimidazolium tricyanomethanide[EMIM][TCM]is selected as a most suitable solvent for CO_(2)separation from flue gas,the process of which leads to 12.9%savings on total annualized cost compared to that of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide[EMIM][Tf_(2)N].

Simulation analysis of construction process of high rock slope's stabilization

A self-developed elasto-plastic finite element program was used to analyze the construction sequence of high rock slope's stabilization in a coal-coking plant, and the result was compared with that employing the ultimate equilibrium method. Based on the results of finite element analysis, the stress contour graphs and displacement vector graphs at different construction steps were obtained, and the behavior of the slope during stabilization construction process was analyzed quantitatively. Based on the analysis of safety factors of three different schemes of stabilization and two different construction schemes, the assessment of stability and bracing design of the construction process were performed. The results show that the original reinforcement design is improper; the stability of the rock slope is controlled by a developed structural plane, the stability factor after excavation is less than 1, and the free surface should be braced in time; for stability, the construction sequence should adopt that bracing follows excavation step by step up to down; the local slide occurred during the construction process agrees with the dangerous slide determined by the numerical analysis, which proves the validity and rationality of the adopted method.

Numerical simulation study of the failure evolution process and failure mode of surrounding rock in deep soft rock roadways

Based on the safety coefficient method,which assigns rock failure criteria to calculate the rock mass unit,the safety coefficient contour of surrounding rock is plotted to judge the distribution form of the fractured zone in the roadway.This will provide the basis numerical simulation to calculate the surrounding rock fractured zone in a roadway.Using the single factor and multi-factor orthogonal test method,the evolution law of roadway surrounding rock displacements,plastic zone and stress distribution under different conditions is studied.It reveals the roadway surrounding rock burst evolution process,and obtains five kinds of failure modes in deep soft rock roadway.Using the fuzzy mathematics clustering analysis method,the deep soft surrounding rock failure model in Zhujixi mine can be classified and patterns recognized.Compared to the identification results and the results detected by geological radar of surrounding rock loose circle,the reliability of the results of the pattern recognition is verified and lays the foundations for the support design of deep soft rock roadways.

Simulation and design of a heat-integrated double-effect reactive distillation process for propylene glycol methyl ether production

A double-effect reactive distillation(DERD)process was proposed for the production of propylene glycol methyl ether from propylene oxide and methanol to overcome the shortcoming of low selectivity and high-energy consumption in the tubular plug-flow reactor.A single-column reactive distillation(RD)process was conducted under optimized operating conditions based on sensitivity analysis as a reference.The results demonstrated that the proposed DERD process is able to achieve more than 95%selectivity of the desired product.After that,a design approach of the DERD process with an objective of the minimum operating cost was proposed to achieve further energy savings in the RD process.The proposed DERD configuration can provide a large energy-savings by totally utilization of the overhead vapor steam in the high-pressure RD column.A comparison of the single-column RD process revealed that the proposed DERD process can reduce the operating cost and the total annual cost of 25.3%and 30.7%,respectively,even though the total capital cost of DERD process is larger than that of the RD process.

Hierarchy-Based Team Software Process Simulation Model

According to the characteristic of Team Software Process （TSP）, it adopts a hierarchy-based model combined discrete event model with system dynamics model. This model represents TSP as form of two levels, the inner level embodies the continuity of the software process, the outer embodies the software development process by phases, and the structure and principle of the model is explained in detail, then formalization description of the model is offered. At last, an example is presented to demonstrate the simulation process and result. This model can simulate team software process from various angles, supervise and predict the software process. Also it can make the management of software development become more scientific and improve the quality of software.