Engineering topics

Sun, Xin

Publications and source records attributed to Sun, Xin.

144 records · Page 8

DOE OSTI2013

Annual Report: Carbon Capture Simulation Initiative (CCSI) (30 September 2013)

The Carbon Capture Simulation Initiative (CCSI) is a partnership among national laboratories, industry and academic institutions that is developing and deploying state-of-the-art computational modeling and simulation tools to accelerate the commercialization of carbon capture technologies from discovery to development, demonstration, and ultimately the widespread deployment to hundreds of power plants. The CCSI Toolset will provide end users in industry with a comprehensive, integrated suite of scientifically validated models, with uncertainty quantification (UQ), optimization, risk analysis and decision making capabilities. The CCSI Toolset incorporates commercial and open-source software currently in use by industry and is also developing new software tools as necessary to fill technology gaps identified during execution of the project. Ultimately, the CCSI Toolset will (1) enable promising concepts to be more quickly identified through rapid computational screening of devices and processes; (2) reduce the time to design and troubleshoot new devices and processes; (3) quantify the technical risk in taking technology from laboratory-scale to commercial-scale; and (4) stabilize deployment costs more quickly by replacing some of the physical operational tests with virtual power plant simulations. CCSI is led by the National Energy Technology Laboratory (NETL) and leverages the Department of Energy (DOE) national laboratories’ core strengths in modeling and simulation, bringing together the best capabilities at NETL, Los Alamos National Laboratory (LANL), Lawrence Berkeley National Laboratory (LBNL), Lawrence Livermore National Laboratory (LLNL), and Pacific Northwest National Laboratory (PNNL). The CCSI’s industrial partners provide representation from the power generation industry, equipment manufacturers, technology providers and engineering and construction firms. The CCSI’s academic participants (Carnegie Mellon University, Princeton University, West Virginia University, Boston University and the University of Texas at Austin) bring unparalleled expertise in multiphase flow reactors, combustion, process synthesis and optimization, planning and scheduling, and process control techniques for energy processes. During Fiscal Year (FY) 13, CCSI announced the initial release of its first set of computational tools and models during the October 2012 meeting of its Industry Advisory Board. This initial release led to five companies licensing the CCSI Toolset under a Test and Evaluation Agreement this year. By the end of FY13, the CCSI Technical Team had completed development of an updated suite of computational tools and models. The list below summarizes the new and enhanced toolset components that were released following comprehensive testing during October 2013. 1. FOQUS. Framework for Optimization and Quantification of Uncertainty and Sensitivity. Package includes: FOQUS Graphic User Interface (GUI), simulation-based optimization engine, Turbine Client, and heat integration capabilities. There is also an updated simulation interface and new configuration GUI for connecting Aspen Plus or Aspen Custom Modeler (ACM) simulations to FOQUS and the Turbine Science Gateway. 2. A new MFIX-based Computational Fluid Dynamics (CFD) model to predict particle attrition. 3. A new dynamic reduced model (RM) builder, which generates computationally efficient RMs of the behavior of a dynamic system. 4. A completely re-written version of the algebraic surrogate model builder for optimization (ALAMO). The new version is several orders of magnitude faster than the initial release and eliminates the MATLAB dependency. 5. A new suite of high resolution filtered models for the hydrodynamics associated with horizontal cylindrical objects in a flow path. 6. The new Turbine Science Gateway (Cluster), which supports FOQUS for running multiple simulations for optimization or UQ using a local computer or cluster. 7. A new statistical tool (BSS-ANOVA-UQ) for calibration and validation of CFD models. 8. A new basic data submodel in Aspen Plus format for a representative high viscosity capture solvent, 2-MPZ system. 9. An updated RM tool for CFD (REVEAL) that can create a RM from MFIX. A new lightweight, stand-alone version will be available in late 2013. 10. An updated RM integration tool to convert the RM from REVEAL into a CAPE-OPEN or ACM model for use in a process simulator. 11. An updated suite of unified steady-state and dynamic process models for solid sorbent carbon capture included bubbling fluidized bed and moving bed reactors. 12. An updated and unified set of compressor models including steady-state design point model and dynamic model with surge detection. 13. A new framework for the synthesis and optimization of coal oxycombustion power plants using advanced optimization algorithms. This release focuses on modeling and optimization of a cryogenic air separation unit (ASU). 14. A new technical risk model in spreadsheet format. 15. An updated version of the sorbent kinetic/equilibrium model for parameter estimation for the 1st generation sorbent model. 16. An updated process synthesis superstructure model to determine optimal process configurations utilizing surrogate models from ALAMO for adsorption and regeneration in a solid sorbent process. 17. Validation models for NETL Carbon Capture Unit utilizing sorbent AX. Additional validation models will be available for sorbent 32D in 2014. 18. An updated hollow fiber membrane model and system example for carbon capture. 19. An updated reference power plant model in Thermoflex that includes additional steam extraction and reinjection points to enable heat integration module. 20. An updated financial risk model in spreadsheet format.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2013

Report on the Implementation of Homogeneous Nucleation Scheme in MARMOT-based Phase Field Simulation

In this report, we summarized our effort in developing mesoscale phase field models for predicting precipitation kinetics in alloys during thermal aging and/or under irradiation in nuclear reactors. The first part focused on developing a method to predict the thermodynamic properties of critical nuclei such as the sizes and concentration profiles of critical nuclei, and nucleation barrier. These properties are crucial for quantitative simulations of precipitate evolution kinetics with phase field models. Fe-Cr alloy was chosen as a model alloy because it has valid thermodynamic and kinetic data as well as it is an important structural material in nuclear reactors. A constrained shrinking dimer dynamics (CSDD) method was developed to search for the energy minimum path during nucleation. With the method we are able to predict the concentration profiles of the critical nuclei of Cr-rich precipitates and nucleation energy barriers. Simulations showed that Cr concentration distribution in the critical nucleus strongly depends on the overall Cr concentration as well as temperature. The Cr concentration inside the critical nucleus is much smaller than the equilibrium concentration calculated by the equilibrium phase diagram. This implies that a non-classical nucleation theory should be used to deal with the nucleation of Cr precipitates in Fe-Cr alloys. The growth kinetics of both classical and non-classical nuclei was investigated by the phase field approach. A number of interesting phenomena were observed from the simulations: 1) a critical classical nucleus first shrinks toward its non-classical nucleus and then grows; 2) a non-classical nucleus has much slower growth kinetics at its earlier growth stage compared to the diffusion-controlled growth kinetics. 3) a critical classical nucleus grows faster at the earlier growth stage than the non-classical nucleus. All of these results demonstrated that it is critical to introduce the correct critical nuclei into phase field modeling in order to correctly capture the kinetics of precipitation. In most alloys the matrix phase and precipitate phase have different concentrations as well as different crystal structures. For example, Cu precipitates in FeCu alloys have fcc crystal structure while the matrix Fe-Cu solid solution has bcc structure at low temperature. The WBM model and KimS model, where both concentrations and order parameters are chosen to describe the microstructures, are commonly used to model precipitations in such alloys. The WBM and KimS models have not been implemented into Marmot yet. In the second part of this report, we focused on implementing the WBM and KimS models into Marmot. The Fe-Cu alloys, which are important structure materials in nuclear reactors, was taken as the model alloys to test the models.

Fe Alloys↗

DOE OSTI2013

Sub-grid drag models for horizontal cylinder arrays immersed in gas-particle multiphase flows

Immersed cylindrical tube arrays often are used as heat exchangers in gas-particle fluidized beds. In multiphase computational fluid dynamics (CFD) simulations of large fluidized beds, explicit resolution of small cylinders is computationally infeasible. Instead, the cylinder array may be viewed as an effective porous medium in coarse-grid simulations. The cylinders' influence on the suspension as a whole, manifested as an effective drag force, and on the relative motion between gas and particles, manifested as a correction to the gas-particle drag, must be modeled via suitable sub-grid constitutive relationships. In this work, highly resolved unit-cell simulations of flow around an array of horizontal cylinders, arranged in a staggered configuration, are filtered to construct sub-grid, or `filtered', drag models, which can be implemented in coarse-grid simulations. The force on the suspension exerted by the cylinders is comprised of, as expected, a buoyancy contribution, and a kinetic component analogous to fluid drag on a single cylinder. Furthermore, the introduction of tubes also is found to enhance segregation at the scale of the cylinder size, which, in turn, leads to a reduction in the filtered gas-particle drag.

Computational fluid dynamics (CFD), Cylinders, Fil↗

DOE OSTI2013

Particle-scale CO2 adsorption kinetics modeling considering three reaction mechanisms

In the presence of water (H2O), dry and wet adsorptions of carbon dioxide (CO2) and physical adsorption of H2O happen concurrently in a sorbent particle. The three reactions depend on each other and have a complicated, but important, effect on CO2 capturing via a solid sorbent. In this study, transport phenomena in the sorbent were modeled, including the tree reactions, and a numerical solving procedure for the model also was explained. The reaction variable distribution in the sorbent and their average values were calculated, and simulation results were compared with experimental data to validate the proposed model. Some differences, caused by thermodynamic parameters, were observed between them. However, the developed model reasonably simulated the adsorption behaviors of a sorbent. The weight gained by each adsorbed species, CO2 and H2O, is difficult to determine experimentally. It is known that more CO2 can be captured in the presence of water. Still, it is not yet known quantitatively how much more CO2 the sorbent can capture, nor is it known how much dry and wet adsorptions separately account for CO2 capture. This study addresses those questions by modeling CO2 adsorption in a particle and simulating the adsorption process using the model. As adsorption temperature changed into several values, the adsorbed amount of each species was calculated. The captured CO2 in the sorbent particle was compared quantitatively between dry and wet conditions. As the adsorption temperature decreased, wet adsorption increased. However, dry adsorption was reduced.

CO2 capture, Mathematical modeling, Sorbent partic↗

DOE OSTI2013

Gradient Plasticity Model and its Implementation into MARMOT

The influence of strain gradient on deformation behavior of nuclear structural materials, such as body-centered cubic (bcc) iron alloys has been investigated. We have developed and implemented a dislocation based strain gradient crystal plasticity material model. A mesoscale crystal plasticity model for inelastic deformation of metallic material, bcc steel, has been developed and implemented numerically. Continuum Dislocation Dynamics (CDD) with a novel constitutive law based on dislocation density evolution mechanisms was developed to investigate the deformation behaviors of single crystals, as well as polycrystalline materials by coupling CDD and crystal plasticity (CP). The dislocation density evolution law in this model is mechanism-based, with parameters measured from experiments or simulated with lower-length scale models, not an empirical law with parameters back-fitted from the flow curves.

continuous dislocation dynamics↗

DOE OSTI2013

Multi-Phase CFD Modeling of Solid Sorbent Carbon Capture System

Computational fluid dynamics (CFD) simulations are used to investigate a low temperature post-combustion carbon capture reactor. The CFD models are based on a small scale solid sorbent carbon capture reactor design from ADA-ES and Southern Company. The reactor is a fluidized bed design based on a silica-supported amine sorbent. CFD models using both Eulerian-Eulerian and Eulerian-Lagrangian multi-phase modeling methods are developed to investigate the hydrodynamics and adsorption of carbon dioxide in the reactor. Models developed in both FLUENT® and BARRACUDA are presented to explore the strengths and weaknesses of state of the art CFD codes for modeling multi-phase carbon capture reactors. The results of the simulations show that the FLUENT® Eulerian-Lagrangian simulations (DDPM) are unstable for the given reactor design; while the BARRACUDA Eulerian-Lagrangian model is able to simulate the system given appropriate simplifying assumptions. FLUENT® Eulerian-Eulerian simulations also provide a stable solution for the carbon capture reactor given the appropriate simplifying assumptions.

Ryan, Emily M.↗

DOE OSTI2013

Deformation mechanisms of a 20Mn TWIP steel investigated by in situ neutron diffraction and TEM

The deformation mechanisms and associated microstructure changes during tensile loading of an annealed twinning-induced plasticity (TWIP) steel with the chemical composition of Fe–20Mn–3Si–3Al–0.045C (wt.%) were systematically investigated using in situ time-of-flight (TOF) neutron diffraction in combination with postmortem transmission electron microscopy (TEM). The initial microstructure of the investigated alloy consists of equiaxed austenitic grains with the initial α´-phase of ~7% in volume. In addition to dislocation slip, twinning and two kinds of martensitic transformations from the austenite to α´- and epsilon martensites were observed as the main deformation modes during the tensile deformation. In situ neutron diffraction provides a powerful tool to establish the deformation mode map for elucidating the role of different deformation modes in different strain regions. The critical stress is 520 MPa for the martensitic transformation from the austenite to α´-martensite, whereas a higher stress (>600 MPa) is required for actuating the deformation twin and/or the martensitic transformation from -martensite. Both epsilon- and α´-martensites act as the hard phases whereas mechanical twinning contributes to both strength and ductility of the studied steel. TEM observations confirmed that the twinning process was facilitated by the parent grains orientated with <111> or <110> parallel to the loading direction. The nucleation and growth of twins are attributed to the pole and self-generation formation mechanisms, as well as the stair-rod cross-slip mechanism.

in situ neutron diffraction↗

DOE OSTI2013

Surface modification to prevent oxide scale spallation

A surface modification to prevent oxide scale spallation is disclosed. The surface modification includes a ferritic stainless steel substrate having a modified surface. A cross-section of the modified surface exhibits a periodic morphology. The periodic morphology does not exceed a critical buckling length, which is equivalent to the length of a wave attribute observed in the cross section periodic morphology. The modified surface can be created using at least one of the following processes: shot peening, surface blasting and surface grinding. A coating can be applied to the modified surface.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Improved ductility of a transformation-induced-plasticity steel by nanoscale austenite lamellae

TRIP (transformation-induced-plasticity) steel with a chemical composition of 0.19C–0.30Si–1.76Mn–1.52Al (weight percentage, wt.%) have been treated by intercritical annealing and austempering process. The microstructures of the obtained samples consist of the ferrite, the bainite and the retained austenite phase. The volume fractions of the bainite and the retained austenite gradually increase with increasing the temperature of the intercritical annealing. Consequently, significantly different mechanical properties have been observed. The sample annealed at 820°C (for 120s) and partitioned at 400°C (for 300s) has the best combination of ultimate tensile strength (UTS, ~682 MPa) and elongation to failure (~70%) with about 26% of bainitic ferrite plates and 17% retained austenite in its microstructure. The retained austenite has a lamella morphology with 100–300 nm in thickness and 2–5 μm in length. On the contrary, the sample annealed at the same temperature without the partitioning process yields much lower UTS and elongation to failure.

mechanical properties↗

DOE OSTI2013

Predicting the Influence of Pore Characteristics on Ductility of Thin-Walled High Pressure Die Casting Magnesium

In this paper, a two-dimensional microstructure-based finite element modeling method is adopted to investigate the effects of porosity in thin-walled high pressure die casting Mg materials on their ductility. For this purpose, the cross-sections of AM50 and AM60 casting samples are first examined using optical microscope to obtain the overall information on the pore characteristics. The experimentally quantified pore characteristics are then used to generate a series of synthetic microstructures with different pore sizes, pore volume fractions and pore size distributions. Pores are explicitly represented in the synthetic microstructures and meshed out for the subsequent finite element analysis. In the finite element analysis, an intrinsic critical strain value is used for the Mg matrix material, beyond which work-hardening is no longer permissible. With no artificial failure criterion prescribed, ductility levels are predicted for the various microstructures in the form of strain localization. Mesh size effect study is also conducted, from which a mesh size dependent critical strain curve is determined. A concept of scalability of pore size effects is then presented and examined with the use of the mesh size dependent critical strain curve. The results in this study show that, for the regions with lower pore size and lower volume fraction, the ductility generally decreases as the pore size and pore volume fraction increase whereas, for the regions with larger pore size and larger pore volume fraction, other factors such as the mean distance between the pores begin to have some substantial influence on the ductility. The results also indicate that the pore size effects may be scalable for the models with good-representative pore shape and distribution with the use of the mesh size dependent critical strain curve.

Sun, Xin↗

DOE OSTI2013

Multiscale Modeling of Inclusions and Precipitation Hardening in Metal Matrix Composites: Application to Advanced High-Strength Steels

In this study, the strengthening effect of inclusions and precipitates in metals is investigated within a multiscale approach that utilizes models at various length scales, namely, Molecular Mechanics (MM), discrete Dislocation Dynamics (DD), and an Eigenstrain Inclusion Method (EIM). Particularly, precipitates are modeled as hardsoft particles whose stress fields interact with dislocations. The stress field resulting from the elastic mismatch between the particles and the matrix is accounted for through the EIM. While the MM method is employed for the purpose of developing rules for DD for short range interaction between a single dislocation and an inclusion, the DD method is used to predict the strength of the composite resulting from the interaction between ensembles of dislocations and particles. As an application to this method, the mechanical behavior of Advanced High Strength Steel (AHSS) is investigated and the results are then compared to the experimental data. The results show that the finely dispersive precipitates can strengthen the material by pinning the dislocations up to a certain shear stress and retarding the recovery, as well as annihilation of dislocations. The DD results show that strengthening due to nano sized particles is a function of the density and size of the precipitates. This size effect is then explained using a mechanistic model developed based on dislocation-particle interaction.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2013

Effects of Pore Distributions on Ductility of Thin-Walled High Pressure Die-Cast Magnesium

In this paper, a microstructure-based three-dimensional (3D) finite element modeling method is adopted to investigate the effects of porosity in thin-walled high pressure die-cast (HPDC) Magnesium alloys on their ductility. For this purpose, the cross-sections of AM60 casting samples are first examined using optical microscope and X-ray tomography to obtain the general information on the pore distribution features. The experimentally observed pore distribution features are then used to generate a series of synthetic microstructure-based 3D finite element models with different pore volume fractions and pore distribution features. Shear and ductile damage models are adopted in the finite element analyses to induce the fracture by element removal, leading to the prediction of ductility. The results in this study show that the ductility monotonically decreases as the pore volume fraction increases and that the effect of ‘skin region’ on the ductility is noticeable under the condition of same local pore volume fraction in the center region of the sample and its existence can be beneficial for the improvement of ductility. The further synthetic microstructure-based 3D finite element analyses are planned to investigate the effects of pore size and pore size distribution.

Ductility↗

DOE OSTI2013

Effects of Cold Rolling on Microstructure and Mechanical Properties of Fe-30Mn-3Si-4Al-0.093C TWIP Steel

The effects of cold rolling on microstructure evolution and the associated mechanical properties of Fe-30Mn-3Si-4Al-0.093C twinning-induced plasticity (TWIP) steel are examined in this work with reduction rates of 10%, 20%, 30%, 40%, 50%, 60%, and 70%. Through texture analysis and transmission electron microscopy (TEM) observations, it is suggested that slip, mechanical twinning, the interaction between dislocation/twin boundaries (TB), and shear band have influenced the observed mechanical behavior and development of texture. Special components of weak initial textures are preferential for mechanical twinning, resulting in an increase in strain hardening rate. By mechanical twinning, the {111}<112> orientation is rotated into a position at the vicinity of the {110}<001> Goss orientation, and the {552}<115> (Cu-twin) texture is transformed to the {110}<001> orientation. The evolution of texture is closely related to the onset of shear banding resulting from deformation twinning. The sample with 10% cold reduction exhibits a favorable combination of yield strength and ductility, indicating a considerable capacity for energy absorption. With increasing rolling reductions, the deformation of the samples becomes inhomogeneous due to the high anisotropy of the microstructure. The localized shear bands resulting from the excessive cold rolling are detrimental to the ductility of the present TWIP steel.

Shen, Yongfeng↗

DOE OSTI2013

Phase-field simulations of intragranular fission gas bubble evolution in UO2 under post-irradiation thermal annealing

Fission gas bubble is one of evolving microstructures, which affect thermal mechanical properties such as thermo-conductivity, gas release, volume swelling, and cracking, in operating nuclear fuels. Therefore, fundamental understanding of gas bubble evolution kinetics is essential to predict the thermodynamic property and performance changes of fuels. In this work, a generic phasefield model was developed to describe the evolution kinetics of intra-granular fission gas bubbles in UO2 fuels under post-irradiation thermal annealing conditions. Free energy functional and model parameters are evaluated from atomistic simulations and experiments. Critical nuclei size of the gas bubble and gas bubble evolution were simulated. A linear relationship between logarithmic bubble number density and logarithmic mean bubble diameter is predicted which is in a good agreement with experimental data.

Intra-granular gas bubbles evolution↗

DOE OSTI2013

Mechanism-based Representative Volume Elements (RVEs) for Predicting Property Degradations in Multiphase Materials

Quantitative understanding of the evolving thermal-mechanical properties of a multi-phase material hinges upon the availability of quantitative statistically representative microstructure descriptions. Questions then arise as to whether a two-dimensional (2D) or a three-dimensional (3D) representative volume element (RVE) should be considered as the statistically representative microstructure. Although 3D models are more representative than 2D models in general, they are usually computationally expensive and difficult to be reconstructed. In this paper, we evaluate the accuracy of a 2D RVE in predicting the property degradations induced by different degradation mechanisms with the multiphase solid oxide fuel cell (SOFC) anode material as an example. Both 2D and 3D microstructure RVEs of the anodes are adopted to quantify the effects of two different degradation mechanisms: humidity-induced electrochemical degradation and phosphorus poisoning induced structural degradation. The predictions of the 2D model are then compared with the available experimental measurements and the results from the 3D model. It is found that the 2D model, limited by its inability of reproducing the realistic electrical percolation, is unable to accurately predict the degradation of thermo-electrical properties. On the other hand, for the phosphorus poisoning induced structural degradation, both 2D and 3D microstructures yield similar results, indicating that the 2D model is capable of providing computationally efficient yet accurate results for studying the structural degradation within the anodes.

degradation mechanisms↗

DOE OSTI2013

Adaptive multiple super fast simulated annealing for stochastic microstructure reconstruction

Fast image reconstruction from statistical information is critical in image fusion from multimodality chemical imaging instrumentation to create high resolution image with large domain. Stochastic methods have been used widely in image reconstruction from two point correlation function. The main challenge is to increase the efficiency of reconstruction. A novel simulated annealing method is proposed for fast solution of image reconstruction. Combining the advantage of very fast cooling schedules, dynamic adaption and parallelization, the new simulation annealing algorithm increases the efficiencies by several orders of magnitude, making the large domain image fusion feasible.

adaptive multiple super fast simulated annealing↗

DOE OSTI2012

A Sub-grid Model for an Array of Immersed Cylinders in Coarse-grid Multiphase Flow Simulations of a Carbon Capture Device

A post-combustion carbon-capture system utilizing a bubbling fluidized bed of sorbent particles is currently being developed as a part of the Carbon Capture and Simulation Initiative (CCSI) efforts. Adsorption of carbon dioxide (CO2) by these amine based sorbent particles is exothermic and arrays of immersed cylindrical heat transfer tubes are often utilized to maintain the lower temperatures favorable for CO2 capture. In multiphase computational fluid dynamics (CFD) simulations of the full-scale devices, which can be up to 10 m in size, approximately 103 cells are required in each dimension to accurately resolve the cylindrical tubes, which are only a few centimeters in diameter. Since the tubes cannot be resolved explicitly in CFD simulations, alternate methods to account for the influence of these immersed objects need to be developed.

Sarkar, Avik↗

DOE OSTI2012

Tensile Strain Switched Ferromagnetism in Layered NbS2 and NbSe2

Developing approaches to effectively induce and control the magnetic states is critical to the use of magnetic nanostructures in quantum information devices but is still challenging. Here we have demonstrated, by employing the density functional theory calculations, an existence of infinite magnetic sheets with structural integrity and magnetic homogeneity. Examination from a series of transition metal dichalcogenides shows that the biaxial tensile strained NbS2 and NbSe2 structures can be magnetized with a ferromagnetic character due to the competitive effects of through-bond interaction and through-space interaction. The estimated Curie temperatures (387 and 542 K under the 10% strain for NbS2 and NbSe2 structures, respectively) suggest that the unique ferromagnetic character can be achieved above room temperature. The self-exchange of population between 4d orbitals of Nb atom that leads to the exchange splitting is the mechanism behind the transition of the spin moment. The induced magnetic moments can be significantly enhanced by the tensile strain, even giving rise to half-metallic character with the strong spin polarization around the Fermi level. Given the recent progress that the desired strain can be achieved on two-dimensional nanostructures, such as graphene and BN layer in a controlled way, we believe that our calculated results are suitable for experimental verification and implementation opening a new path to explore the spintronics in pristine two-dimensional nanostructures.

biaxial strain↗