Coupling covariance matrix adaptation with continuum modeling for determination of kinetic parameters associated with electrochemical CO2 reduction
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The original version of this Article omitted DMR-1420570 from the Acknowledgements. This has now been corrected in both the PDF and HTML versions of the Article.
We report as glass batch is charged into an electric melter, a cold cap forms on the glass melt surface. Heat transfer to the cold cap from the molten glass below and the melter atmosphere above determines the melting rate. A mathematical model of the cold cap and the experimental kinetic data of the feed-to-glass conversion that were collected for several simulated low-activity and high-level waste melter feeds allowed us to develop relationships between the internal structure of the cold cap, its properties, its thickness, and the internal heat transfer. This contribution shows the distribution of major crystalline phases and the cumulative evolution of gases within the cold cap. It also examines the temperature, conversion degree, and heating rate the melter feed is experiencing during the passage through the cold cap and their effects on the cold-cap bottom temperature and morphology, which are important for the computational fluid dynamics simulations of melters.
Singular traumatic insults, such as bone fracture, typically initiate an appropriate immune response necessary to restore the host to pre-insult homeostasis with limited damage to self. However, multiple concurrent insults, such as a combination of fracture, blunt force trauma, and burns (polytrauma), are clinically perceived to result in abnormal immune response leading to inadequate healing and resolution. To investigate this phenomenon, we created a model rat model of polytrauma. To investigate relationship between polytrauma and delayed healing, we created a novel model of polytrauma in a rat which encompassed a 3-mm osteotomy, blunt chest trauma, and full-thickness scald burn. Healing outcomes were determined at 5 weeks where the degree of bone formation at the osteotomy site of polytrauma animals was compared to osteotomy only animals (OST). We observed significant differences in the bone volume fraction between polytrauma and OST animals indicating that polytrauma negatively effects wound healing. Polytrauma animals also displayed a significant decrease in their ability to return to pre-injury weight compared to osteotomy animals. Polytrauma animals also exhibited significantly altered gene expression in osteogenic pathways as well as the innate and adaptive immune response. Perturbed inflammation was observed in the polytrauma group compared to the osteotomy group as evidenced by significantly altered white blood cell (WBC) profiles and significantly elevated plasma high-mobility group box 1 protein (HMGB1) at 6 and 24 h post-trauma. Conversely, polytrauma animals exhibited significantly lower concentrations of plasma TNF-alpha (TNF-α) and interleukin 6 (IL-6) at 72 h post-injury compared to OST. Following polytrauma with burn injury, the local and systemic immune response is divergent from the immune response following a less severe singular injury (osteotomy). This altered immune response that follows was associated with a reduced capacity for wound healing.
We need to decide how to update mass fractions with time. We need to know how the material reacts on these new mass fractions in addition to the updated specific volume and internal energy from the main code.
Equations for predicting kinetic temperature of aerospace environment from 100 to 60,000 kilometers above earth surface
A three-dimensional computer code, KIVA, is being modified to include state-of-the-art submodels for diesel engine flow and combustion. Improved and/or new submodels which have already been implemented and previously reported are: wall heat transfer with unsteadiness and compressibility, laminar-turbulent characteristic time combustion with unburned HC and Zeldo'vich NO(x), and spray/wall impingement with rebounding and sliding drops. Progress on the implementation of improved spray drop drag and drop breakup models, the formulation and testing of a multistep kinetics ignition model, and preliminary soot modeling results are described. In addition, the use of a block structured version of KIVA to model the intake flow process is described. A grid generation scheme was developed for modeling realistic (complex) engine geometries, and computations were made of intake flow in the ports and combustion chamber of a two-intake-value engine. The research also involves the use of the code to assess the effects of subprocesses on diesel engine performance. The accuracy of the predictions is being tested by comparisons with engine experiments. To date, comparisons were made with measured engine cylinder pressure, temperature and heat flux data, and the model results are in good agreement with the experiments. Work is in progress that will allow validation of in-cylinder flow and soot formation predictions. An engine test facility is described that is being used to provide the needed validation data. Test results were obtained showing the effect of injection rate and split injections on engine performance and emissions.
The GEM 2008 modeling challenge efforts are expanding beyond comparing in-situ measurements in the magnetosphere and ionosphere to include the computation of indices to be compared. The Dst index measures the largest deviations of the horizontal magnetic field at 4 equatorial magnetometers from the quiet-time background field and is commonly used to track the strength of the magnetic disturbance of the magnetosphere during storms. Models can calculate a proxy Dst index in various ways, including using the Dessler-Parker Sckopke relation and the energy of the ring current and Biot-Savart integration of electric currents in the magnetosphere. The GEM modeling challenge investigates 4 space weather events and we compare models available at CCMC against each other and the observed values of Ost. Models used include SWMF/BATSRUS, OpenGGCM, LFM, GUMICS (3D magnetosphere MHD models), Fok-RC, CRCM, RAM-SCB (kinetic drift models of the ring current), WINDMI (magnetosphere-ionosphere electric circuit model), and predictions based on an impulse response function (IRF) model and analytic coupling functions with inputs of solar wind data. In addition to the analysis of model-observation comparisons we look at the way Dst is computed in global magnetosphere models. The default value of Dst computed by the SWMF model is for Bz the Earth's center. In addition to this, we present results obtained at different locations on the Earth's surface. We choose equatorial locations at local noon, dusk (18:00 hours), midnight and dawn (6:00 hours). The different virtual observatory locations reveal the variation around the earth-centered Dst value resulting from the distribution of electric currents in the magnetosphere during different phases of a storm.
The spread of flames over the surface of solid combustible materials is affected by the environmental conditions. Variables such as flow velocity, oxygen concentration, ambient pressure, partial gravity or microgravity, may change the material flammability and influence the fire dynamics. This is an important fire safety issue for space exploration vehicles and space habitats which will very likely have different environments than those currently used on the International Space Station, such as reduced pressure and enriched oxygen concentration (SEA). However, testing experimentally the materials to be used and qualified for space exploration under these conditions is a difficult and expensive task. Here, numerical modeling is used to understand the dominant physico-chemical processes on the concurrent flame spread over thin fabrics under reduced ambient pressure (and in turn, buoyancy) and variable gravitational conditions. The numerical model uses the Fire Dynamics Simulator (FDS6) code with a single-step Arrhenius reaction rate for the solid phase decomposition. Different models are tested for the gas phase combustion kinetics. The model results are validated with experimental results obtained at similar reduced ambient pressure and flow conditions at 1 g. It is shown that as ambient pressure is reduced the flame spread rate over a thin fabric is also reduced, both experimentally and numerically. Numerical results are compared to an analytical approach previously developed to explain the experimental trends. Further interpretation of the model results provides information regarding the physics of the process and how they are affected by the lower pressure environments and gravity conditions. The results of this work provide guidance for potential on-earth testing for fire safety design in spacecraft and space habitats.
The spread of flames over the surface of solid combustible materials is affected by the environmental conditions. Variables such as flow velocity, oxygen concentration, ambient pressure, partial gravity or microgravity, may change the material flammability and influence the fire dynamics. This is an important fire safety issue for space exploration vehicles and space habitats which will very likely have different environments than those currently used on the International Space Station, such as reduced pressure and enriched oxygen concentration (SEA). However, testing experimentally the materials to be used and qualified for space exploration under these conditions is a difficult and expensive task. Here, numerical modeling is used to understand the dominant physico-chemical processes on the concurrent flame spread over thin fabrics under reduced ambient pressure (and in turn, buoyancy) and variable gravitational conditions. The numerical model uses the Fire Dynamics Simulator (FDS6) code with a single-step Arrhenius reaction rate for the solid phase decomposition. Different models are tested for the gas phase combustion kinetics. The model results are validated with experimental results obtained at similar reduced ambient pressure and flow conditions at 1 g. It is shown that as ambient pressure is reduced the flame spread rate over a thin fabric is also reduced, both experimentally and numerically. Numerical results are compared to an analytical approach previously developed to explain the experimental trends. Further interpretation of the model results provides information regarding the physics of the process and how they are affected by the lower pressure environments and gravity conditions. The results of this work provide guidance for potential on-earth testing for fire safety design in spacecraft and space habitats.
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Flexible body modeling presents a large challenge in the development of simulations to aid in design of flight control systems for launch and landing vehicles. Typically, the flexible body model is not a single continuous model but are rather discrete sets of Linear Time Invariant (LTI) Finite Element Models (FEM) incremented by propellant levels. This introduces the problem of smoothly transitioning modal and physical states of the vehicle when switching from one FEM to the next. This paper introduces a new approach to optimally transition flexible body states with weighted least squares, building off previous methods.
Flexible body modeling presents a large challenge in the development of simulations to aid in design of flight control systems for launch and landing vehicles. Typically, the flexible body model is not a single continuous model but are rather discrete sets of Linear Time Invariant (LTI) Finite Element Models (FEM) incremented by propellant levels. This introduces the problem of smoothly transitioning modal and physical states of the vehicle when switching from one FEM to the next. This paper introduces a new approach to optimally transition flexible body states with weighted least squares, building off previous methods.
We present non-perturbative numerical relativity simulations of slowly contracting spacetimes in which the scalar field driving slow contraction is coupled to a second scalar field through an exponential non-linear σ model-type kinetic interaction. These models are important because they can generate a nearly scale-invariant spectrum of super-Hubble density fluctuations fully consistent with cosmic microwave background observations. We show that the non-linear evolution rapidly approaches a homogeneous, isotropic and flat Friedmann-Robertson-Walker (FRW) geometry for a wide range of inhomogeneous and anisotropic initial conditions. Ultimately, we find, the kinetic coupling causes the evolution to deflect away from flat FRW and towards a novel Kasner-like stationary point, but in general this occurs on time scales that are too long to be observationally relevant.
Carbon–nitrogen interaction reactions play an important role in governing the reactivity of ammonia blended fuels. However, there remains uncertainties regarding their detailed reaction pathways and rate constants, hampering the development of high-fidelity chemical kinetic models. In this study, the kinetics of ĊH 3 + ṄH 2 , a key C–N interaction reaction in ammonia/methane blend combustion have been investigated. The potential energy surface has been explored using the high-level ANL0F method, yielding highly accurate stationary point energies that agree with ATcT values within 0.1 kcal mol –1 . Variable reaction coordinate transition state theory is used to treat the barrierless association and decomposition reaction channels, based on directly sampled radical-radical interaction energies at the CASPT2-F12(2e,2o)/cc-pVTZ-F12 level of theory. The minimum transitional mode numbers of states obtained are then coupled with the RRKM/master equation to calculate temperature- and pressure-dependent rate constants. Our a priori calculations capture available experimental measurements from the literature very well. The calculated rate constants have been incorporated into an NH 3 /CH 4 chemical kinetic model currently under development at the University of Galway. The effect of the updated kinetic data for ĊH 3 + ṄH 2 on model predicted NH 3 /CH 4 fuel reactivity is elucidated.
Here we study Fermi-Hubbard models with kinetically constrained dynamics that conserves both total particle number and total center of mass, a situation that arises when interacting fermions are placed in strongly tilted optical lattices. Through a combination of analytics and numerics, we show how the kinetic constraints stabilize an exotic non-Fermi liquid phase described by fermions coupled to a gapless bosonic field, which in several respects mimics a dynamical gauge field. This offers a novel route towards the study of non-Fermi liquid phases in the precision environments afforded by ultracold atom platforms.