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At least 973 records · Page 54

Cell-free Scaled Production and Adjuvant Addition to a Recombinant Major Outer Membrane Protein from Chlamydia muridarum for Vaccine Development

Subunit vaccines offer advantages over more traditional inactivated or attenuated whole-cell-derived vaccines in safety, stability, and standard manufacturing. To achieve an effective protein-based subunit vaccine, the protein antigen often needs to adopt a native-like conformation. This is particularly important for pathogensurface antigens that are membrane-bound proteins. Cell-free methods have been successfully used to produce correctly folded functional membrane protein through the co-translation of nanolipoprotein particles (NLPs), commonly known as nanodiscs. This strategy can be used to produce subunit vaccines consisting of membrane proteins in a lipid-bound environment. However, cell-free protein production is often limited to small scale (<1 mL). The amount of protein produced in small-scale production runs is usually sufficient for biochemical and biophysical studies. However, the cell-free process needs to be scaled up, optimized, and carefully tested to obtain enough protein for vaccine studies in animal models. Other processes involved in vaccine production, such as purification, adjuvant addition, and lyophilization, need to be optimized in parallel. This paper reports the development of a scaled-up protocol to express, purify, and formulate a membrane-bound protein subunit vaccine

59 BASIC BIOLOGICAL SCIENCES↗

Parallel Load Balancing for Adaptive Unstructured Meshes

Mesh adaption is a powerful tool for efficient unstructured-grid computations but causes load imbalance among processors on a parallel machine. We describe a novel method to dynamically balance the processor workloads with a global view. Mesh question, repartitioning, processor assignment, and remapping are critical components of the framework that must be accomplished rapidly and efficiently so as not to cause a significant overhead to the numerical simulation. A data redistribution model will also be presented that predicts the remapping cost. This model is required to determine whether the gain from a balanced workload distribution offsets the cost of data movement. Results presented will demonstrate that this is an effective dynamic load balancing strategy which remains viable on a large number of processors.

Biswas, Rupak↗

Peptide programming of supramolecular vinylidene fluoride ferroelectric phases

Ferroelectric structures have spontaneous macroscopic polarization that can be inverted using external electric fields and have potential applications including information storage, energy transduction, ultralow-power nanoelectronics and biomedical devices. These functions would benefit from nanoscale control of ferroelectric structure, the ability to switch polarization with lower applied fields (low coercive field) and biocompatibility. Soft ferroelectrics based on poly(vinylidene fluoride) (PVDF) have a thermodynamically unstable ferroelectric phase in the homopolymer, complex semi-crystalline structures, and high coercive fields. Here, in this work, we report on ferroelectric materials formed by water-soluble molecules containing only six VDF repeating units covalently conjugated to a tetrapeptide, with the propensity to assemble into the β-sheet structures that are ubiquitous in proteins. This led to the discovery of ribbon-shaped ferroelectric supramolecular assemblies that are thermodynamically stable with their long axes parallel to both the preferred hydrogen-bonding direction of β-sheets and the bistable polar axes of VDF hexamers. Relative to a commonly used ferroelectric copolymer, the biomolecular assemblies exhibit a coercive field that is two orders of magnitude lower, as the result of supramolecular dynamics, and a similar level of remnant polarization, despite having a peptide content of 49 wt%. Furthermore, the Curie temperature of the assemblies is about 40 °C higher than that of a copolymer containing a similar amount of VDF. This supramolecular system was created using a biologically inspired strategy that is attractive in terms of sustainability and that could lead to new functions for soft ferroelectrics.

36 MATERIALS SCIENCE↗

Automation of Data Collection Methods for Online Monitoring of Nuclear Power Plants

Maintenance activities in the United States nuclear power industry are mainly centered on preventive and corrective maintenance. Predictive maintenance, which is a variable time basis maintenance strategy that is dependent on the condition of the equipment, is less utilized but potentially more effective. In the current maintenance practices, the nuclear power plants rely on manual processes to supply information to a human decision making process. The plants have several processes that generate information that is not typically used beyond the intended target for collecting that information. This information is a source of data that is manually collected by labor intensive tasks. The data is therefore expensive to collect, yet limited in use. The industry has realized the opportunity present in reducing the labor intensive tasks by automating them and increasing the uses of the data collected by either developing advanced predictive maintenance methods using data-driven decision making that could span from trending to machine learning and artificial intelligence. This shift in maintenance strategy may result in high cost saving impact. In addition to reducing labor requirements and frequency of maintenance activities, this shift in strategy will reduce the materials portion of the operations and maintenance cost as well. The aim of this specific effort is to focus on the automation of data collection process. It is part of a series of planned efforts to target multiple elements of migrating the current preventive maintenance approach in nuclear power plants to a data-driven approach. These elements include data collection, management, analysis, visualization, in addition to value analysis and change enabling. The other five elements of migration were not considered because they are planned to be explicitly studied in multiple parallel efforts. Challenges including regulations requirements or limitations are planned in a future effort that focuses on change enabling. The risk and benefit/cost of the approach shift is planned in another effort targeted towards value. The storage, communication, computational power, data architecture, and protection are part of the information infrastructure and are planned in dedicated data management effort. The best means to present the data for assisted human decision making is planned in a data visualization effort. The data interpretation and patterns recognition for machine decision making is planned through multiple efforts in data analytics over the following years. This work identified seventeen data sources collection methods in nuclear power plants that could be automated for an integrated data platform that enables comprehensive and informed decision making. For each of the identified seventeen data sources, the base, modern, and state of the art states were described. The current state of data collection used by most utilities was identified as the "base state". The current achievable state was identified as the "modern state", a state that has either been achieved by at least some US utilities or in other industries. The future state that requires research and development to reach was identified as the "state of the art" state. The described states used an out-of-the-box thinking approach. This effort found that there is a hug potential for task automation and data fidelity improvements by evolving the current industry data collection methods. The majority of the processes analyzed were found to be manual and labor intensive and fell in the base state. As a result, the modern state often targeted reducing the manual logging efforts by using electronic and semi-intelligent means or complementing the work with sensors and mobile or fixed technologies that can reduce the demand of labor activities. The state of the art state involved applications advanced methods of data correlation, data mining, and machine learning along with increasing the spatial distribution and fidelity of data, coupling multiple data sources, and enabling the use of sophisticated mobile devices and machine comprehension methods.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Single pot catalyst strategy to branched products via adhesive isomerization and hydrocracking of polyethylene over platinum tungstated zirconia

Hydrocracking is an insufficiently explored route for chemical recycling of plastics waste. Platinum tungstated zirconia (Pt-WZr) was used in a batch reactor at low temperatures of 250 °C and 30 bar H 2 pressure for 1-24 h reaction times using low-density polyethylene (LDPE, M w ~76 kDa). We find Pt-WZr is a bifunctional catalyst for LDPE hydrocracking leading to higher value branched fuel- and lubricant-ranged alkanes. Here we demonstrate that the catalyst metal-to-acid site molar ratio (MAB) shifts the product distribution to larger cracked products and increases the isomerization degree in the residual polymer. We propose a new adhesive isomerization mechanism between the metal and Brønsted acid sites in parallel with slow polymer chain cracking, caused by competitive adsorption of the polymer over the liquid products and stereochemical hindrance of methines. This study provides a blueprint on how to engineer effective catalysts for hydrocracking polyolefin plastic wastes using the MAB as a catalyst descriptor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Strategies for Energy-Efficient Resource Management of Hybrid Programming Models

Many scientific applications are programmed using hybrid programming models that use both message passing and shared memory, due to the increasing prevalence of large-scale systems with multicore, multisocket nodes. Previous work has shown that energy efficiency can be improved using software-controlled execution schemes that consider both the programming model and the power-aware execution capabilities of the system. However, such approaches have focused on identifying optimal resource utilization for one programming model, either shared memory or message passing, in isolation. The potential solution space, thus the challenge, increases substantially when optimizing hybrid models since the possible resource configurations increase exponentially. Nonetheless, with the accelerating adoption of hybrid programming models, we increasingly need improved energy efficiency in hybrid parallel applications on large-scale systems. In this work, we present new software-controlled execution schemes that consider the effects of dynamic concurrency throttling (DCT) and dynamic voltage and frequency scaling (DVFS) in the context of hybrid programming models. Specifically, we present predictive models and novel algorithms based on statistical analysis that anticipate application power and time requirements under different concurrency and frequency configurations. Furthermore, we apply our models and methods to the NPB MZ benchmarks and selected applications from the ASC Sequoia codes. Overall, we achieve substantial energy savings (8.74 percent on average and up to 13.8 percent) with some performance gain (up to 7.5 percent) or negligible performance loss.

97 MATHEMATICS AND COMPUTING↗

Comparisons of RELAP5-3D Analyses to Experimental Data from the Natural Convection Shutdown Heat Removal Test Facility

The Reactor Cavity Cooling System (RCCS) is an important passive safety system being incorporated into the overall safety strategy for high temperature advanced reactor concepts such as the High Temperature Gas- Cooled Reactors (HTGR). The Natural Convection Shutdown Heat Removal Test Facility (NSTF) at Argonne National Laboratory (Argonne) reflects a 1/2-scale model of the primary features of one conceptual air-cooled RCCS design. The project conducts ex-vessel, passive heat removal experiments in support of Department of Energy Office of Nuclear Energy’s Advanced Reactor Technology (ART) program, while also generating data for code validation purposes. While experiments are being conducted at the NSTF to evaluate the feasibility of the passive RCCS, parallel modeling and simulation efforts are ongoing to support the design, fabrication, and operation of these natural convection systems. Both system-level and high fidelity computational fluid dynamics (CFD) analyses were performed to gain a complete understanding of the complex flow and heat transfer phenomena in natural convection systems. This paper provides a summary of the RELAP5-3D NSTF model development efforts and provides comparisons between simulation results and experimental data from the NSTF. Overall, the simulation results compared favorably to the experimental data, however, further analyses need to be conducted to investigate any identified differences.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Isoliquiritigenin, a flavonoid from licorice, blocks M2 macrophage polarization in colitis-associated tumorigenesis through downregulating PGE{sub 2} and IL-6

M2 macrophage polarization is implicated in colorectal cancer development. Isoliquiritigenin (ISL), a flavonoid from licorice, has been reported to prevent azoxymethane (AOM) induced colon carcinogenesis in animal models. Here, in a mouse model of colitis-associated tumorigenesis induced by AOM/dextran sodium sulfate (DSS), we investigated the chemopreventive effects of ISL and its mechanisms of action. Mice were treated with AOM/DSS and randomized to receive either vehicle or ISL (3, 15 and 75 mg/kg). Tumor load, histology, immunohistochemistry, and gene and protein expressions were determined. Intragastric administration of ISL for 12 weeks significantly decreased colon cancer incidence, multiplicity and tumor size by 60%, 55.4% and 42.6%, respectively. Moreover, ISL inhibited M2 macrophage polarization. Such changes were accompanied by downregulation of PGE{sub 2} and IL-6 signaling. Importantly, depletion of macrophages by clodronate (Clod) or zoledronic acid (ZA) reversed the effects of ISL. In parallel, in vitro studies also demonstrated that ISL limited the M2 polarization of RAW264.7 cells and mouse peritoneal macrophages with concomitant inactivation of PGE{sub 2}/PPARδ and IL-6/STAT3 signaling. Conversely, exogenous addition of PGE{sub 2} or IL-6, or overexpression of constitutively active STAT3 reversed ISL-mediated inhibition of M2 macrophage polarization. In summary, dietary flavonoid ISL effectively inhibits colitis-associated tumorigenesis through hampering M2 macrophage polarization mediated by the interplay between PGE{sub 2} and IL-6. Thus, inhibition of M2 macrophage polarization is likely to represent a promising strategy for chemoprevention of colorectal cancer. - Highlights: • Isoliquiritigenin (ISL) prevents colitis-associated tumorigenesis. • ISL inhibits M2 macrophage polarization in vivo and in vitro. • ISL inhibits PGE{sub 2} and IL-6 signaling in colitis-associated tumorigenesis. • ISL may be an attractive candidate agent for chemoprevention of colorectal cancer.

60 APPLIED LIFE SCIENCES↗

Simulations of future particle accelerators: issues and mitigations

The ever increasing demands placed upon machine performance have resulted in the need for more comprehensive particle accelerator modeling. Computer simulations are key to the success of particle accelerators. Many aspects of particle accelerators rely on computer modeling at some point, sometimes requiring complex simulation tools and massively parallel supercomputing. Examples include the modeling of beams at extreme intensities and densities (toward the quantum degeneracy limit), and with ultra-fine control (down to the level of individual particles). In the future, adaptively tuned models might also be relied upon to provide beam measurements beyond the resolution of existing diagnostics. Much time and effort has been put into creating accelerator software tools, some of which are highly successful. However, there are also shortcomings such as the general inability of existing software to be easily modified to meet changing simulation needs. In this paper possible mitigating strategies are discussed for issues faced by the accelerator community as it endeavors to produce better and more comprehensive modeling tools. This includes lack of coordination between code developers, lack of standards to make codes portable and/or reusable, lack of documentation, among others.

43 PARTICLE ACCELERATORS↗

Task mapping for non-contiguous allocations.

This paper examines task mapping algorithms for non-contiguously allocated parallel jobs. Several studies have shown that task placement affects job running time for both contiguously and non-contiguously allocated jobs. Traditionally, work on task mapping either uses a very general model where the job has an arbitrary communication pattern or assumes that jobs are allocated contiguously, making them completely isolated from each other. A middle ground between these two cases is the mapping problem for non-contiguous jobs having a specific communication pattern. We propose several task mapping algorithms for jobs with a stencil communication pattern and evaluate them using experiments and simulations. Our strategies improve the running time of a MiniApp by as much as 30% over a baseline strategy. Furthermore, this improvement increases markedly with the job size, demonstrating the importance of task mapping as systems grow toward exascale.

Leung, Vitus Joseph↗

Multilevel acceleration of scattering-source iterations with application to electron transport

Acceleration/preconditioning strategies available in the SCEPTRE radiation transport code are described. A flexible transport synthetic acceleration (TSA) algorithm that uses a low-order discrete-ordinates (S N ) or spherical-harmonics (P N ) solve to accelerate convergence of a high-order S N source-iteration (SI) solve is described. Convergence of the low-order solves can be further accelerated by applying off-the-shelf incomplete-factorization or algebraic-multigrid methods. Also available is an algorithm that uses a generalized minimum residual (GMRES) iterative method rather than SI for convergence, using a parallel sweep-based solver to build up a Krylov subspace. TSA has been applied as a preconditioner to accelerate the convergence of the GMRES iterations. The methods are applied to several problems involving electron transport and problems with artificial cross sections with large scattering ratios. These methods were compared and evaluated by considering material discontinuities and scattering anisotropy. Observed accelerations obtained are highly problem dependent, but speedup factors around 10 have been observed in typical applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Recalcitrant carbohydrates after enzymatic hydrolysis of pretreated lignocellulosic biomass

To reduce the cost of the enzymes for the hydrolysis of lignocellulosic biomass, two main strategies have been followed: one, the reduction of enzyme dosing by the use of more efficient and stable enzymatic cocktails; another, to include accessory enzymes in the cocktails to increase yields by reducing the recalcitrant carbohydrate fraction remaining at the end of the process. To guide this second strategy, we have explored the chemical bond composition of different fractions of recalcitrant carbohydrates after enzymatic hydrolysis. As a result, two lignocellulosic feedstocks of relevance for the biofuels industry have been analyzed, corn stover and sugarcane straw. On comparing the composition of chemical bonds of the starting pretreated material with samples after standard and forced hydrolysis (with enzyme overdosing), we obtained similar sugar and chemical bond composition. In conclusion, this suggests that the current enzymatic cocktails bear the set of enzymes needed to hydrolyze these feedstocks. From our point of view, the results show the need for a parallel fine-tuning of the enzymatic cocktails with the pretreatment process to maximize sugar release yield.

09 BIOMASS FUELS↗

Administration of H-Prize Final Report

The Hydrogen Education Foundation (HEF) administrated the H-Prize, a program authorized by Congress in 2007 to incentivize innovative technology development in the hydrogen and fuel cell sector. Under this authorization, DOE allocated $\$$1 million for one Prize. DOE selected HEF competitively in 2008 to administer the competition, perform fundraising activities to develop a robust prize program, and perform marketing and communications, from 2008 to 2017. HEF administered two H-Prize competitions for DOE, the first for development of hydrogen storage materials for use on board fuel cell electric vehicles, and the second for a home or community sized hydrogen fueling system. HEF marketed the competitions through industry channels, at industry meetings, a specialized website and press releases to obtain entrants to the competitions. HEF provided assistance to the DOE for development of the judging criteria, and administered the judging and the final decision processes. In parallel, HEF sought additional prize funding from industry and foundations to expand the number of potential competitions and the amount of future prizes, consistent with the Congressional authorization of H-Prize. The first prize sought the development of a hydrogen storage material that could meet DOE’s criteria for onboard storage. This competition did not achieve any entrants that met the requirements. The second prize was for a small-scale hydrogen fueling system. The $\$$1 million prize was awarded to the industry consortium SimpleFuel for their home hydrogen refueling system. HEF executed a three-pronged strategy for raising funds to expand the competitions through private (non-public) funding – corporate contributions consistent with company interests; foundation contributions consistent with their goals; and individual contributions, principally through the United Way Campaigns. For a variety of reasons, HEF did not achieve the envisioned fundraising goals, which made it difficult to achieve the excitement originally envisioned by the H-Prize Congressional authors. Originally planned as a multi-year, multi-prize competition, an expansion of H-Prize to additional competitions with potentially larger awards did not happen. Prize competitions remain a useful way to stimulate technological innovation by researchers and product developers. Creating excitement through topic selection and harmony with important and achievable energy goals that inspire both applicants and their development work, and prize funders, is key.

08 HYDROGEN↗

Modular techniques for dynamic fault-tree analysis

It is noted that current approaches used to assess the dependability of complex systems such as Space Station Freedom and the Air Traffic Control System are incapable of handling the size and complexity of these highly integrated designs. A novel technique for modeling such systems which is built upon current techniques in Markov theory and combinatorial analysis is described. It enables the development of a hierarchical representation of system behavior which is more flexible than either technique alone. A solution strategy which is based on an object-oriented approach to model representation and evaluation is discussed. The technique is virtually transparent to the user since the fault tree models can be built graphically and the objects defined automatically. The tree modularization procedure allows the two model types, Markov and combinatoric, to coexist and does not require that the entire fault tree be translated to a Markov chain for evaluation. This effectively reduces the size of the Markov chain required and enables solutions with less truncation, making analysis of longer mission times possible. Using the fault-tolerant parallel processor as an example, a model is built and solved for a specific mission scenario and the solution approach is illustrated in detail.

Patterson-Hine, F. A.↗

NASA Space Launch System Operations Outlook

The National Aeronautics and Space Administration's (NASA) Space Launch System (SLS) Program, managed at the Marshall Space Flight Center (MSFC), is working with the Ground Systems Development and Operations (GSDO) Program, based at the Kennedy Space Center (KSC), to deliver a new safe, affordable, and sustainable capability for human and scientific exploration beyond Earth's orbit (BEO). Larger than the Saturn V Moon rocket, SLS will provide 10 percent more thrust at liftoff in its initial 70 metric ton (t) configuration and 20 percent more in its evolved 130-t configuration. The primary mission of the SLS rocket will be to launch astronauts to deep space destinations in the Orion Multi-Purpose Crew Vehicle (MPCV), also in development and managed by the Johnson Space Center. Several high-priority science missions also may benefit from the increased payload volume and reduced trip times offered by this powerful, versatile rocket. Reducing the life-cycle costs for NASA's space transportation flagship will maximize the exploration and scientific discovery returned from the taxpayer's investment. To that end, decisions made during development of SLS and associated systems will impact the nation's space exploration capabilities for decades. This paper will provide an update to the operations strategy presented at SpaceOps 2012. It will focus on: 1) Preparations to streamline the processing flow and infrastructure needed to produce and launch the world's largest rocket (i.e., through incorporation and modification of proven, heritage systems into the vehicle and ground systems); 2) Implementation of a lean approach to reachback support of hardware manufacturing, green-run testing, and launch site processing and activities; and 3) Partnering between the vehicle design and operations communities on state-ofthe- art predictive operations analysis techniques. An example of innovation is testing the integrated vehicle at the processing facility in parallel, rather than sequentially, saving both time and money. These themes are accomplished under the context of a new cross-program integration model that emphasizes peer-to-peer accountability and collaboration towards a common, shared goal. Utilizing the lessons learned through 50 years of human space flight experience, SLS is assigning the right number of people from appropriate backgrounds, providing them the right tools, and exercising the right processes for the job. The result will be a powerful, versatile, and capable heavy-lift, human-rated asset for the future human and scientific exploration of space.

Hefner, William Keith↗

A New Physics-Based Modeling of Multiple Non-Planar Hydraulic Fractures Propagation

Because of the low permeability in shale plays, closely spaced hydraulic fractures and multilateral horizontal wells are generally required to improve production. Therefore, understanding the potential fracture interaction and stress evolution is critical in optimizing fracture/well design and completion strategy in multi-stage horizontal wells. In this paper, a novel fully coupled reservoir flow and geomechanics model based on the dual-lattice system is developed to simulate multiple non-planar fractures propagation. The numerical model from Discrete Element Method (DEM) is used to simulate the mechanics of fracture propagations and interactions, while a conjugate irregular lattice network is generated to represent fluid flow in both fractures and formation. The fluid flow in the formation is controlled by Darcy’s law, but within fractures it is simulated by using cubic law for laminar flow through parallel plates. Initiation, growth and coalescence of the microcracks will lead to the generation of macroscopic fractures, which is explicitly mimicked by failure and removal of bonds between particles from the discrete element network. We investigate the fracture propagation path in both homogeneous and heterogeneous reservoirs using the simulator developed. Stress shadow caused by the transverse fracture will change the orientation of principal stress in the fracture neighborhood, which may inhibit or alter the growth direction of nearby fracture clusters. However, the initial in-situ stress anisotropy often helps overcome this phenomenon. Under large in-situ stress anisotropy, the hydraulic fractures are more likely to propagate in a direction that is perpendicular to the minimum horizontal stress. Under small in-situ stress anisotropy, there is a greater chance for fractures from nearby clusters to merge with each other. Then, we examine the differences in fracture geometry caused by fracturing in cemented or uncemented wellbore. Moreover, the impact of intrinsic reservoir heterogeneity caused by the rock fabric and mineralogy on fracture nucleation and propagation paths is examined through a three-layered reservoir. Finally, we apply the method to a realistic heterogeneous dataset.

02 PETROLEUM↗

A Rotational Control in Medium-Voltage Modular Solid-State Transformer-Based Converter System

This article presents a novel control strategy to significantly reduce the high-frequency transformer loss in a modular solid-state transformer (SST) based converter system. The modular SST design is based on an ac-dc power-electronic building block comprised of an H-bridge at the ac input and a bidirectional soft-switching isolated dc-dc converter with a medium-voltage insulated high-frequency transformer. The ac terminals of input H-bridges are connected in series and directly coupled to the medium-voltage ac line, while the output dc terminals are all connected in parallel at a low voltage. The key innovation described in this paper, without sacrificing the output performance, is the control scheme that reduces core and winding losses associated with the dc-dc resonant stage by turning off the selected dc-dc converters in synchronism with the line voltage. The prototype for the test described in this paper is based on a modular SST where each module is rated at 50 kVA, with a 200 kHz transformer using 1.7 kV silicon carbide discrete mosfets, but the described control concepts are more broadly applicable to similar topologies.

42 ENGINEERING↗

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO). PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Material Response↗