Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance
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Pramanik, Chandrani↗
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Growth and characterization of In{sub X}Ga{sub 1-X}N/GaN single quantum well prepared by MOCVD
The InGaN/GaN SQW structures were grown on c-plane sapphire substrate using metal-organic chemical vapor deposition (MOCVD). The thickness and indium composition of the InGaN was determined by HRXRD. From simulation fit the composition of indium was found to be 10% and thickness was around 5nm and 10nm. The Photoluminescence emission was found to be shifited towards lower wavelength as 479nm, 440nm on increasing the thickness. The photoluminescence intensity was degrades with increases of InGaN thickness. Atomic force microscopy studies were also carried out and the results are discussed in detail.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Finite Element Simulation of Compression Molding of Woven Fabric Carbon Fiber/Epoxy Composites: Part I Material Model Development
Woven fabric carbon fiber/epoxy composites made through compression molding are one of the promising choices of material for the vehicle light-weighting strategy. Previous studies have shown that the processing conditions can have substantial influence on the performance of this type of the material. Therefore the optimization of the compression molding process is of great importance to the manufacturing practice. An efficient way to achieve the optimized design of this process would be through conducting finite element (FE) simulations of compression molding for woven fabric carbon fiber/epoxy composites. However, performing such simulation remains a challenging task for FE as multiple types of physics are involved during the compression molding process, including the epoxy resin curing and the complex mechanical behavior of woven fabric structure. In the present study, the FE simulation of the compression molding process of resin based woven fabric composites at continuum level is conducted, which is enabled by the implementation of an integrated material modeling methodology in LS-Dyna. Specifically, the chemo-thermo-mechanical problem of compression molding is solved through the coupling of three material models, i.e., one thermal model for temperature history in the resin, one mechanical model to update the curing-dependent properties of the resin and another mechanical model to simulate the behavior of the woven fabric composites. Preliminary simulations of the carbon fiber/epoxy woven fabric composites in LS-Dyna are presented as a demonstration, while validations and models with real part geometry are planned in the future work.
36 MATERIALS SCIENCE↗
Bacterial, fungal, and plant communities exhibit no biomass or compositional response to two years of simulated nitrogen deposition in a semiarid grassland: Bacterial, fungal, and plant communities
Nitrogen (N) deposition affects myriad aspects of terrestrial ecosystem structure and function, and microbial communities may be particularly sensitive to anthropogenic N inputs. However, our understanding of N deposition effects on microbial communities is far from complete, especially for drylands where data are comparatively rare. To address the need for an improved understanding of dryland biological responses to N deposition, we conducted a two-year fertilization experiment in a semiarid grassland on the Colorado Plateau in the southwestern United States. We evaluated effects of varied levels of N inputs on archaeal, bacterial, fungal and chlorophyte community composition within three microhabitats: biological soil crusts (biocrusts), soil below biocrusts, and the plant rhizosphere. Surprisingly, N addition did not affect the community composition or diversity of any of these microbial groups; however, microbial community composition varied significantly among sampling microhabitats. Further, while plant richness, diversity, and cover showed no response to N addition, there were strong linkages between plant properties and microbial community structure. Overall, these findings highlight the potential for some dryland communities to have limited biotic ability to retain augmented N inputs, possibly leading to large N losses to the atmosphere and to aquatic systems.
59 BASIC BIOLOGICAL SCIENCES↗
Modelling economic losses of historic and present-day high-impact winter windstorms in Switzerland
This study investigates the wind gusts and associated economic loss patterns of high-impact winter windstorms in Switzerland between 1871 and 2011. A novel approach for simulating windstorm-related gusts and losses at regional to local scales is applied to a sample of 84 windstorms. The approach involves the dynamical downscaling of the Twentieth Century Reanalysis (20CR) ensemble mean to 3-km horizontal grid size using the Weather Research and Forecasting (WRF) model. Economic losses are simulated at municipal level for present-day asset distribution based on the downscaled (parameterised) wind gusts at high spatiotemporal resolution using the open-source impact model climada. A comparison with insurance loss data for two recent windstorms (“Lothar” in 1999, “Joachim” in 2011) indicates that the loss simulation allows to realistically simulate the spatial patterns of windstorm losses. The loss amplitude is strongly underestimated for ‘Lothar’, while it is in reasonable agreement for ‘Joachim’. Possible reasons are discussed. Uncertainties concerning the loss simulation arise from the wind gust estimation method applied; estimates can differ considerably among the different methods, in particular over high orography. Furthermore, the quality of the loss simulation is affected by the underlying simplified assumptions regarding the distribution of assets and their susceptibilities to damage. For the whole windstorm sample, composite averages of simulated wind gust speed and loss are computed. Both composites reveal high values for the densely populated Swiss Plateau and lower values for south-eastern Switzerland; metropolitan areas stand out in the loss composite. Eight of the top 10 events concerning the losses simulated for present-day asset distribution and summed over all Swiss municipalities occurred after 1950. It remains uncertain whether this is due to decadal-scale changes of winter windstorms in Switzerland or merely due to a possible bias of the 20CR ensemble mean towards lower wind speeds in the period before around 1950.
20CR↗
Atomic chemistry in turbulent astrophysical media II: Effect of the redshift zero metagalactic background
Here, we carry out direct numerical simulations of turbulent astrophysical media exposed to the redshift zero metagalactic background. The simulations assume solar composition and explicitly track ionizations, recombinations, and ion-by-ion radiative cooling for hydrogen, helium, carbon, nitrogen, oxygen, neon, sodium, magnesium, silicon, sulfur, calcium, and iron. Each run reaches a global steady state that depends not only on the ionization parameter, $U,$ and mass-weighted average temperature, ${T}_{{\rm{MW}}},$ but also on the one-dimensional turbulent velocity dispersion, ${\sigma }_{{\rm{1D}}}$. We carry out runs that span a grid of models with U ranging from 0 to 10 –1 and ${\sigma }_{{\rm{1D}}}$ ranging from 3.5 to 58 km s –1 , and we vary the product of the mean density and the driving scale of the turbulence, ${nL},$ which determines the average temperature of the medium, from ${nL}={10}^{16}$ to ${nL}={10}^{20}$ cm –2 . The turbulent Mach numbers of our simulations vary from $M\approx 0.5$ for the lowest velocity dispersion cases to $M\approx 20$ for the largest velocity dispersion cases. When $M\lesssim 1,$ turbulent effects are minimal, and the species abundances are reasonably described as those of a uniform photoionized medium at a fixed temperature. On the other hand, when $M\gtrsim 1,$ dynamical simulations such as the ones carried out here are required to accurately predict the species abundances. We gather our results into a set of tables to allow future redshift zero studies of the intergalactic medium to account for turbulent effects.
79 ASTRONOMY AND ASTROPHYSICS↗
Effect of Extended Aging and Oxidation on Linear Poly(propylenimine)-Mesoporous Silica Composites for CO 2 Capture from Simulated Air and Flue Gas Streams
Physical aging or degradation of amine-containing polymers and supported amine adsorbents is a critical issue that could limit practical application of such materials for CO 2 capture. However, to date, there is a scarcity of studies that evaluate the long-term stability of amine-based sorbents without the exclusive use of accelerated aging tests. Here, we demonstrate that extended aging (~2 years) of linear poly(propylenimine) (LPPI) confined in mesoporous silica (SBA-15) supports does not drastically impact the CO 2 adsorption performance under simulated flue gas (10% CO 2 ) and direct air capture (DAC, 400 ppm CO 2 ) conditions, although the behavior of the aged sorbents and polymers in the two CO 2 concentration regimes differs. Sorbents made with aged LPPI had modestly decreased CO 2 uptake performance (<~20% lower) compared to the fresh polymers, with overall good CO 2 cycling performance. The data indicate that only slow degradation occurs under the deployed ambient storage conditions. Even after extended aging, the LPPI-based sorbents preserved their ability to display stable temperature-swing cycling performance. In parallel, the impact of blending LPPI polymers of different number-average molecular weights, M n , is evaluated, seeking to understand its impact on adsorbent performance. We find that the results demonstrate that blends of two M n aged LPPI give similar CO 2 adsorption performance to adsorbents made from a single M n LPPI, suggesting that molecular weight will not negatively impact adsorbent performance in the studied M n range. After an accelerated oxidation experiment, the aged LPPI sorbents retained a larger portion of the samples’ original performance when cycling under simulated flue gas conditions than under DAC conditions. However, in each case, the oxidized sorbents could be cycled repeatedly with consistent uptake performance. Overall, these first of their kind extended aging tests suggest that LPPI-based amine adsorbents offer promise for long term, stable use in carbon capture applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Simplified Predictive Models for CO 2 Sequestration Performance Assessment: Research Topical Report on Task #4 - Reduced-Order Method (ROM) Based Models
Reduced-order models provide a means for greatly accelerating the detailed simulations that will be required to manage CO 2 storage operations. In this work, we investigate the use of one such method, POD-TPWL, which has previously been shown to be effective in oil reservoir simulation problems. This method combines trajectory piecewise linearization (TPWL), in which the solution to a new (test) problem is represented through a linearization around the solution to a previously-simulated (training) problem, with proper orthogonal decomposition (POD), which enables solution states to be expressed in terms of a relatively small number of parameters. We describe the application of POD-TPWL for CO 2 -water systems simulated using a compositional procedure. Stanford’s Automatic Differentiation-based General Purpose Research Simulator (AD-GPRS) performs the full-order training simulations and provides the output (derivative matrices and system states) required by the POD-TPWL method. A new POD-TPWL capability introduced in this work is the use of horizontal injection wells that operate under rate (rather than bottom-hole pressure) control. Simulation results are presented for CO 2 injection into a synthetic aquifer and into a simplified model of the Mount Simon formation. Test cases involve the use of time-varying well controls that differ from those used in training runs. Results of reasonable accuracy are consistently achieved for relevant well quantities. Runtime speedups of around a factor of 370 relative to full- order AD-GPRS simulations are achieved, though the preprocessing needed for POD-TPWL model construction corresponds to the computational requirements for about 2.3 full-order simulation runs. A preliminary treatment for POD-TPWL modeling in which test cases differ from training runs in terms of geological parameters (rather than well controls) is also presented. Results in this case involve only small differences between training and test runs, though they do demonstrate that the approach is able to capture basic solution trends. The impact of some of the detailed numerical treatments within the POD-TPWL formulation is considered in an Appendix.
Mishra, Srikanta↗
Predictive Contaminant Transport Simulation with the P2R Model for the Composite Analysis Inventory Sensitivity Case
The Plateau to River (P2R) Model is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by the Central Plateau Cleanup Company (CPCCo) at the Hanford Site in Washington State. The model simulates contaminants of concern within the saturated zone of the uppermost aquifer beneath the Central Plateau and downgradient to the Columbia River. The overall objective of the saturated zone modeling effort is to provide a basis for making informed remedial action decisions based on descriptions of current and expected future contaminant concentrations in groundwater at decision points within and downgradient of the Central Plateau of the Hanford Site. Specifically, the purpose of this environmental calculation file (ECF) is to describe an inventory sensitivity case of the CA base case. The inventory sensitivity case implements a change in the activity contribution from the vadose zone in the A Trenches Area model (for tritium (H-3) and iodine-129 (I-129)), BC Cribs and Trenches model (for I-129 and technetium-99 (Tc-99)), and the PUREX Area model (for H-3 and I-129). All other simulated inventories are identical to the CA base case. The simulation of F&T of contaminants reported in this case will support dose predictions as part of the Hanford Site CA.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Molecular Rotational Dynamics in Mixed CH 4 –CO 2 Hydrates: Insights from Molecular Dynamics Simulations
The impact of guest molecule composition on the rotational dynamics in CH 4 , CO 2 , and mixed CH 4 –CO 2 gas hydrates is investigated with classical molecular dynamics simulations. Rotational autocorrelation functions are calculated for the guest and host molecules in each hydrate composition from simulation trajectories at 10, 40, 190, and 270 K. Analysis of these functions for each molecule is further decomposed into cage type for each CH 4 and CO 2 guest and cage face for the H 2 O host. CH 4 becomes more constrained, and CO 2 gains freedom in the mixed guest systems. Mixing guest species in gas hydrates alters the intermolecular interaction environment, impacting the rotational motion of the guest molecules. This effect is also seen in the host lattice H 2 O molecules, as evidence of molecular rotations is seen in the CO 2 hydrate at 270 K during longer simulations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Predictive Contaminant Transport Simulation with the P2R Model for the Composite Analysis Recharge Sensitivity Case
The Plateau-to-River (P2R) model is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by the Central Plateau Cleanup Company (CPCCo) at the Hanford Site in south-central Washington State. The overall objective of the saturated zone modeling effort is to provide a basis for making informed remedial action decisions based on descriptions of current and expected future contaminant concentrations in groundwater at decision points within and downgradient of the Central Plateau of the Hanford Site. Specifically, the purpose of this environmental calculation file (ECF) is to describe a recharge sensitivity case of the CA base case. The recharge sensitivity case implements a change in the activity contribution from the vadose zone in the A Trenches Area model (for tritium [H-3] and iodine-129 [I-129]), BC Cribs and Trenches model (for I-129 and technetium-99 [Tc-99]), or the Plutonium Uranium Extraction (PUREX) Area model (for H-3 and I-129). All other simulated inventories are identical to the CA base case. The simulation of fate and transport of contaminants reported in this case will support dose predictions as part of the updated Hanford Site CA.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Cold Commissioning Simulant Selection for the Hanford Tank Waste Treatment Plant LAW Facility - 18465
Commissioning the Low-Activity Waste (LAW) Facility of the Hanford Tank Waste Treatment and Immobilization Plant (WTP) will require large volumes (∼2,000,000 liters) of a non-radioactive, chemically analogous waste simulant. Cold commissioning will provide for operator training in an integrated facility, demonstration of mechanical process equipment capacity, environmental performance demonstration of emissions control systems, and process control systems shakedown and tuning. Selection of the cold commissioning simulant is following a structured four-phase process to arrive at the preferred composition and recipe. Phases I, II and III are complete. Phase I laid the framework for decision making with preparation of a Project Management Plan, an update to the Simulant Development, Approval, Validation, and Documentation procedure, and a kickoff meeting to gather stakeholder input into the simulant definition and selection criteria. Phase II consisted of a comprehensive literature search and compilation of LAW simulant recipes, followed by initial screening against the selection criteria identified in Phase I. This process identified 72 candidate simulant recipes and down-selected 9 for further study. Phase III studies involved a) statistical comparisons of the similarity of candidate simulant compositions to the tank waste feed vector, b) process modelling of the commissioning sequence with each simulant to estimate glass former and simulant material consumption, offgas and effluent volumes and compositions, and product glass volumes and compositions, and c) evaluation of simulants against the immobilized LAW glass composition algorithm to determine allo able waste loading to ensure compliance with product specifications and process constraints. The results of these studies identified two of the candidate recipes to be carried forward to full-scale testing. Phase IV consists of testing these two recipes at vendor facilities to determine scalability, fabricability, and stability of the simulants when produced at industrial scale. Scalability is the ability to take a recipe from bench scale (1 to 40 liters) batch size to full scale (>35,000 liters) batch size. Fabricability is the ability of a recipe to be prepared in large batches without the need for complex or expensive mechanical equipment, heating, or cooling systems. Stability is the ability of a simulant to withstand long term storage and variations in environmental conditions without unacceptable changes in key characteristics (the set of chemical, physical, and rheological parameters that the simulant is intended to exhibit during cold commissioning tests). Simulants will also be tested for compatibility with other startup material (i.e., frit), tuning simulants, and environmental performance demonstration test spiking solutions to ensure against unexpected situations. Using a structured process is essential when making high impact decisions such as waste simulant selection. Proper planning and a clear explanation of how the decision process will unfold is key to obtaining stakeholder buy-in as more information is gathered. The documentation resulting from this structured selection process will be compiled and summarized in a Cold Commissioning Simulant Definition deliverable due to the Department of Energy 24 months before the start of Cold Commissioning. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Materials Development and Advanced Process Simulation for Additive Manufacturing with Fiber-Reinforced Thermoplastics (Final Technical Report)
DuPont, Local Motors, and the Composites Manufacturing and Simulation Center (CMSC) at Purdue worked together to advance process simulation capabilities for Additive Manufacturing (AM) and develop printable short fiber reinforced semi-crystalline engineering thermoplastics suitable for vehicle components. DuPont provided one candidate thermoplastic material, which was evaluated against the following three criteria: 1) Printability using extrusion additive manufacturing processes. 2) Suitability for vehicle applications based on mechanical coupon screening tests. 3) Predictive capability of process simulations. Indiana Manufacturing Institute provided modeling and simulation technology and access to Purdue’s lab scale AM printer. Local Motors provided mechanical property requirements and printed demonstration prototype components using their Thermwood Large Scale Additive Manufacturing (LSAM) printer. To meet the performance and cost requirements of the automotive industry, high fiber content semi-crystalline engineering materials are required. Printing experience and property data for a 50% by weight short glass fiber reinforced material were gathered. Further, material properties required for simulating the printing process with the glass-fiber reinforced material were characterized. Knowledge was acquired with regards to the processability and performance of this thermoplastic material. Predictions of part deformation and crystallinity level were verified against experimental observations. Any significant results other than verification of simulation, e.g., novel material identified here would be impactful.
36 MATERIALS SCIENCE↗
Development and Application of a Physics-Based Simulation Model to Investigate Residential PM2.5 Composition and Size Distribution Across the US
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99 GENERAL AND MISCELLANEOUS↗
A Simplified Method for Simulating Residual Stresses in Asymmetric Textile Composites.
Abstract not provided.
Nelson, Stacy Michelle↗
A Simplified Method for Simulating Residual Stresses in Asymmetric Textile Composites.
Abstract not provided.
Nelson, Stacy Michelle↗
Composite Qdrift-product formulas for quantum and classical simulations in real and imaginary time
Recent study has shown that it can be advantageous to implement a composite channel that partitions the Hamiltonian H for a given simulation problem into subsets A and B such that H = A + B , where the terms in A are simulated with a Trotter-Suzuki channel and the B terms are randomly sampled via the Qdrift algorithm. Here we extend Qdrift and composite product formulas to imaginary time, formulating candidate classical algorithms for quantum Monte Carlo calculations. We upper bound the induced Schatten- 1 → 1 norm on both imaginary-time Qdrift and composite channels. Another recent result demonstrated that simulations of lattice Hamiltonians containing geometrically local interactions can be improved using a Lieb-Robinson argument to decompose H into subsets that contain only terms supported on that subset of the lattice. Here, we provide a quantum algorithm by unifying this result with the composite approach into “local composite channels” and we upper bound the diamond distance. We provide exact numerical simulations of algorithmic cost by counting the number of gates of the form e − i H j t and e − H j β to meet a certain error tolerance ε . In doing so, we optimize the partitioning into sets A and B using gradient boosted tree models from machine learning. These numerical studies are important given that product formulas have been historically known to outperform analytic upper bounds. We show constant factor advantages for a variety of interesting Hamiltonians, the maximum of which is a ≈ 20 -fold speedup that occurs in the simulation of Jellium. Published by the American Physical Society 2024
Pocrnic, Matthew (ORCID:0000000203089376)↗
Simulating the non-monotonic strain response of nanoporous multiferroic composites under electric field control
In this work, we simulate and analyze the mechanical response of a class of multiferroic materials consisting of a templated porous nanostructure made out of cobalt ferrite (CFO) partially filled by atomic layer deposition (ALD) with a ferroelectric phase of lead zirconate titanate (PZT). The strain in the device is measured when an electric field is applied for varying ALD thicknesses, displaying a non-monotonic dependence with a maximum strain achieved for a coating thickness of 3 nm. To understand this behavior, we apply finite element modeling to the smallest repeatable unit of the nanoporous template and simulate the mechanical response as a function of PZT coating thickness. We find that this non-monotonic response is caused by the interplay between two driving forces opposing one another. First, increased porosity works toward increasing the strain due to a reduced system stiffness. Second, decreased porosity involves a larger mass fraction of PZT, which drives the electro-mechanical response of the structure, thus leading to a larger strain. The balance between these two driving forces is controlled by the shear coupling at the CFO/PZT interface and the effective PZT cross section along the direction of the applied electric field. Here, our numerical results show that considering a nonlinear piezoelectric response for PZT leads to an improved agreement with the experimental data, consistent with ex situ poling of the nanostructure prior to magnetic measurements.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗