Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Simulation of distributed computing systems”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Optimizing Microgrid Energy Delivery Under High Uncertainty

One of the largest transitions in the power system today is the shift to a more sustainable and resilient power system. This is being driven by public opinion, changes in regulatory policies, and advancements in smart grid technologies. The most noticeable changes taking place is the integration of distributed energy sources (DERs); this study uses the term DER in the most general way as a resource that can be manipulated to alter energy delivery and flow in the transmission and distribution networks. Also, here it is preferred to focus on energy as the true need while power is a function of the equipment rating. As such, wind and solar, demand that can be manipulated, electric vehicles, electric energy storage, thermal storage, and storage in water system are all considered DERs. These additions to the distribution system are evolving the operation of distribution feeders into microgrids- communication, computing, and control-enabled resources that produce, transport, and utilize energy in a manner that provides cost, reliability, and resilience benefits. As this evolution progresses, the planning and operational management (scheduling and control) must explicitly include the consideration of risk. The management of system risk is currently in the purview of the utility and will likely remain so in the future. However, as each microgrid, as well as federation of microgrids, sees autonomy in order to provide maximum benefits to their constituents, they must assume responsibility to manage their internal risk. The primary scope of this study is the scheduling of resources in a distribution feeder(s) operating as microgrids. The study explores a distribution algorithm to develop the transactive schedule for the DERs, to minimize cost and risk over a time horizon, and an initial laboratory-scale to conduct implementation on distributed hardware. Results from case studies are presented that show that solutions derived by the distributed algorithm are valid. This study also discusses the continuing work on the expansion of: 1) the distributed algorithm from a deterministic to stochastic optimization formulation, and 2) implementation of the distributed algorithm into real-time simulation within the Power System laboratory at New Mexico State University (NMSU) and expanding to the Southwest Technology Development Institute located at NMSU where actual solar, energy storage, and demand response resources are installed.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Measurements and Prediction of Ash Deposition in a Cyclone-Fired Boiler Operating under Variable Load Conditions

Measurements of ash deposition rates were made between the secondary superheater and reheater sections of a 450 MW cyclone-fired lignite boiler as the operational load varied from 33 to 100%. Significant reductions in deposition rates with a decrease in operational load were observed. To uncover the causative mechanisms behind these observations, operational data from the power plant were used to carry out computational fluid dynamic (CFD) simulations of the boiler. After ascertaining that the gas temperatures and velocities at various sections within the boiler were being represented adequately, decoupled simulations of the ash deposition process on the deposit probe were carried out using a finely resolved boundary layer mesh. Fly ash particle size distribution (PSD) and its concentration for the decoupled calculations were determined from stand-alone cyclone barrel simulations. The ash partitioning (mass %) between the fly ash and slag was found to be ~50:50, which was in line with previous field observations, and it did not vary significantly across different cyclone loads. The predicted PSD of the deposit ash was concentrated in the size range 10–30 microns, which was in agreement with cross-sectional images of the deposit obtained from the measurements. At lower loads, sharp variations in the deposition rates were predicted in the gas temperature range 950–1150 K. The particle kinetic energy—particle viscosity-based capture methodology utilized in this study in conjunction with appropriate ash compositions, ash viscosity models and gas temperature estimates can help estimate slagging propensities at different loads reasonably well in these systems.

Krishnamoorthy, Gautham (ORCID:0000000255205092)↗
NASA NTRSDate not supplied

Modeling the Effective Elasticity of Anisotropic Porous Materials

The development and optimization of composite materials designed for thermal protection of NASA’s spacecraft require understanding their physical response to high-enthalpy environments. To predict their macro-scale properties and behavior, high-fidelity 3D simulations are performed at the microscale on realistic representations of these composites. The digital microstructures are generated either synthetically or through X-ray micro-computed tomography reconstructions. One of the main challenges in the prediction of the structural response of heatshield materials is the computation of the effective elasticity of the fibrous composite, as well as the understanding of the deformation and stresses generated at the microscale. These are driven by the fiber layout within the microstructure and the distribution of the infused matrix. In this effort, the micro-mechanical linear elastic behavior of fibrous ablators is modeled using a numerical method based on the Multi-Point Stress Approximation (MPSA) finite volume scheme, a generalization of the more commonly used Multi-Point Flux Approximation (MPFA) that was presented at the 10th Ablation Workshop. To predict the behavior of fibrous and woven architectures, algorithms that compute the local fiber orientation are used. The implementation of the MPSA was verified using analytical solutions, engineering test cases, and compared against legacy Finite Element Analysis (FEA) software. The stress analysis models were then applied to real geometries used by NASA in thermal protection systems such as fibrous preforms and woven materials and the results were compared to experimental data.

Elasticity↗
DOE OSTI2020

Analysis of a Fluidized-Bed Particle/Supercritical-CO2 Heat Exchanger in a Concentrating Solar Power System

Concentrating solar power (CSP) development has focused on increasing the energy conversion efficiency and lowering the capital cost. To improve performance, CSP research is moving to high-temperature and high-efficiency designs. One technology approach is to use inexpensive, high-temperature heat transfer fluids and storage, integrated with a high-efficiency power cycle such as the supercritical carbon dioxide (sCO 2 ) Brayton power cycle. The sCO 2 Brayton power cycle has strong potential to achieve performance targets of 50% thermal-to-electric efficiency and dry cooling at an ambient temperature of up to 40 °C and to reduce the cost of power generation. Solid particles have been proposed as a possible high-temperature heat transfer or storage medium that is inexpensive and stable at high temperatures above 1000 °C. The particle/sCO 2 heat exchanger (HX) provides a connection between the particles and sCO 2 fluid in emerging sCO 2 power cycles. This article presents heat transfer modeling to analyze the particle/sCO 2 HX design and assess design tradeoffs including the HX cost. The heat transfer process was modeled based on a particle/sCO 2 counterflow configuration, and empirical heat transfer correlations for the fluidized bed and sCO 2 were used to calculate heat transfer area and estimate the HX cost. A computational fluid dynamics simulation was applied to characterize particle distribution and fluidization. This article shows a path to achieve the cost and performance objectives for a particle/sCO 2 HX design by using fluidized-bed technology.

14 SOLAR ENERGY↗
DOE OSTI2018

I/O load balancing for big data HPC applications

High Performance Computing (HPC) big data problems require efficient distributed storage systems. However, at scale, such storage systems often experience load imbalance and resource contention due to two factors: the bursty nature of scientific application I/O; and the complex I/O path that is without centralized arbitration and control. For example, the extant Lustre parallel file system-that supports many HPC centers-comprises numerous components connected via custom network topologies, and serves varying demands of a large number of users and applications. Consequently, some storage servers can be more loaded than others, which creates bottlenecks and reduces overall application I/O performance. Existing solutions typically focus on per application load balancing, and thus are not as effective given their lack of a global view of the system. In this paper, we propose a data-driven approach to load balance the I/O servers at scale, targeted at Lustre deployments. To this end, we design a global mapper on Lustre Metadata Server, which gathers runtime statistics from key storage components on the I/O path, and applies Markov chain modeling and a minimum-cost maximum-flow algorithm to decide where data should be placed. Evaluation using a realistic system simulator and a real setup shows that our approach yields better load balancing, which in turn can improve end-to-end performance.

Paul, Arnab K.↗
NASA NTRS2012

Impacts of the Convective Transport Algorithm on Atmospheric Composition and Ozone-Climate Feedbacks in GEOS-CCM

Convective transport is one of the dominant factors in determining the composition of the troposphere. It is the main mechanism for lofting constituents from near-surface source regions to the middle and upper troposphere, where they can subsequently be advected over large distances. Gases reaching the upper troposphere can also be injected through the tropopause and play a subsequent role in the lower stratospheric ozone balance. Convection codes in climate models remain a great source of uncertainty for both the energy balance of the general circulation and the transport of constituents. This study uses the Goddard Earth Observing System Chemistry-Climate Model (GEOS CCM) to perform a controlled experiment that isolates the impact of convective transport of constituents from the direct changes on the atmospheric energy balance. Two multi-year simulations are conducted. In the first, the thermodynamic variable, moisture, and all trace gases are transported using the multi-plume Relaxed-Arakawa-Schubert (RAS) convective parameterization. In the second simulation, RAS impacts the thermodynamic energy and moisture in this standard manner, but all other constituents are transported differently. The accumulated convective mass fluxes (including entrainment and detrainment) computed at each time step of the GCM are used with a diffusive (bulk) algorithm for the vertical transport, which above all is less efficient at transporting constituents from the lower to the upper troposphere. Initial results show the expected differences in vertical structure of trace gases such as carbon monoxide, but also show differences in lower stratospheric ozone, in a region where it can potentially impact the climate state of the model. This work will investigate in more detail the impact of convective transport changes by comparing the two simulations over many years (1996-2010), focusing on comparisons with observed constituent distributions and similarities and differences of patterns of inter-annual variability caused by the convective transport algorithm. In particular, the impact on lower stratospheric composition will be isolated and the subsequent feedbacks of ozone on the climate forcing and tropopause structure will be assessed.

Pawson, S.↗
DOE OSTI2018

Quantum cryptography and combined schemes of quantum cryptography communication networks

We discuss cryptographic data protection network schemes combining the approaches of quantum cryptography with advanced computer information processing methods. The use of the latter is due to the presence of a number of unsolved problems in the existing quantum key distribution systems and is also associated with projects for the development of network-centric quantum communications and photonic networks, which involves the employment of multi-agent control models. Developments based on the Y-00 protocol with data encoding by the quantum noise of a transmitting laser are considered, and achievements in the field of quantum-optical random number generators are presented. The latter can be also used to design secure multi-valued logic encoding schemes that are promising for increasing the dimension of the key space in the ‘one-time pad’ method, for solving the tasks of position-dependent cryptography and for implementing multi-agent models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2006

Validation of a Pressure-Based Combustion Simulation Tool Using a Single Element Injector Test Problem

The traditional design and analysis practice for advanced propulsion systems, particularly chemical rocket engines, relies heavily on expensive full-scale prototype development and testing. Over the past decade, use of high-fidelity analysis and design tools such as CFD early in the product development cycle has been identified as one way to alleviate testing costs and to develop these devices better, faster and cheaper. Increased emphasis is being placed on developing and applying CFD models to simulate the flow field environments and performance of advanced propulsion systems. This necessitates the development of next generation computational tools which can be used effectively and reliably in a design environment by non-CFD specialists. A computational tool, called Loci-STREAM is being developed for this purpose. It is a pressure-based, Reynolds-averaged Navier-Stokes (RANS) solver for generalized unstructured grids, which is designed to handle all-speed flows (incompressible to hypersonic) and is particularly suitable for solving multi-species flow in fixed-frame combustion devices. Loci-STREAM integrates proven numerical methods for generalized grids and state-of-the-art physical models in a novel rule-based programming framework called Loci which allows: (a) seamless integration of multidisciplinary physics in a unified manner, and (b) automatic handling of massively parallel computing. The objective of the ongoing work is to develop a robust simulation capability for combustion problems in rocket engines. As an initial step towards validating this capability, a model problem is investigated in the present study which involves a gaseous oxygen/gaseous hydrogen (GO2/GH2) shear coaxial single element injector, for which experimental data are available. The sensitivity of the computed solutions to grid density, grid distribution, different turbulence models, and different near-wall treatments is investigated. A refined grid, which is clustered in the vicinity of the solid walls as well as the flame, is used to obtain a steady state solution which may be considered as the best solution attainable with the steady-state RANS methodology. From a design point of view, quick turnaround times are desirable; with this in mind, coarser grids are also employed and the resulting solutions are evaluated with respect to the fine grid solution.

Thakur, Siddarth↗
DOE OSTI2021

Guided Resilience Self Assessment Application

Reliable electricity access is vital for everything from hospitals to national security. When grid disturbances occur, it is crucial to minimize the amount of time it takes to recover. Grid resiliency considers both the preparation for and recovery from high-impact low-frequency disturbances (HILF) such as weather events and cyber attacks. The Department of Energy (DOE) Wind Energy Technologies Office (WETO) funds the multi-laboratory Microgrids, Infrastructure Resilience, and Advanced Control Launchpad (MIRACL) project to investigate technologies to support and grow distributed wind. Researchers at Idaho National Laboratory (INL) contribute to resilience and cybersecurity efforts for the project, and have produced a resilience framework to evaluate system resilience based on individual system specifications. In order to make this framework easy for anyone to apply, I have coded a web application that allows users to input their power system qualities, goals, and perceived risks and then receive suggestions on how to improve their grid resiliency. The web application follows the seven steps in the planning stage of the framework process, allowing the user to input information about their grid and select from common goals, metrics, and hazards, as well as add their own. The application currently provides information about how to complete each step, requiring minimal prior knowledge of the framework. Future work for this application will include allowing the user to submit line drawings of their system and incorporate modeling tools so that the hazard simulations of applying the framework is completed for the user.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

An Accurate, Error-Tolerant, and Energy-Efficient Neural Network Inference Engine Based on SONOS Analog Memory

In this work, we demonstrate SONOS (silicon-oxide-nitrideoxide- silicon) analog memory arrays that are optimized for neural network inference. The devices are fabricated in a 40nm process and operated in the subthreshold regime for in-memory matrix multiplication. Subthreshold operation enables low conductances to be implemented with low error, which matches the typical weight distribution of neural networks, which is heavily skewed toward near-zero values. This leads to high accuracy in the presence of programming errors and process variations. We simulate the end-to-end neural network inference accuracy, accounting for the measured programming error, read noise, and retention loss in a fabricated SONOS array. Evaluated on the ImageNet dataset using ResNet50, the accuracy using a SONOS system is within 2.16% of floating-point accuracy without any retraining. The unique error properties and high On/Off ratio of the SONOS device allow scaling to large arrays without bit slicing, and enable an inference architecture that achieves 20 TOPS/W on ResNet50, a >10× gain in energy efficiency over state-of-the-art digital and analog inference accelerators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Scalable line and plane relaxation in a parallel structured multigrid solver

The efficient solution of sparse, linear systems that arise through the discretization of partial differential equations remains a key challenge for a range of high performance scientific simulations. One approach for reducing data movement and improving performance is by exposing and exploiting structure in a problem through the use of robust structured multilevel solvers. By choosing coarsening that preserves the structure of the problem, these methods maintain efficient structured computation and communication throughout the multigrid hierarchy. However, when coarsening is not permitted to be dependent on the operator, anisotropy must be addressed by the smoother — producing error compatible for coarse-grid correction with structured coarsening. Here, the components required in a scalable parallel structured solver are described with a focus on memory and communication efficiency of robust smoothers. While the implementation of communication and memory reduction techniques in smoothers integrated in a complete 3D solver present a significant engineering challenge, a novel approach is proposed that addresses these challenges systematically through a change to the solver’s execution model. Enabled by user-level threading paired with a set of data and communication abstractions, this approach permits seamless aggregation of communication in plane smoothers — directly reusing code for a 2D distributed multilevel cycle. Results show an effective reduction in communication costs for coarse-grid problems, and result in a speedup of 8.7x in smoothing routines shown in Fig. 12 using this approach. This produces a significant improvement to strong scalability while maintaining favorable weak scaling behavior. Finally, a parallel scaling study using a series of refined meshes is included that demonstrates the effectiveness of this approach in an application of interest.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Model validation using CFD-grade experimental database for NGNP Reactor Cavity Cooling Systems with water and air

This project has been focused on the experimental and numerical investigations of the water-cooled and air-cooled Reactor Cavity Cooling System (RCCS) designs. At this aim, we have leveraged an existing experimental facility at the University of Wisconsin-Madison (UW), and we have designed and built a separate effect test facility at the University of Michigan. The experimental facility at UW has underwent several upgrades, including the installation of advanced instrumentation (i.e. wire-mesh sensors) built at the University of Michigan. These provides highresolution time-resolved measurements of the void-fraction distribution in the risers of the water-cooled RCCS facility. A phenomenological model has been developed to assess the water cooled RCCS system stability and determine the root cause behind the oscillatory behavior that occurs under normal two-phase operation. Testing under various perturbations to the water-cooled RCCS facility have resulted in changes in the stability of the integral system. In particular, the effects on stability of inlet orifices, water tank volume have and system pressure been investigated. MELCOR was used as a predictive tool when performing inlet orificing tests and was able to capture the Density Wave Oscillations (DWOs) that occurred upon reaching saturation in the risers. The experimental and numerical results have then been used to provide RCCS design recommendations. The experimental facility built at the University of Michigan was aimed at the investigation of mixing in the upper plenum of the air-cooled RCCS design. The facility has been equipped with state-of-theart high-resolution instrumentation to achieve so-called CFD grade experiments, that can be used for the validation of Computational Fluid Dynanmics (CFD) models, both RANS (Reynold-Averaged) and LES (Large Eddy Simulations). The effect of risers penetration in the upper plenum has been investigated as well.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1986

Pressure distributions obtained on a 0.10-scale model of the Space Shuttle Orbiter's forebody in the Ames Unitary Plan Wind Tunnel

Pressure distribution test data obtained on a 0.10-scale model of the forward fuselage of the Space Shuttle Orbiter are presented without analysis. The tests were completed in the Ames Unitary Wind Tunnel (UPWT). The UPWT tests were conducted in two different test sections operating in the continuous mode, the 8 x 7 feet and 9 x 7 feet test sections. Each test section has its own Mach number range, 1.6 to 2.5 and 2.5 to 3.5 for the 9 x 7 feet and 8 x 7 feet test section, respectively. The test Reynolds number ranged from 1.6 to 2.5 x 10 to the 6th power ft and 0.6 to 2.0 x 10 to the 6th power ft, respectively. The tests were conducted in support of the development of the Shuttle Entry Air Data System (SEADS). In addition to modeling the 20 SEADS orifices, the wind-tunnel model was also instrumented with orifices to match Development Flight Instrumentation (DFI) port locations that existed on the Space Shuttle Columbia (OV-102) during the Orbiter Flight test program. This DFI simulation has provided a means for comparisons between reentry flight pressure data and wind-tunnel and computational data.

Siemers, P. M., III↗
DOE OSTI2018

Hardware-in-the-Loop (HIL) Simulations for Smart Grid Impact Studies

Hardware-in-the-loop (HIL) simulations are increasingly employed in power engineering as more inverter-based generation and smart appliances are connected to the electric grid. HIL techniques allow for the co-simulation of analytical models with actual devices whose complex behavior is computationally inefficient or difficult to model. They also allow for testing the behavior of these devices under adverse conditions that rarely occur in the field but are important to evaluate. This paper provides an overview of how HIL simulations have been used to date and proposes that HIL simulations should play an important role in evaluating new control strategies, especially at the distribution level, that are being proposed to allow for continued affordable and reliable operation of the electric grid. We present a new capability that was developed to evaluate the interactions between residential loads and the smart grid: smart home hardware-in-the-loop. The paper includes results from an HIL experiment that incorporates multiple technologies and controls.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Computational modeling and neutron imaging to understand interface shape and solute segregation during the vertical gradient freeze growth of BaBrCl:Eu

In this work we apply continuum models to analyze phase change, heat transfer, fluid flow, solute transport, and segregation in order to understand prior neutron imaging observations of the vertical gradient freeze growth of Eu-doped BaBrCl. The models provide a rigorous framework in which to understand the mechanisms that are responsible for the complicated evolution of interface shape and dopant distribution in the growth experiment. We explain how a transition in the solid/liquid interface shape from concave to convex is driven by changes in radial heat transfer caused by furnace design. We also provide a mechanistic explanation of how dynamic growth conditions and changes of the flow structure in the melt result in complicated segregation patterns in this system. A growth pause caused by controller lock-up is shown to result in a band of solute depletion in accordance with classical theory. However, changing flow patterns during growth result in a non-monotonic axial distribution of solute that cannot be explained by simple application of classical segregation models. We assert that the approach presented here, namely the use of rigorous models in conjunction advanced diagnostics, such as neutron imaging, provides an exciting path forward for process optimization and control, accelerating the incremental advances that have, in the past, typically relied on empiricism, experience, and intuition.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Gaussian approximation potential for amorphous Si : H

Hydrogenation of amorphous silicon (a–Si : H) is critical for reducing defect densities, passivating midgap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modeling the atomic-scale structure of this material is critical to understanding these processes, which in turn is needed to describe c–Si/a–Si : H heterojunctions that are at the heart of modern solar cells with world-record efficiency. Density functional theory (DFT) studies achieve the required high accuracy but are limited to moderate system sizes of 100 atoms or so by their high computational cost. Simulations of amorphous materials have been hindered by this high cost because large structural models are required to capture the medium-range order that is characteristic of such materials. Empirical potential models are much faster, but their accuracy is not sufficient to correctly describe the frustrated local structure. Data-driven, machine-learned interatomic potentials have broken this impasse and have been highly successful in describing a variety of amorphous materials in their elemental phase. Here, we extend the Gaussian approximation potential (GAP) for silicon by incorporating the interaction with hydrogen, thereby significantly improving the degree of realism with which amorphous silicon can be modeled. We show that our Si : H GAP enables the simulation of hydrogenated silicon with an accuracy very close to DFT but with computational expense and run times reduced by several orders of magnitude for large structures. Here, we demonstrate the capabilities of the Si : H GAP by creating models of hydrogenated liquid and amorphous silicon and showing that their energies, forces, and stresses are in excellent agreement with DFT results, and their structure as captured by bond and angle distributions are in agreement with both DFT and experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Conjugate Heat Transfer Analysis in Pressurized Helium Gas Cooling Channels

Los Alamos National Laboratory (LANL) is working with NorthStar Medical Radioisotopes (NMR) on their efforts to produce Mo-99 from the irradiation of Mo-100 targets. The NMR target consists of an Inconel window that allows the electron beam to penetrate and irradiate a stack of Mo-100 disks. The irradiation process generates large amounts of heat and is cooled using pressurized helium gas flowing at 400 g/s. LANL provides both numerical analysis support and experimental support. Computational fluid dynamics (CFD) and conjugate heat transfer (CHT) analysis are performed on the NMR target to analyze the helium flow and volumetric heating through the NMR system. In this iteration of numerical analysis, we update the Mo-100 disk thickness to 0.74 mm and the gap between the Inconel window and the first disk to 0.69 mm. Estimates of the heat flux from the electron beams from Monte Carlo N-Particle code (MCNP) analysis were combined with CFD to perform the CHT analysis. The pressure drop through the targets, force applied on the first disk, beam window and target disk temperatures are some of the quantities estimated using the simulations. The pressure drop through the target was estimated as 0.198 MPa, while the force due to venturi effects across the first disk was estimated to be 100 N. The results show maximum window temperatures over 600 °C and peak disk temperatures over 1600 °C. Past work has shown that beyond 650-700 °C, the Inconel window becomes susceptible to yield and rupture. The increased temperature in these results reduces the margin of error possible on beam spot size. The disk temperatures showed a sinusoidal distribution with the 6 th – 8 th disk from each window exhibiting highest disk temperatures. The peak temperature of the stainless steel housing was close to 316 °C and that of the laminations and spacers was approximately 582 °C.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Bead–Spring Simulation of Ionomer Melts—Studying the Effects of Chain-Length and Associating Group Fraction on Equilibrium Structure and Extensional Flow Behavior

Ionomers are associative polymers with diverse applications ranging from selective membranes and high-performance adhesives to abrasion- and chemical-resistant coatings, insulation layers, vacuum packaging, and foamed sheets. Within equilibrium melt, the ionic or associating groups are known to form thermally reversible, associative clusters whose presence can significantly affect the system’s mechanical, viscoelastic, and transport properties. It is, thus, of great interest to understand how to control such clusters’ size distribution, shape, and stability through the designed choice of polymer architecture and the ionic groups’ fraction, arrangement, and interaction strength. In this work, we represent linear associating polymers using a Kremer–Grest type bead–spring model and perform large-scale MD simulations to explore the effect of polymer chain-length (l) and fraction (f s ) of randomly placed associating groups on the size distribution and stability of formed clusters. We consider different chain-lengths (below and above entanglement), varying fractions of associating groups (represented by ‘sticky’ beads) between 5 and 20%, and a fixed sticky–sticky nonbond interaction strength of four times that between regular non-associating beads. For all melts containing associating groups the equilibrium structure factor S(q) displays a signature ionomer peak at low wave vector q whose intensity increases with increasing f s and l. The average cluster size Nc increases with f s . However, the effect of chain-length on Nc appears to be pronounced only at higher values of f s . Under extensional flows, the computed stress (and viscosity) is higher at higher f s and l regardless of strain rate. Beyond a critical strain rate, we observe fragmentation of the associative clusters, which has interesting effects on the stress/viscous response.

36 MATERIALS SCIENCE↗