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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.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Real-time Distribution Simulation and Application Development for Power Systems Education

To help bridge the gap between traditional power system engineering instruction and emerging industry needs, a new set of classroom and research tools are needed. Real-time simulation tools emulating power system control room software present an opportunity to introduce students to the array of operational considerations, technical challenges, and decision-making associated with power system operations. The GridAPPS-D platform is proposed to support coursework and academic research as it provides an open-source platform for simulation, application development, and software integration. The GridAPPS-D platform, simulation capabilities, development environment, and interactive training are discussed in the context of lessons-learned from implementation for undergraduate and graduate students in the US and India. A series of potential GridAPPS-D supported academic capabilities are introduced.

Active distribution networks, open educational res↗
DOE OSTI2023

A computational parametric study of ducted fuel injection implementation in a heavy-duty diesel engine

Experiments have shown that ducted fuel injection (DFI) effectively reduces soot emissions from direct-injection diesel engines. Although many computational studies have evaluated DFI’s spray development and soot reduction mechanisms in constant volume chambers, only limited computational work on internal combustion engines exists. The DFI duct assembly changes the engine’s in-cylinder flow, spray, and combustion development. Therefore, current production engine designs might not be optimal for achieving the best engine performance with DFI. Here, this work conducted an extensive numerical study to evaluate how parameter changes affect DFI performance. The parameters include swirl ratio, piston geometry, compression ratio (CR), number of injector orifices, split injection strategy, and exhaust gas recirculation (EGR) in a heavy-duty diesel engine utilizing DFI. The combustion and soot emission data from the Sandia compression ignition optical research engine were used for model validation. Simulations showed that an increased swirl ratio resulted in more intense jet flame-piston interaction, slowing down the combustion heat release during the late combustion stage and leading to lower indicated thermal efficiency (ITE) due to higher exhaust losses. A piston-bowl design with a reentrant inner piston edge yielded the highest thermal efficiency, due to the reduced cylinder head heat transfer loss. Additional injector orifices led to higher efficiency owing to a more advanced combustion phasing. Nevertheless, the maximum pressure rise rate (MPRR) and oxides of nitrogen (NO x ) emissions also increased with the number of injector orifices due to more rapid heat release and higher combustion temperature. Implementation of a split injection strategy combined with a higher EGR rate effectively inhibited the excessive MPRR and NO x formation. In general, the study concluded that DFI is not sensitive to most parameter changes but will benefit from future parameter optimization.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Unexpected Scaling of Peak Acceleration for a Yielding Mass-Spring System Subjected to a Triangular Base Acceleration Pulse

The use of bounding scenarios is a common practice that greatly simplifies the design and qualification of structures. However, this approach implicitly assumes that the quantities of interest increase monotonically with the input to the structure, which is not necessarily true for nonlinear structures. This paper surveys the literature for observations of nonmonotonic behavior of nonlinear systems and finds such observations in both the earthquake engineering and applied mechanics literature. Numerical simulations of a single degree-of-freedom mass-spring system with an elastic–plastic spring subjected to a triangular base acceleration pulse are then presented, and it is shown that the relative acceleration of this system scales nonmonotonically with the input magnitude in some cases. The equation of motion for this system is solved symbolically and an approximate expression for the relative acceleration is developed, which qualitatively agrees with the nonmonotonic behavior seen in the numerical results. The nonmonotonicity is investigated and found to be a result of dynamics excited by the discontinuous derivative of the base acceleration pulse, the magnitude of which scales nonmonotonically with the input magnitude due to the fact that the first yield of the spring occurs earlier as the input magnitude is increased. The relevance of this finding within the context of defining bounding scenarios is discussed, and it is recommended that modeling be used to perform a survey of the full range of possible inputs prior to defining bounding scenarios.

42 ENGINEERING↗
DOE OSTI2025

Cross-scale covariance for material property prediction

A simulation can stand its ground against an experiment only if its prediction uncertainty is known. The unknown accuracy of interatomic potentials (IPs) is a major source of prediction uncertainty, severely limiting the use of large-scale classical atomistic simulations in a wide range of scientific and engineering applications. Here we explore covariance between predictions of metal plasticity, from 178 large-scale (~10 8 atoms) molecular dynamics (MD) simulations, and a variety of indicator properties computed at small-scales (≤10 2 atoms). All simulations use the same 178 IPs. In a manner similar to statistical studies in public health, we analyze correlations of strength with indicators, identify the best predictor properties, and build a cross-scale “strength-on-predictors” regression model. This model is then used to estimate regression error over the statistical pool of IPs. Small-scale predictors found to be highly covariant with strength are computed using expensive quantum-accurate calculations and used to predict flow strength, within the statistical error bounds established in our study.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Assessment of Existing Capabilities and Future Needs for Designing Networked Microgrids

This is a review of existing microgrid design tool capabilities, such as the Microgrid Design Tool (MDT), LANL PNNL NRECA Optimal Resilience Model (LPNORM), Distributed Energy Resource-Customer Adoption Model (DER-CAM), Renewable Energy Optimization (REopt), and the Hybrid Optimization Model for Multiple Energy Resources (HOMER). Additionally, other simulation and analysis tools which may provide fundamental support will be examined. These will include GridLAB-DTM, OpenDSS, and the hierarchical Engine for Large-scale Infrastructure Co-Simulation (HELICS). Their applicability to networked microgrid operations will be evaluated, and strengths and gaps of existing tools will be identified. This review will help to determine which elements of the proposed optimal design and operations (OD&D) tool should be formulated from first principles, and which elements should be integrated from past DOE investments.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

Verification suite for the application of the limiting surface density method to arrays of 9975 packages

Criticality Safety Engineering at the Savannah River Site's K-Area Complex seeks to reduce the computational burden of analysis for the K-Area Complex. By applying an adapted Limiting Surface Density hand calculation method, the need for lengthy detailed Monte Carlo models of the storage arrays may be reduced or eliminated. After promising initial results using models of idealized but heterogeneous packages, application of the method to large arrays of highly heterogeneous 9975 shipping packages is attempted. A SCALE KENO-VI model of the 9975 package, with true dimensions and radial and axial heterogeneity is developed. A suite of array arrangements representing both arrays with equal number of packages per side (package-cubic) and arrays with unequal number of packages per side (non-cubic) are evaluated in SCALE. The cubic arrangements are used to derive the 9975-specific material and geometry constants for the LSD method. These constants are then used to implement the LSD method and compare the LSD- predicted critical mass per package to SCALE-predicted critical mass per package. Sensitivities to certain material and geometric nuances are evaluated for inclusion in the verification suite. Finally, the ability of the method to predict neutron multiplication changes induced by fissile mass changes is examined as a segue for evaluating credible abnormal conditions with the LSD method. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Variable-density buoyancy-driven turbulence with asymmetric initial density distribution

The effects of different initial density distributions on the evolution of buoyancy-driven homogeneous variable-density turbulence (HVDT) at low (0.05) and high (0.75) Atwood numbers are studied by using high-resolution direct numerical simulations. HVDT aims to mimic the acceleration-driven Rayleigh–Taylor and shock-driven Richtmyer–Meshkov instabilities and reveals new physics that arise from variable-density effects on the turbulent mixing. Here, the initial amounts of pure light and pure heavy flows are altered primarily to mimic the variable-density turbulence at the different locations of the Rayleigh–Taylor and Richtmyer–Meshkov instabilities’ mixing layers where the amounts of the mixing fluids are not equal. It is found that for the low Atwood number cases, the asymmetric initial density distribution has limited effects on both global and local flow evolution for HVDT. However, at high Atwood number, both global flow evolution and the local flow structures are strongly affected by the initial composition ratio. The flow composed of more light fluid reaches higher turbulent levels and the local statistics reach their fully-developed behavior earlier in the time evolution. In contrast, during the late time decay, where most of the flow is well-mixed, all parameters become independent of the initial composition ratio for both low and high Atwood number cases.

42 ENGINEERING↗
DOE OSTI2021

Investigation of high-pressure turbulent jets using direct numerical simulation

Direct numerical simulations of free round jets at a Reynolds number (Re D ) of 5000, based on jet diameter (D) and jet-exit bulk velocity (U e ), are performed to study jet turbulence characteristics at supercritical pressures. The jet consists of nitrogen (N 2 ) that is injected into N 2 at the same temperature. To understand turbulent mixing, a passive scalar is transported with the flow at unity Schmidt number. Two sets of inflow conditions that model jets issuing from either a smooth contraction nozzle (laminar inflow) or a long pipe nozzle (turbulent inflow) are considered. By changing one parameter at a time, the simulations examine the jet-flow sensitivity to the thermodynamic condition (characterized in terms of the compressibility factor ($Z$) and the normalized isothermal compressibility), inflow condition and ambient pressure (p ∞ ) spanning perfect- to real-gas conditions. The inflow affects flow statistics in the near field (containing the potential core closure and the transition region) as well as further downstream (containing fully developed flow with self-similar statistics) at both atmospheric and supercritical p ∞ . The sensitivity to inflow is larger in the transition region, where the laminar-inflow jets exhibit dominant coherent structures that produce higher mean strain rates and higher turbulent kinetic energy than in turbulent-inflow jets. Decreasing $Z$ at a fixed supercritical p ∞ enhances pressure and density fluctuations (non-dimensionalized by local mean pressure and density, respectively), but the effect on velocity fluctuations depends also on the local flow dynamics. When $Z$ is reduced, large mean strain rates in the transition region of laminar-inflow jets significantly enhance velocity fluctuations (non-dimensionalized by local mean velocity) and scalar mixing, whereas the effects are minimal in jets from turbulent inflow.

42 ENGINEERING↗
DOE OSTI2022

Competing Easy-Axis Anisotropies Impacting Magnetic Tunnel Junction-Based Molecular Spintronics Devices (MTJMSDs)

Molecular spintronics devices (MSDs) attempt to harness molecules’ quantum state, size, and configurable attributes for application in computer devices—a quest that began more than 70 years ago. In the vast number of theoretical studies and limited experimental attempts, MSDs have been found to be suitable for application in memory devices and futuristic quantum computers. MSDs have recently also exhibited intriguing spin photovoltaic-like phenomena, signaling their potential application in cost-effective and novel solar cell technologies. The molecular spintronics field’s major challenge is the lack of mass-fabrication methods producing robust magnetic molecule connections with magnetic electrodes of different anisotropies. Another main challenge is the limitations of conventional theoretical methods for understanding experimental results and designing new devices. Magnetic tunnel junction-based molecular spintronics devices (MTJMSDs) are designed by covalently connecting paramagnetic molecules across an insulating tunneling barrier. The insulating tunneling barrier serves as a mechanical spacer between two ferromagnetic (FM) electrodes of tailorable magnetic anisotropies to allow molecules to undergo many intriguing phenomena. Our experimental studies showed that the paramagnetic molecules could produce strong antiferromagnetic coupling between two FM electrodes, leading to a dramatic large-scale impact on the magnetic electrode itself. Recently, we showed that the Monte Carlo Simulation (MCS) was effective in providing plausible insights into the observation of unusual magnetic domains based on the role of single easy-axis magnetic anisotropy. Here, we experimentally show that the response of a paramagnetic molecule is dramatically different when connected to FM electrodes of different easy-axis anisotropies. Motivated by our experimental studies, here, we report on an MCS study investigating the impact of the simultaneous presence of two easy-axis anisotropies on MTJMSD equilibrium properties. In-plane easy-axis anisotropy produced multiple magnetic phases of opposite spins. The multiple magnetic phases vanished at higher thermal energy, but the MTJMSD still maintained a higher magnetic moment because of anisotropy. The out-of-plane easy-axis anisotropy caused a dominant magnetic phase in the FM electrode rather than multiple magnetic phases. The simultaneous application of equal-magnitude in-plane and out-of-plane easy-axis anisotropies on the same electrode negated the anisotropy effect. Our experimental and MCS study provides insights for designing and understanding new spintronics-based devices.

42 ENGINEERING↗
DOE OSTI2017

Methodology of Experiment Design for Improving Transient Critical Heat Flux Model Development

One phenomenon that contributes to nuclear fuel and clad failure mechanisms is the departure from nucleate boiling (DNB). Accident scenarios such as reactivity-initiated accidents (RIAs) provide conditions where the frequency of boiling crisis is much more likely to occur and on much shorter time scales than loss of coolant (LOCA) or loss of flow (LOFA) accidents. Here, boiling crisis in the form of DNB is attributed to transient-induced heat flux values that exceed the critical heat flux (CHF). The resulting effects, such as bubble crowding and eventual dryout, can affect flow boiling heat transfer and compromise the structural integrity of nuclear reactor materials. The focus of the work proposed here lies in developing a rigorous process using out-of-pile testing, under simulated RIA conditions, to determine the transient critical heat flux of cladding materials, without contributions from aforementioned radiation-induced effects that have been observed during in-pile experiments. This study provides a road-map for developing and performing experiments that simulate the power profile and energy deposition aspects of transient events, specific to RIAs, on the laboratory scale. The goal of our project is to observe and measure DNB in an annular flow channel around a single heater rod that is operating and nominal thermal hydraulic conditions of a PWR. It is also an aim of these experiments to determine how to quantify the gap between SS and transient CHF cases, based on state-dependent properties of the cladding material type that is being interrogated. Traditionally, CHF is determined as a combination of four factors: hydraulic diameter, system pressure, mass flow, fluid quality. The authors propose that an additional measureable quantity, which is dependent on the structural properties of the cladding material itself, is partly reasonable for the difference between measured and model-developed CHF values. Using a carefully metered approach will allow for several key concepts to be realized: compensation for transient-based effects to current models for CHF; adaptation of current models for different cladding material types, including Gen-IV concept materials; and implementation of a correction factor to account for both power transient-based and radiation-induced effects on the CHF that have not yet been accounted for.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Turbulence/flame/wall interactions in non-premixed inclined slot-jet flames impinging at a wall using direct numerical simulation

In this paper, three-dimensional turbulent non-premixed oblique slot-jet flames impinging at a wall were investigated using direct numerical simulation (DNS). Two cases are considered with the Damköhler number (Da) of case A being twice that of case B. A 17 species and 73-step mechanism for methane combustion was employed in the simulations. It was found that flame extinction in case B is more prominent compared to case A. Reignition in the lower branch of combustion for case A occurs when the scalar dissipation rate relaxes, while no reignition occurs in the lower branch for case B due to excessive scalar dissipation rate. A method was proposed to identify the flame quenching edges of turbulent non-premixed flames in wall-bounded flows based on the intersections of mixture fraction and OH mass fraction iso-surfaces. The flame/wall interactions were examined in terms of the quenching distance and the wall heat flux along the quenching edges. There is essentially no flame/wall interaction in case B due to the extinction caused by excessive turbulent mixing. In contrast, significant interactions between flames and the wall are observed in case A. The quenching distance is found to be negatively correlated with wall heat flux as previously reported in turbulent premixed flames. The influence of chemical reactions and wall on flow topologies was identified. The FS/U and FC/U topologies are found near flame edges, and the NNN/U topology appears when reignition occurs. The vortex-dominant topologies, FC/U and FS/S, play an increasingly important role as the jet turbulence develops.

42 ENGINEERING↗
DOE OSTI2017

Validation of the Computational Fluid Dynamics Method using the Aboveground Configuration of the Dry Cask Simulator

Dry cask applicants submit their spent nuclear fuel dry storage and transportation cask designs to the U.S. Nuclear Regulatory Commission (NRC) for certification under Title 10 of the Code of Federal Regulations (10 CFR) Part 72, 'Licensing Requirements for the Independent Storage of Spent Nuclear Fuel, High-Level Radioactive Waste, and Reactor-Related Greater Than Class C Waste'. The NRC staff performs its technical review of these designs in accordance with 10 CFR Part 72 and NUREG-1536, 'Standard Review Plan for Spent Fuel Dry Storage Systems at a General License Facility,' Revision 1, issued July 2010. To ensure that the cask and fuel material temperatures of the dry cask storage system remain within the allowable limits or criteria for normal, off-normal, and accident conditions, the NRC staff performs a thermal review as part of the technical review. Recent applications increasingly have used thermalhydraulic analyses using computational fluid dynamics (CFD) codes (e.g., ANSYS FLUENT) to demonstrate the adequacy of the thermal design. The NRC performs validation studies of the FLUENT CFD code to assist it in making regulatory decisions to ensure adequate protection for storage and transportation casks. Recent advances in dry storage cask designs have significantly increased the maximum thermal load allowed in a cask in part by increasing the efficiency of internal conduction pathways and by increasing the internal convection through greater canister helium pressure. In efforts to further validate these designs, the NRC in conjunction with the Department of Energy and Sandia National Laboratories (SNL) are conducting an experiment to capture the effects of elevated helium pressures and accurately portray the external convection of aboveground and belowground canister dry cask systems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Large eddy simulation of lean blow-off in swirl-stabilized flame with the subgrid dissipation concept

The lean blow-off mechanism of the premixed swirl flame is numerically investigated by large eddy simulation (LES) with the subgrid dissipation concept (SDC) combustion model. Three simulated cases cover stable, near blow-off, and transient conditions. Compared with the experiment, the LES-SDC approach captures the flow and combustion features for stable and near blow-off conditions. More importantly, the predictions of the blowoff procedure and duration agree satisfactorily with the experiment, indicating that the LES-SDC approach is a promising tool for predicting strong, unsteady turbulent combustion processes. Further, the numerical results are used to investigate the blow-off mechanism. Two stages in the blow-off procedure are specified. The first is the necking and extinction of the downstream flame surface, and the second is the shrinking of the upstream flame surface. The blow-off mechanism is well explained by the theory of stretched flame extinction. At the end of the recirculation zone, the large negative radial velocity pushes the flame to the central line. The combustion process here can be abstracted as the stretched counter-flame of the reactant-reactant configuration. The excessive flame stretch dominates the flame extinction and triggers the blow-off event. The upstream flame resists the intense stretch with the help of hot product recirculation, and the combustion here can be idealized as the counter-flame of the reactant-product configuration. The alignment of the temperature gradient and flow velocity, together with the excessive stretch, clearly indicates the tendency of flame local extinction. A Damköhler number-based blow-off criterion is raised from the mean flow strain rate and laminar flame bulk extinction strain rate.

42 ENGINEERING↗
DOE OSTI2025

Exploring the Use of Large Immersive Display Systems in the Nuclear Industry

Large immersive display systems play a critical role in the nuclear industry by enabling advanced training, design reviews, scientific visualization, and safety simulations. These systems, such as CAVE and powerwalls, allow engineers and operators to interact with virtual nuclear environments in real-time, providing a deeper understanding of complex systems. Their ability to simulate real-world scenarios for testing and optimization in a safe, controlled environment ensures that operators and engineers can refine process, enhance safety protocols, and troubleshoot complex challenges. This article outlines key lessons learned from deploying these systems, practical insights into their applications, and considerations for future improvements, aiming to guide their broader adoption and effective use in the nuclear industry.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

Scientific Discovery with Physics-Informed System Identification (Abbreviated Report)

My fellowship research focused on making physics-based simulations faster and more useful through machine learning. Many problems in science and engineering are governed by partial differential equations, but high-fidelity simulations are often too expensive to run repeatedly. I worked on improving Latent Space Dynamics Identification (LaSDI), a reduced-order modeling framework that compresses large simulation data sets into a smaller representation and then learns how that representation evolves over time. The motivation was to develop reduced models that remain accurate for more challenging systems, especially when predictions must remain reliable over long time intervals or when the underlying dynamics are more complicated than standard methods can easily handle. I also contributed to related work on Quandary, a high-performance software effort for simulation and control of open quantum systems, before focusing primarily on Latent Space Dynamics Identification methods. The main outcomes of the fellowship were two new algorithms (both of which were published), Rollout-LaSDI and Higher-Order LaSDI, together with supporting work on multi-stage Latent Space Dynamics Identification. Rollout-LaSDI improved long-term prediction by training the model to stay accurate over extended time horizons, and Higher-Order LaSDI broadened the method so it could model systems with higher-order time dynamics. My contributions to multistage Latent Space Dynamics Identification also helped show that its later training stages could be simplified without losing effectiveness, and that this behavior held across different model architectures and training strategies. Taken together, these advances improved the accuracy, flexibility, and practical value of reduced-order modeling tools for computational science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Modeling the impact of the fuel injection strategy on the combustion and performance characteristics of a heavy-duty GCI engine

Gasoline compression ignition (GCI) is a promising strategy to achieve high thermal efficiency and low emissions with limited modifications to the conventional diesel engine hardware. It is a partially premixed concept, which derives its superiority from higher volatility and longer ignition delay of gasoline-like fuels combined with higher compression ratio typical of diesel engines. Here, the present study investigates the combustion process in a GCI engine operating with different injection strategies using computational fluid dynamics (CFD). Simulations are carried out on a single cylinder of a multi cylinder heavy-duty compression ignition engine, which operates at a compression ratio of 17:1 and an engine speed of 1038 rev/min. Two different injection strategies viz., late injection (LI), and early pilot injection (EP) are investigated to understand their impact on combustion and performance of the engine. Renormalized group (RNG) k-ε model is used to describe in-cylinder turbulence and KH RT model is used to simulate the fuel spray breakup. The developed CFD methodology is validated against relevant experimental data under a wide range of operating conditions for each injection strategy. The developed CFD methodology was found to capture the engine combustion behavior quite well. Based on the validated CFD model, the differences in the progress of combustion event for the two injection strategies is highlighted. It was found that a larger pilot fuel mass fraction results in a steeper rise in the initial heat release rate which in turn influences the transition to mixing controlled combustion. In line with the experimental data, the study showed that the late pilot injection strategy with three injection pulses, results in higher performance compared to the other conditions.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Effect of copper content on the tensile elongation of Al–Cu–Mn–Zr alloys: Experiments and finite element simulations

Microstructures of cast aluminum alloys used in automotive engine applications often consist of intermetallic particles that can impact the tensile elongation of these alloys. Here in this paper, we investigate the effect of intermetallic grain boundary particles on tensile elongation by fabricating a series of alloys with Cu content varying between 6.0 - 9.0 wt% in cast Al–Cu–Mn–Zr (ACMZ) type compositions. The tensile elongation of as-aged ACMZ alloys decreases monotonically with increase in Cu content. While the microstructure within the grains and yield stress of the alloy remains invariant with Cu content, the decrease in tensile elongation correlates well with increase in the size and volume fraction of grain boundary particles. Microstructural observations are combined with finite element simulations to explain the trend in tensile elongation with changing Cu content. Crack initiation is found to occur by brittle fracture of the grain boundary particles. Increase in particle size promotes crack initiation by reduction in size dependent particle fracture strength. Lower inter-particle spacing at higher particle volume fraction further facilitates crack initiation by increasing stress within the particles caused by the interaction between stress fields of neighboring particles. Increase in particle volume fraction also accelerates crack propagation through the formation of macro shear zones in the microstructure. The increase in Cu content of cast ACMZ alloys, therefore, decreases tensile elongation by promoting both crack initiation and crack propagation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Catching the Killer: Dynamic Disorder Design Rules for Small–Molecule Organic Semiconductors

Small-molecule organic semiconductors are promising materials for applications ranging from solar cells to medical sensors. Their nearly infinite design space means that, in theory, it is possible to tailor the material to the exact specifications of a particular application. In reality; however, design rules to improve mobility (μ) remain elusive because of the complex calculations required to understand its limiters. Transient localization theory posits that charge carriers are slowed down by the collective phonon motions, called dynamic disorder, which localize charge carriers temporarily. Traditionally, a mode-by-mode analysis is performed to try and identify “killer” modes. Herein, the flaws are demonstrated with this analysis and present a streamlined simulation workflow that simplifies simulation of dynamic disorder and enables engineering of new molecular structures based on phonon dynamics. This workflow is combined with a novel visualization technique that enables per-atom insights into how μ is limited. Furthermore, this workflow is applied and analyzed to a series of -acenes and a series of BTBT-based molecules. Then design rules are identified in each series that identify possible ways to improve the μ beyond current experimental limits using phonon engineering.

36 MATERIALS SCIENCE↗