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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Performance Characteristics of the BlueField-2 SmartNIC

High-performance computing (HPC) researchers have long envisioned scenarios where application workflows could be improved through the use of programmable processing elements embedded in the network fabric. Recently, vendors have introduced programmable Smart Network Interface Cards (SmartNICs) that enable computations to be offloaded to the edge of the network. There is great interest in both the HPC and high-performance data analytics (HPDA) communities in understanding the roles these devices may play in the data paths of upcoming systems. This paper focuses on characterizing both the networking and computing aspects of NVIDIA’s new BlueField-2 SmartNIC when used in a 100Gb/s Ethernet environment. For the networking evaluation we conducted multiple transfer experiments between processors located at the host, the SmartNIC, and a remote host. These tests illuminate how much effort is required to saturate the network and help estimate the processing headroom available on the SmartNIC during transfers. For the computing evaluation we used the stress-ng benchmark to compare the BlueField-2 to other servers and place realistic bounds on the types of offload operations that are appropriate for the hardware. Our findings from this work indicate that while the BlueField-2 provides a flexible means of processing data at the network’s edge, great care must be taken to not overwhelm the hardware. While the host can easily saturate the network link, the SmartNIC’s embedded processors may not have enough computing resources to sustain more than half the expected bandwidth when using kernel-space packet processing. From a computational perspective, encryption operations, memory operations under contention, and on-card IPC operations on the SmartNIC perform significantly better than the general-purpose servers used for comparisons in our experiments. Therefore, applications that mainly focus on these operations may be good candidates for offloading to the SmartNIC.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2017

The MERRA-2 Aerosol Reanalysis, 1980 Onward. Part II: Evaluation and Case Studies

The Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA-2) is NASA’s latest reanalysis for the satellite era (1980-present) using the Goddard Earth Observing System version 5 (GEOS-5) Earth system model. MERRA-2 provides several improvements over its predecessor (MERRA), including the inclusion of interactive aerosols for the entire period. In addition to assimilating bias-corrected Aerosol Optical Depth (AOD) from the Moderate Resolution Imaging Spectroradiometer (MODIS) on the Terra and Aqua satellites, it also includes the assimilation of bias-corrected AOD from Advanced Very High Resolution Spectroradiometer (AVHRR) instruments, Multi-angle Imaging SpectroRadiometer (MISR) AOD over bright surfaces, and ground-based Aerosol Robotic Network (AERONET) AOD. This paper is the second of a pair that summarizes our efforts to assess the quality of the MERRA-2 aerosol assimilation. In this study, we first follow previous work performed with version 1 of the MERRA Aerosol Reanalysis (MERRAero) using independent observations. The evaluation of MERRA-2 Absorption Aerosol Optical Depth (AAOD) and ultra-violet Aerosol Index (UV-AI) against the Ozone Monitoring Instrument (OMI) observations show good agreement, particularly over dusty regions where our previous efforts improved model aerosol optical properties. Next, we find that aerosol assimilation system improves the aerosol vertical structure when compared to estimates from the same version of the model without AOD assimilation. A similar conclusion is found for MERRA-2 aerosol surface fine particulate matter (PM (sub 2.5)). However, deficiencies in the forward model such as missing emissions noted during the MERRAero study still explain the MERRA-2 PM(sub 2.5) bias relative to observations over the United States. Finally, to illustrate successes and weaknesses of the AOD assimilation, we focus on the performance of the MERRA-2 aerosol system during several major aerosol events: the Mount Pinatubo eruption in 1991, a Saharan dust event and transportation over the Atlantic Ocean during April 2010, the Rim Fire of summer 2013 in California, and an extreme pollution event over China in January 2013. We conclude with a summary that points to best practices for utilizing the MERRA-2 aerosol reanalysis in future studies.

V Buchard↗
NASA NTRS2021

Predicting near-saturated hydraulic conductivity in urban soils

Pedotransfer functions (PTFs) provide point predictions of soil hydraulic properties from more readily measured soil characteristics, yet uncertainties and biases in measurement methods, sampling distributions, and boundary conditions can limit accuracy when estimating near-saturated hydraulic conductivity (K(n)). These limitations may be particularly problematic in understudied urban landscapes that often contain altered hydraulic properties. To better treat deficiencies in PTF performance, we addressed three objectives, which were to: 1) develop PTFs to predict urban K(n), 2) assess bulk density and coarse fragments as explanatory variables; and 3) evaluate the predictive capability of these PTFs by comparing their output to measured hydraulic conductivity values from three other studies of urban soil hydraulics. We used artificial neural networks (ANN) and random forest (RF) approaches to predict urban K(n), with the training dataset including 307 tension infiltrometer tests and other measurements drawn from urban soil assessments in 11 U.S. cities. The PTFs utilized a hierarchy of inputs, starting with percentage sand, silt, clay, and then adding percentage coarse fragments and bulk density. The ANN models performed similar to the RF models, and all models exhibited similar or better predictive performance as models results collected from published articles. The inclusion of bulk density or coarse fragments did not improve accuracy over soil texture alone. Possible reasons for this result include low correlation between K(n) and bulk density and the exclusion of large voids during flow measurements with tension infiltrometers. The models have been made available as an open-source software package to encourage adoption by users working in urban systems.

Jinshi Jian↗
NASA NTRS2022

Developing High Performance Space Networking Capabilities for the International Space Station and Beyond

A performance optimized implementation of Delay Tolerant Networking (DTN) with the capacity of gigabit-per second rates is developed for the International Space Station (ISS) and missions demanding large amounts of communications bandwidth. An overview of the High-rate Delay Tolerant Networking (HDTN) architecture and support for different convergence layers is provided. This paper then presents an overview of the testing and integration efforts to evaluate interoperability and capability in relevant environments. The first was interoperability testing with DTN Marshall Enterprise (DTNME) which resulted in near-gigabit per second data rates. This was followed by ISS emulation testing with the Software Development and Integration Laboratory (SDIL) at the Lyndon B. Johnson Space Center (JSC) and local testing based on the ISS DTN network topology. The local tests resulted in the discovery of potential sources of performance loss in the network and demonstrated near-gigabit rates between HDTN and DTNME.

Daniel Raible↗
DOE OSTI2021

Adaptive behavior and different thermal experiences of real people: A Bayesian neural network approach to thermal preference prediction and classification

Various observed and unquantifiable factors affect the thermal comfort of occupants in indoor environments and can lead to high uncertainty in the prediction and classification of their thermal preferences. The behavioral adaptation of occupants, by operating window systems for example, changes their thermal experience and expectations and therefore contributes to even higher prediction uncertainty. In this study, we applied a Bayesian neural network (BNN) algorithm to build a predictive model for occupant thermal preference using the ASHRAE Global Thermal Comfort Database II. The Bayesian method allows us to synthesize prior knowledge and available measurements into a unified modeling framework. It also offers a way to express and quantify uncertainty. Here we have performed a systematic study to test the efficiency and robustness of different BNN model configurations. In this study, the results show that the BNN model outperforms conventional thermal comfort models such as Predicted Mean Vote (PMV) and adaptive comfort model. The BNN model tends to produce more confident “prefer cooler” predictions with high possibility and low uncertainty. In contrast, the BNN model produces less certain predictions for “prefer no change” and “prefer warmer” across all occupants. Our findings suggest that linking occupants’ subjective evaluation measures and window opening/closing behavior to thermal comfort modeling effectively improves predictive performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Quantum-assisted associative adversarial network: applying quantum annealing in deep learning

Abstract Generative models have the capacity to model and generate new examples from a dataset and have an increasingly diverse set of applications driven by commercial and academic interest. In this work, we present an algorithm for learning a latent variable generative model via generative adversarial learning where the canonical uniform noise input is replaced by samples from a graphical model. This graphical model is learned by a Boltzmann machine which learns low-dimensional feature representation of data extracted by the discriminator. A quantum processor can be used to sample from the model to train the Boltzmann machine. This novel hybrid quantum-classical algorithm joins a growing family of algorithms that use a quantum processor sampling subroutine in deep learning, and provides a scalable framework to test the advantages of quantum-assisted learning. For the latent space model, fully connected, symmetric bipartite and Chimera graph topologies are compared on a reduced stochastically binarized MNIST dataset, for both classical and quantum sampling methods. The quantum-assisted associative adversarial network successfully learns a generative model of the MNIST dataset for all topologies. Evaluated using the Fréchet inception distance and inception score, the quantum and classical versions of the algorithm are found to have equivalent performance for learning an implicit generative model of the MNIST dataset. Classical sampling is used to demonstrate the algorithm on the LSUN bedrooms dataset, indicating scalability to larger and color datasets. Though the quantum processor used here is a quantum annealer, the algorithm is general enough such that any quantum processor, such as gate model quantum computers, may be substituted as a sampler.

Wilson, Max (ORCID:0000000207983391)↗
DOE OSTI2021

A Benchmark to Test Generalization Capabilities of Deep Learning Methods to Classify Severe Convective Storms in a Changing Climate

Abstract This is a test case study assessing the ability of deep learning methods to generalize to a future climate (end of 21st century) when trained to classify thunderstorms in model output representative of the present‐day climate. A convolutional neural network (CNN) was trained to classify strongly rotating thunderstorms from a current climate created using the Weather Research and Forecasting model at high‐resolution, then evaluated against thunderstorms from a future climate and found to perform with skill and comparatively in both climates. Despite training with labels derived from a threshold value of a severe thunderstorm diagnostic (updraft helicity), which was not used as an input attribute, the CNN learned physical characteristics of organized convection and environments that are not captured by the diagnostic heuristic. Physical features were not prescribed but rather learned from the data, such as the importance of dry air at mid‐levels for intense thunderstorm development when low‐level moisture is present (i.e., convective available potential energy). Explanation techniques also revealed that thunderstorms classified as strongly rotating are associated with learned rotation signatures. Results show that the creation of synthetic data with ground truth is a viable alternative to human‐labeled data and that a CNN is able to generalize a target using learned features that would be difficult to encode due to spatial complexity. Most importantly, results from this study show that deep learning is capable of generalizing to future climate extremes and can exhibit out‐of‐sample robustness with hyperparameter tuning in certain applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Forced Component Estimation Statistical Method Intercomparison Project (ForceSMIP)

Anthropogenic climate change is unfolding rapidly, yet its regional manifestation can be obscured by internal variability. A primary goal of climate science is to identify the externally forced climate response from among the noise of internal variability. Separating the forced response from internal variability can be addressed in climate models by using a large ensemble to average over different possible realizations of internal variability. However, with only one realization of the real world, it is a major challenge to isolate the forced response directly in observations. In the Forced Component Estimation Statistical Method Intercomparison Project (ForceSMIP), contributors used existing and newly developed statistical and machine learning methods to estimate the forced response over 1950–2022 within individual realizations of the climate system. Participants used neural networks, linear inverse models, fingerprinting methods, and low-frequency component analysis, among other approaches. These methods were trained using large ensembles from multiple climate models and then applied to observations. Here, we evaluate method performance within large ensembles and investigate the estimates of the forced response in observations. Our results show that many different types of methods are skillful for estimating the forced response in climate models, though the relative skill of individual methods varies depending on the variable and evaluation metric. Methods with comparable skill in models can give a wide range of estimates of the forced response pattern in observations, illustrating the epistemic uncertainty in forced response estimates. ForceSMIP gives new insights into the forced response in observations, its uncertainty, and methods for its estimation.

Climate attribution↗
DOE OSTI2025

Comprehensive Neural Posterior Estimation for Galaxy-Galaxy Strong Lensing

We present a deep learning model based on neural posterior estimation (NPE) for comprehensive extraction of astrophysical parameters from galaxy-scale strong gravitational lenses. The unprecedentedly large amount of galaxy-scale strong lenses expected in future cosmological surveys (${\cal O}(10^5)$) promises to enable valuable statistical constraints in various studies ranging from galaxy formation to the nature of dark matter, but it also poses a significant challenge for traditional modelling pipelines. To this end, our automated model includes several new, state-of-the-art features and approaches leveraging the framework of simulation-based inference (SBI). We infer a total of 20 parameters describing the mass and light profiles of both lens and source galaxies, using simulated raw multi-band data modelled under noise and observing conditions expected by the Legacy Survey of Space and Time (LSST), with its summary statistics generated by a residual network. We examine the efficacy of multi-band data in extracting nearly 20 model parameters simultaneous from strong lensing images including lens light. Finally, We perform a comprehensive set of diagnostics for SBI models, evaluating the model's prediction accuracy, stability, and uncertainty quantification.

Zhao, Roy J. [Chicago U., KICP]↗
NASA NTRS1993

Developing scheduling benchmark tests for the Space Network

A set of benchmark tests were developed to analyze and measure Space Network scheduling characteristics and to assess the potential benefits of a proposed flexible scheduling concept. This paper discusses the role of the benchmark tests in evaluating alternative flexible scheduling approaches and defines a set of performance measurements. The paper describes the rationale for the benchmark tests as well as the benchmark components, which include models of the Tracking and Data Relay Satellite (TDRS), mission spacecraft, their orbital data, and flexible requests for communication services. Parameters which vary in the tests address the degree of request flexibility, the request resource load, and the number of events to schedule. Test results are evaluated based on time to process and schedule quality. Preliminary results and lessons learned are addressed.

Moe, Karen L.↗
NASA NTRS1995

NASAwide electronic publishing system: Electronic printing and duplicating, stage-2 evaluation report (GSFC)

The NASA Scientific and Technical Information Office was assigned the responsibility to continue with the expansion of the NASAwide networked electronic duplicating effort by including the Goddard Space Flight Center (GSFC) as an additional node to the existing configuration of networked electronic duplicating systems within NASA. The subject of this report is the evaluation of a networked electronic duplicating system which meets the duplicating requirements and expands electronic publishing capabilities without increasing current operating costs. This report continues the evaluation reported in 'NASA Electronic Publishing System - Electronic Printing and Duplicating Evaluation Report' (NASA TM-106242) and 'NASA Electronic Publishing System - Stage 1 Evaluation Report' (NASA TM-106510). This report differs from the previous reports through the inclusion of an external networked desktop editing, archival, and publishing functionality which did not exist with the previous networked electronic duplicating system. Additionally, a two-phase approach to the evaluation was undertaken; the first was a paper study justifying a 90-day, on-site evaluation, and the second phase was to validate, during the 90-day evaluation, the cost benefits and productivity increases that could be achieved in an operational mode. A benchmark of the functionality of the networked electronic publishing system and external networked desktop editing, archival, and publishing system was performed under a simulated daily production environment. This report can be used to guide others in determining the most cost effective duplicating/publishing alternative through the use of cost/benefit analysis and return on investment techniques. A treatise on the use of these techniques can be found by referring to 'NASA Electronic Publishing System -Cost/Benefit Methodology' (NASA TM-106662).

Tuey, Richard C.↗
NASA NTRS2022

Microstructure Segmentation With Deep Learning Encoders Pre-Trained on a Large Microscopy Dataset

This study examined the improvement of microscopy segmentation intersection over union accuracy by transfer learning from a large dataset of microscopy images called MicroNet. Many neural network encoder architectures were trained on over 100,000 labeled microscopy images from 54 material classes. These pre-trained encoders were then embedded into multiple segmentation architectures including UNet and DeepLabV3+ to evaluate segmentation performance on created benchmark microscopy datasets. Compared to ImageNet pre-training, models pre-trained on MicroNet generalized better to out-of-distribution micrographs taken under different imaging and sample conditions and were more accurate with less training data. When training with only a single Ni-superalloy image, pre-training on MicroNet produced a 72.2% reduction in relative intersection over union error. These results suggest that transfer learning from large in-domain datasets generate models with learned feature representations that are more useful for downstream tasks and will likely improve any microscopy image analysis technique that can leverage pre-trained encoders.

machine learning↗
DOE OSTI2024

Solar Energy Technical Publications Catalog: Solar Thermal Technology

The research and development described in these documents was conducted within the U.S . Department of Energy's (DOE) Solar Thermal Technology Program. The goal of this program is to advance the engineering and scientific understanding of solar thermal technology and to establish the technology base from which private industry can develop solar thermal power production options for introduction into the competitive energy market. Solar thermal technology concentrates the solar flux using tracking mirrors or lenses onto a receiver where the solar energy is absorbed as heat and converted into electricity or incorporated into products as process heat. The two primary solar thermal technologies, central receivers and distributed receivers, employ various point and line-focus optics to concentrate sunlight. Current central receiver systems use fields of heliostats (two-axis tracking mirrors) to focus the sun's radiant energy onto a single, tower- mounted receiver. Point focus concentrators up to 17 meters in diameter track the sun in two axes and use parabolic dish mirrors or Fresnel lenses to focus radiant energy onto a receiver. Troughs and bowls are line-focus tracking reflectors that concentrate sunlight onto receiver tubes along their focal lines. Concentrating collector modules can be used alone or in a multimodule system. The concentrated radiant energy absorbed by the solar thermal receiver is transported to the conversion process by a circulating work fluid. Receiver temperatures range from l00 degrees C in low-temperature troughs to over 1500 degrees C in dish and central receiver systems. The Solar Thermal Technology Program is directing efforts to advance and improve each system concept through solar thermal materials, components, and subsystems research and development and by testing and evaluation. These efforts are carried out with the technical direction of DOE and its network of field laboratories that works with private industry. Together they have established a comprehensive, goal-directed program to improve performance and provide technically proven options for eventual incorporation into the nation's energy supply. To successfully contribute to an adequate energy supply at reasonable cost, solar thermal energy must be economically competitive with a variety of other energy sources. The Solar Thermal Technology Program has developed components and system-level performance targets as quantitative program goals. These targets are used in planning research and development activities, measuring progress, assessing alternative technology options, and developing optimal components. These targets are pursued vigorously to ensure a successful program. This catalog represents part of an effort to provide information on publications about solar thermal research and development activities conducted by DOE's laboratories. Publications listed include technical and research reports and special publications. The following national laboratories are represented in this edition: Sandia National Laboratories, Solar Energy Research Institute, Jet Propulsion Laboratory. This catalog is a product of the DOE Solar Technical Information Program, which is dedicated to providing information to scientific and industrial users in ways most convenient and useful to them. This catalog focuses on solar thermal technologies, and its purpose is to keep the scientific and industrial communities informed of the latest developments in federally sponsored research in this technology.

140000* -- Solar Energy↗
DOE OSTI2023

A Fast and Scalable Genetic Algorithm-Based Approach for Planning of Microgrids in Distribution Networks

As a result of climate change, extreme weather events are occurring more frequently and with increasing impact. This trend poses a significant challenge for distribution utilities and system operators to ensure that there is uninterrupted power supply to critical loads in their networks; thus, the level of proactive preparation of the distribution system to be able to handle severe impacts of extreme weather events represents the system's resilience. One method that distribution system planners can use to prepare for future extreme events is to plan multiple microgrids which can use local generation as much as possible to supply critical loads. But partitioning an existing distribution system such that multiple feasible islands are planned and which are capable of supporting critical loads is still challenging for distribution systems - first, because of the size of the network graph partitioning problem and, second, because of the difficulty in properly formulating the desired attributes of such islands or microgrids. Therefore, this paper presents a genetic algorithm based approach that facilitates incorporating multiple objectives for grid partitioning by formulating two types of problems - node allocation and edge elimination - and it considers multiple topological and resilience-enhancing objectives. The performance of the proposed genetic algorithm-based approach is numerically evaluated on multiple test systems as well as on a real distribution feeder in Colorado, United States.

genetic algorithm↗
DOE OSTI2020

Power System Event Classification and Localization Using a Convolutional Neural Network

Detection and timely identification of power system disturbances are essential for situation awareness and reliable electricity grid operation. Because records of actual events in the system are limited, ensemble simulation-based events are needed to provide adequate data for building event-detection models through deep learning; e.g., a convolutional neural network (CNN). An ensemble numerical simulation-based training data set have been generated through dynamic simulations performed on the Polish system with various types of faults in different locations. Such data augmentation is proven to be able to provide adequate data for deep learning. The synchronous generators’ frequency signals are used and encoded into images for developing and evaluating CNN models for classification of fault types and locations. With a time-domain stacked image set as the benchmark, two different time-series encoding approaches, i.e., wavelet decomposition-based frequency-domain stacking and polar coordinate system-based Gramian Angular Field (GAF) stacking, are also adopted to evaluate and compare the CNN model performance and applicability. The various encoding approaches are suitable for different fault types and spatial zonation. With optimized settings of the developed CNN models, the classification and localization accuracies can go beyond 84 and 91%, respectively.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Milestone M6 Report: Reducing Excess Data Movement Part 1

This is the second in a sequence of three Hardware Evaluation milestones that provide insight into the following questions: What are the sources of excess data movement across all levels of the memory hierarchy, going out to the network fabric? What can be done at various levels of the hardware/software hierarchy to reduce excess data movement? How does reduced data movement track application performance? The results of this study can be used to suggest where the DOE supercomputing facilities, working with their hardware vendors, can optimize aspects of the system to reduce excess data movement. Quantitative analysis will also benefit systems software and applications to optimize caching and data layout strategies. Another potential avenue is to answer cost-benefit questions, such as those involving memory capacity versus latency and bandwidth. This milestone focuses on techniques to reduce data movement, quantitatively evaluates the efficacy of the techniques in accomplishing that goal, and measures how performance tracks data movement reduction. We study a small collection of benchmarks and proxy mini-apps that run on pre-exascale GPUs and on the Accelsim GPU simulator. Our approach has two thrusts: to measure advanced data movement reduction directives and techniques on the newest available GPUs, and to evaluate our benchmark set on simulated GPUs configured with architectural refinements to reduce data movement.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2006

Single- and Multiple-Objective Optimization with Differential Evolution and Neural Networks

Genetic and evolutionary algorithms have been applied to solve numerous problems in engineering design where they have been used primarily as optimization procedures. These methods have an advantage over conventional gradient-based search procedures became they are capable of finding global optima of multi-modal functions and searching design spaces with disjoint feasible regions. They are also robust in the presence of noisy data. Another desirable feature of these methods is that they can efficiently use distributed and parallel computing resources since multiple function evaluations (flow simulations in aerodynamics design) can be performed simultaneously and independently on ultiple processors. For these reasons genetic and evolutionary algorithms are being used more frequently in design optimization. Examples include airfoil and wing design and compressor and turbine airfoil design. They are also finding increasing use in multiple-objective and multidisciplinary optimization. This lecture will focus on an evolutionary method that is a relatively new member to the general class of evolutionary methods called differential evolution (DE). This method is easy to use and program and it requires relatively few user-specified constants. These constants are easily determined for a wide class of problems. Fine-tuning the constants will off course yield the solution to the optimization problem at hand more rapidly. DE can be efficiently implemented on parallel computers and can be used for continuous, discrete and mixed discrete/continuous optimization problems. It does not require the objective function to be continuous and is noise tolerant. DE and applications to single and multiple-objective optimization will be included in the presentation and lecture notes. A method for aerodynamic design optimization that is based on neural networks will also be included as a part of this lecture. The method offers advantages over traditional optimization methods. It is more flexible than other methods in dealing with design in the context of both steady and unsteady flows, partial and complete data sets, combined experimental and numerical data, inclusion of various constraints and rules of thumb, and other issues that characterize the aerodynamic design process. Neural networks provide a natural framework within which a succession of numerical solutions of increasing fidelity, incorporating more realistic flow physics, can be represented and utilized for optimization. Neural networks also offer an excellent framework for multiple-objective and multi-disciplinary design optimization. Simulation tools from various disciplines can be integrated within this framework and rapid trade-off studies involving one or many disciplines can be performed. The prospect of combining neural network based optimization methods and evolutionary algorithms to obtain a hybrid method with the best properties of both methods will be included in this presentation. Achieving solution diversity and accurate convergence to the exact Pareto front in multiple objective optimization usually requires a significant computational effort with evolutionary algorithms. In this lecture we will also explore the possibility of using neural networks to obtain estimates of the Pareto optimal front using non-dominated solutions generated by DE as training data. Neural network estimators have the potential advantage of reducing the number of function evaluations required to obtain solution accuracy and diversity, thus reducing cost to design.

Rai, Man Mohan↗
DOE OSTI2025

Study of self-assembly behavior and ionic conductivity of conjugated liquid crystals with T-shaped facial-polyphilic structure

The unique self-assembly of liquid crystals (LCs), combined with their potential application as organic semiconductors, has become a focus of recent research. Here, a joint experimental and computational study of the self-assembly and ionic conduction was carried out on a series of T-shaped conjugated LCs consisting of three incompatible components. By extending the EOn side-chain length, several experimental evaluations confirmed a decrease of the order-disorder transition temperature, while coarse-grained simulations revealed a structural evolution from a smectic phase to a columnar phase. Ionic conductivity of these molecules was achieved by adding Li salt, leading to a maximum conductivity of 1.1 × 10 −3 siemens per centimeter observed at 120°C. All-atom simulations were performed to examine the Li-ion solvation environment and to evaluate the intrachain and interchain Li-ion hopping mechanisms. The molecule with a long EOn side chain was found to generate a densely distributed network of Li-ion solvation sites, which can facilitate effective interchain hopping to promote ion transport.

Liu, Ziwei [Cornell Univ., Ithaca, NY (United Stat↗