Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “program design”

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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Piecewise Linear Optimization for Public EV Charging Depots in Different Utility Environments

With the proliferation of electric vehicles (EVs), EV supply equipment technology is being pushed to increasingly higher power levels, such as extreme fast charging (XFC) at 300kW or more. As more public XFC depots are connected to electric distribution systems, utility operators will mitigate their impact with pricing schemes and programs such as demand response, demand charges, and time-varying prices. In this paper we describe an XFC management system that combines an on-site battery energy storage system and an optimization application that minimizes the cost to operate the depot in light of the utility pricing programs. We have designed the optimizer specially to use fast and simple linear programming so that it can be deployed to low-cost computing platforms. We also describe how several utility pricing schemes are integrated into a single piecewise model, reducing the engineering effort to implement the optimizer in different utility environments.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Federal Workplace Charging Program Guide

The 2015 Fixing America's Surface Transportation (FAST) Act authorizes the installation, operation, and maintenance of electric vehicle supply equipment (EVSE) for the purpose of recharging employees' privately owned vehicles (POVs) under the custody or control of the General Services Administration (GSA) or a Federal agency. It requires the collection of fees to recover the costs of installing, operating, and maintaining this equipment and imposes reporting requirements. This program guide reviews those requirements, excerpts the relevant language in Appendix A, and describes when and how fees may be required to cover costs of electricity, network costs, EVSE units, and installations in various scenarios. This program guide is designed to support Federal agencies developing and refining workplace charging programs for employee POVs. While it provides guidance and best practices, it does not replace agencywide policies or agency-specific legal counsel. It contains a roadmap for agency workplace charging programs and defines roles and responsibilities. This guide explains how to determine the number of POVs likely to charge at a given site and contains a sample employee survey in Appendix B. It reviews EVSE planning, including unit selection and acquisition, charger location(s), accounting for available power capacity, using existing infrastructure, and funding an incentive program. It also discusses the costs associated with EVSE acquisition, installation, and network management. These costs inform the subsequently provided information, which describes how to amortize costs to determine appropriate fees for each charging session. The final two sections of this guide address aspects of ongoing program management that the facility coordinator should consider and the reporting requirements associated with the FAST Act. The insights in this guide are applicable to all agency-owned and GSA-leased buildings or facilities offering the use of EVSE or a 120-volt receptacle for the purpose of recharging an employee's POV. However, the FAST Act requirements typically do not apply to any building or facility operated and maintained by a third-party vendor offering the use of EVSE as part of a commercial building lease unless the agency is managing the station and/or energy on behalf of the building and collecting POV fees.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2015

The fourth decade of underground research at the Grimsel Test Site - what we have learned and where we go from here - 15075

At the Grimsel Test Site, NAGRA and its partners have celebrated thirty years' worth of essential contributions to the characterization of crystalline host rock, and the development and confirmation of safe geological disposal concepts. In operation since 1984, the underground research laboratory in the Swiss Alps shall not accept radioactive waste but can host experiments with radiotracers/radionuclides under strictly controlled conditions. The strong drive for international cooperation at the Grimsel Test Site is reflected in the more than two dozen organizations and research institutes from twelve countries and the European Union which have participated in the research program to date. The program has been designed dynamically to always mirror the current requirements of national programs for the long-term management of radioactive waste, as well as attempt to anticipate the next steps. Early work featured the development of methodologies for formation characterization. Then followed a period concentrating on performance assessment issues, before radionuclide migration and barriers were investigated intensely. The past 15 years have been dominated by engineering demonstration experiments. The research conducted at the Grimsel Test Site has complemented laboratory experiments, surface investigations and numerical modelling studies through the bridging of different scales and drawing off links between laboratory setups and natural analogues. The crystalline rock formations of the Aar Massif have provided an opportunity to do experiments in environments similar to those of future repositories. The facility also serves as a platform for continual knowledge transfer between generations of scientists and fosters synergies among disciplines. However, considering the ambitious schedule for repository implementation in several continuous, one may ask whether the era of generic underground rock laboratories is approaching its end. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Development of the electron cooling simulation program for JLEIC

In the JLab Electron Ion Collider (JLEIC) project the traditional electron cooling technique is used to reduce the ion beam emittance at the booster ring, and to compensate the intrabeam scattering effect and maintain the ion beam emittance during collision at the collider ring. A new electron cooling process simulation program has been developed to fulfill the requirements of the JLEIC electron cooler design. The new program allows the users to calculate the electron cooling rate and simulate the cooling process with either DC or bunched electron beam to cool either coasting or bunched ion beam. It has been benchmarked with BETACOOL in aspect of accuracy and efficiency. In typical electron cooling process of JLEIC, the two programs agree very well and we have seen a significant improvement of computational speed using the new one. Being adaptive to the modern multicore hardware makes it possible to further enhance the efficiency for computationally intensive problems. The new program is being actively used in the electron cooling study and cooler design for JLEIC. We will present our models and some simulation results in this paper.

Zhang, He↗
DOE OSTI2024

Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity

The new LOGKPREDICT program integrates HostDesigner molecular design software with the machine learning (ML) program Chemprop. By supplying HostDesigner with predicted log K values, LOGKPREDICT enhances the computer-aided molecular design process by ranking ligands directly by metal–ligand binding strength. Harnessing reliable experimental data from a historic National Institute of Standards and Technology (NIST) database and data from the International Union of Pure and Applied Chemistry (IUPAC), we train message passing neural net algorithms. The multi-metal NIST-based ML model has a root mean square error (RMSE) of 0.629 ± 0.044 (R 2 of 0.960 ± 0.006), while two versions of lanthanide-only IUPAC-based ML models have, respectively, RMSE of 0.764 ± 0.073 (R 2 of 0.976 ± 0.005) and 0.757 ± 0.071 (R 2 of 0.959 ± 0.007). For relative log K predictions on an out-of-sample set of six ligands, demonstrating metal ion selectivity, the RMSE value reaches a commendably low 0.25. Here we showcase the use of LOGKPREDICT in identifying ligands with high selectivity for lanthanides in aqueous solutions, a finding supported by recent experimental evidence. We also predict new ligands yet to be verified experimentally. Therefore, our ML models implemented through LOGKPREDICT and interfaced with the ligand design software HostDesigner pave the way for designing new ligands with predetermined selectivity for competing metal ions in an aqueous solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

SU-E-T-419: Workflow and FMEA in a New Proton Therapy (PT) Facility

Purpose: Workflow is an important component in the operational planning of a new proton facility. By integrating the concept of failure mode and effect analysis (FMEA) and traditional QA requirements, a workflow for a proton therapy treatment course is set up. This workflow serves as the blue print for the planning of computer hardware/software requirements and network flow. A slight modification of the workflow generates a process map(PM) for FMEA and the planning of QA program in PT. Methods: A flowchart is first developed outlining the sequence of processes involved in a PT treatment course. Each process consists of a number of sub-processes to encompass a broad scope of treatment and QA procedures. For each subprocess, the personnel involved, the equipment needed and the computer hardware/software as well as network requirements are defined by a team of clinical staff, administrators and IT personnel. Results: Eleven intermediate processes with a total of 70 sub-processes involved in a PT treatment course are identified. The number of sub-processes varies, ranging from 2-12. The sub-processes within each process are used for the operational planning. For example, in the CT-Sim process, there are 12 sub-processes: three involve data entry/retrieval from a record-and-verify system, two controlled by the CT computer, two require department/hospital network, and the other five are setup procedures. IT then decides the number of computers needed and the software and network requirement. By removing the traditional QA procedures from the workflow, a PM is generated for FMEA analysis to design a QA program for PT. Conclusion: Significant efforts are involved in the development of the workflow in a PT treatment course. Our hybrid model of combining FMEA and traditional QA program serves a duo purpose of efficient operational planning and designing of a QA program in PT.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2018

The DUNE Far Detector Interim Design Report, Volume 3: Dual-Phase Module

The DUNE IDR describes the proposed physics program and technical designs of the DUNE far detector modules in preparation for the full TDR to be published in 2019. It is intended as an intermediate milestone on the path to a full TDR, justifying the technical choices that flow down from the high-level physics goals through requirements at all levels of the Project. These design choices will enable the DUNE experiment to make the ground-breaking discoveries that will help to answer fundamental physics questions. Volume 3 describes the dual-phase module's subsystems, the technical coordination required for its design, construction, installation, and integration, and its organizational structure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

The DUNE Far Detector Interim Design Report, Volume 2: Single-Phase Module

The DUNE IDR describes the proposed physics program and technical designs of the DUNE far detector modules in preparation for the full TDR to be published in 2019. It is intended as an intermediate milestone on the path to a full TDR, justifying the technical choices that flow down from the high-level physics goals through requirements at all levels of the Project. These design choices will enable the DUNE experiment to make the ground-breaking discoveries that will help to answer fundamental physics questions. Volume 2 describes the single-phase module's subsystems, the technical coordination required for its design, construction, installation, and integration, and its organizational structure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

The DUNE Far Detector Interim Design Report, Volume 2: Single-Phase Module

The DUNE IDR describes the proposed physics program and technical designs of the DUNE far detector modules in preparation for the full TDR to be published in 2019. It is intended as an intermediate milestone on the path to a full TDR, justifying the technical choices that flow down from the high-level physics goals through requirements at all levels of the Project. These design choices will enable the DUNE experiment to make the ground-breaking discoveries that will help to answer fundamental physics questions. Volume 2 describes the single-phase module's subsystems, the technical coordination required for its design, construction, installation, and integration, and its organizational structure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Energy Efficient Clothes Dryer with IR Heating and Electrostatic Precipitator

The project goal was to develop a revolutionary energy saving technology for residential clothes drying. The team developed an IR (infrared) heating system and NESP (Nebulizer and Electro-Static Precipitator) for integration into a ventless clothes dryer. The proposed technology addresses two of the major inefficiencies in current electric vented dryers by providing effective energy transfer for the removal of the water and recapture of the vapor latent heat. The IR heaters operating in the mid wave (2.5-10um) are very efficient as they target the 3-micron peak absorption of the water molecule. This allows direct energy absorption, unlike conventional element heaters where heat is transferred by convection. The low power NESP removes water vapor from the exhausted stream and recaptures the latent heat in the ESP (Electro-Static Precipitator) exchanger section. This allows the warm dry air to be recirculated back into the drum for additional efficiency savings. The remaining majority of the dryer hardware stays the same. Summing the efficiency gain from the two subcomponents we anticipated the EF (Efficiency Factor) to exceed the goal of 4.04. EF is obtained by dividing the weight (lbs) of water removed by the energy (kWhr) used, where the test load size is 8.45 lbs of bone dry clothing wetted to 57.5% or 4.8lbs of water, and dried to a remaining moisture content of 2.5-5%. Additional benefits include not having to recondition (heat or cool) the large amounts of make-up air to replace the air exhausted by a vented dryer. It was anticipated that the NESP/heat exchanger would be the most challenging and highest risk element in the program. Therefore, the team focused their efforts during Phase 1 of the program on the design, construction, testing, and optimization of the NESP/heat exchanger. At the end Phase 1, the team compared the performance of the NESP/heat exchanger with the system level requirements and made a Go/No-Go decision on proceeding with the second portion of the program. Phase 2 of the program was structured to develop the IR heating system and then integrate it and the NESP/heat exchanger into a residential clothes dryer prototype for final testing. The proposed technology utilizes heat recovery which is known to have the biggest impact on dryer efficiency. The two current mainstream recovery approaches are air to air exchangers and heat pump condenser systems. Air to air exchanges can be very efficient but require large surface areas which are prone to fouling from uncaptured lint. Dryers based on heat pump condenser recovery systems have shown efficiency improvements of 20–60% and are commercially available. The issue with a heat pump condenser approach is the added cost, as typical prices are twice that of standard vented dryers and they are only available in small to medium capacities. The energy factor (EF) for these systems is 5.50 to 6.88 pounds/kWh compared to conventional dryers at 2.75 to 3.67 pounds/kWh. The efficiency improvements for the proposed technology come from the use of IR heating and the NESP. As the concept is in its infancy, and these improvements were difficult to predict without experimental data, assumptions were made based on available literature. IR radiant drying times, when compared to convection, are typically 30% less. This is a result of the fact that radiant energy heats directly and is absorbed at and below the surface, unlike convection heating, that must conduct the heat through the boundary film of air at the clothes surface and rely on wicking of the moisture to the surface. The second area of improvement comes from the NESP. The NESP operation is as follows: 1. Highly charged, micron sized, droplets of water are injected into the dryer exhaust by the Nebulizer. 2. These charged droplets attract water molecules and continue to grow in size, until losing their charge. During this process, latent heat is rejected back into the air stream. 3. The large droplets enter the ESP, where they are recharged and drawn to the ESP wall, to be extracted at the bottom of the ESP. The warm dry air is then recirculated back into the dryer. The proposed technology, at the time of the proposal submission was estimated to have an EF of 4.79. At program completion we have designed, built, tested, integrated and optimized the proposed technologies into a prototype “high efficiency” residential clothes dryer. Testing of the integrated prototype dryer provided insight into the technical effectiveness and economic feasibility of the proposed technologies. The program has the potential of greatly impacting energy savings. The predicted EF of the proposed technology is 4.79, yielding an energy savings of 42% when compared to conventional electric vented dryers. Given there are approximately 84 million dryers in the US consuming ~64 billion kWh per year, a net savings of 27 billion kWh per year or 0.092 quads could be realized. Since the dryer is not vented, make up air from the room is not needed, adding an additional savings of ~1kWh per load, or 23.8 billion kWh per year. In addition, it is envisioned that the proposed ESP, when successful, would potentially find applications in industrial and residential dehumidification.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

U.S. Industrial and Commercial Motor System Market Assessment Report Volume 1: Characteristics of the Installed Base

Motor systems are an integral part of our industrial and commercial facilities. They provide the motive force behind the fans, pumps, compressors, chillers, and conveyors in these facilities. Given their centrality to any facility’s operations, they are a critical energy end use to understand, particularly when developing technologies and policies to meet sustainability goals, improve productivity, and enhance resilience. In the late 1990s, the U.S. Department of Energy (DOE) conducted two seminal studies to better understand the installed stock and energy savings opportunities of industrial and commercial motor systems. In the industrial sector, The United States Industrial Electric Motor Systems Market Opportunities Assessment used primary data collected through onsite assessments and led to a greater understanding of the installed base of motor systems, their characteristics, and the opportunities for energy savings (U.S. Department of Energy, 2002). Notable findings included the following: Industrial motor systems consumed 679 billion kilowatt-hours (kWh) in 1994, representing 23 percent of U.S. electricity consumption. Cost-effective energy efficiency measures could result in 62-104 billion kWh of energy savings annually. Sixty-two percent of the energy savings potential was from fan, pump, and compressor end use equipment. Nearly half of motor system electricity consumption was attributable to approximately 3,500 facilities, or 1.5 percent of U.S. manufacturing facilities. Opportunities for Energy Savings in the Residential and Commercial Sectors with High Efficiency Electric Motors provided an evaluation of the installed stock of motor driven equipment in U.S. commercial and residential buildings and opportunities for utilization of high efficiency motors and variable speed technologies (Arthur D. Little, 1999). Notable findings included the following: Commercial motor systems consumed 343 billion kWh in 1995, with refrigeration and space conditioning constituting 93 percent of the total. Cost-effective energy efficiency measures could result in 51 billion kWh of energy savings annually. Due in no small part to these seminal studies, motor system technologies and usage characteristics have changed drastically since the late 1990s. Greater awareness of cost-effective strategies for reducing motor system electricity consumption have been developed and deployed. This includes several software tools, literature, and utility and government programs promoting energy efficiency improvements in motor driven systems. Additionally, several rounds of energy efficiency standards have been enacted, resulting in improved installed motor efficiency. The cost of variable speed drives has dropped substantially, and combined with utility rebate programs, has led to their greater adoption. Further, since these results were published, the U.S. manufacturing sector has undergone a massive transformation. Due to global competition, some sectors have relocated operations overseas. Others have brought operations onshore to avail low cost and abundant natural gas. Additionally, automation and robotics have pervaded the entire sector. Consequently, these two reports likely do not represent the current state of motor driven systems in U.S. industrial and commercial facilities. As cited in recent studies, the lack of current information on motor system electricity consumption and use characteristics limits the ability to conduct analysis on energy savings potential, develop technologies to address energy and productivity gaps, and develop programs to promote energy efficiency practices and technologies for motor systems (International Energy Agency, 2007; UNIDO, 2010; McKane and Hasanbeigi, 2011; Waide and Brunner, 2011). Specifically, the lack of information affects a range of stakeholders: Governments must rely on outdated information when setting research agendas, developing policies, and designing energy efficiency programs and offerings. Utilities and energy efficiency programs cannot identify the current market needs or potential impact when designing rebate and energy efficiency programs. Electric grid planners cannot identify motor system usage characteristics when developing plans to support the resilience of the electric grid. Manufacturers of motors, motor driven equipment, and drives are hampered when developing technologies to meet the needs of their market. Motor system end users are limited in their ability to identify energy saving opportunities within their own facilities because they do not have reliable benchmark information. In response to the lack of current information and analysis on industrial and commercial motor systems, the DOE initiated an update to these two studies. Launched in 2016 and led by Lawrence Berkeley National Laboratory (LBNL), the Motor System Market Assessment (MSMA) provides an updated, more comprehensive assessment of the installed stock of motor systems in both the industrial and commercial sectors, a review of the supply chains supporting motor and drives in the U.S., and the performance improvement opportunity available from using best available technologies and maintenance and operation practices. The outcomes of the MSMA are documented in three U.S. Industrial and Commercial Motor System Market Assessment reports, with this report being the first listed: 1. Volume 1: Characteristics of the Installed Base (this report) documents the findings on the installed base of motor systems in the U.S. industrial and commercial sectors. Quantification of energy savings potential is not documented in this report but in Volume 3. 2. Volume 2: Motors and Drives Supply Chain Review reviews the state of supply chains for motors and drives installed in U.S. industrial and commercial facilities, focusing on advanced motor and drive technologies and their constituent materials. 3. Volume 3: Energy Savings Opportunity analyzes the energy performance improvement opportunity for the installed base of U.S. industrial and commercial motor systems. This report has been prepared as a reference for motor system stakeholders. It provides factual information as could be best determined by the assessment results and avoids speculating on any findings.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

THE USA’S ADVANCED REACTOR TECHNOLOGIES (ART) GRAPHITE R&D PROGRAM

The USA DOE Advanced Reactor Technologies (ART) graphite R&D program supporting HTR design is one of the longest running nuclear graphite R&D programs. Significant progress has been made in several areas of research within this extensive program including unirraidated and irradiated testing of nuclear graphite, oxidation results and modeling, fracture behavior, irradiation damage studies, and several international collaboration studies. The latest results in these research areas as well as a discussion of a new direction in nuclear graphite irradiation for the USA program will be presented. Recently, the USA made a decision to support moderate to high dose irradiation of nuclear graphite (0.5 to 15 dpa). This will provide irradiation data for graphite HTR core components up to 15 dpa for numerous nuclear graphite grades. The irradiation plan and a tentative schedule for this new irradiation direction will be presented in detail.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Designing an Optimal LSST Deep Drilling Program for Cosmology with Type Ia Supernovae

The Vera C. Rubin Observatory's Legacy Survey of Space and Time (LSST) is forecast to collect a large sample of Type Ia supernovae (SNe Ia) expected to be instrumental in unveiling the nature of dark energy. The feat, however, requires accurately measuring the two components of the Hubble diagram, distance modulus and redshift. Distance is estimated from SN Ia parameters extracted from light-curve fits, where the average quality of light curves is primarily driven by survey parameters. An optimal observing strategy is thus critical for measuring cosmological parameters with high accuracy. We present in this paper a three-stage analysis to assess the impact of the deep drilling (DD) strategy parameters on three critical aspects of the survey: redshift completeness, the number of well-measured SNe Ia, and cosmological measurements. We demonstrate that the current DD survey plans (internal LSST simulations) are characterized by a low completeness (z ~ 0.55–0.65), and irregular and low cadences (several days), which dramatically decrease the size of the well-measured SN Ia sample. We propose a method providing the number of visits required to reach higher redshifts. We use the results to design a set of optimized DD surveys for SN Ia cosmology taking full advantage of spectroscopic resources for host galaxy redshift measurements. The most accurate cosmological measurements are achieved with deep rolling surveys characterized by a high cadence (1 day), a rolling strategy (at least two seasons of observation per field), and ultradeep (z ≳ 0.8) and deep (z ≳ 0.6) fields. A deterministic scheduler including a gap recovery mechanism is critical to achieving a high-quality DD survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

TU-FG-201-12: Designing a Risk-Based Quality Assurance Program for a Newly Implemented Y-90 Microspheres Procedure

Purpose: To create a quality assurance program based upon a risk-based assessment of a newly implemented SirSpheres Y-90 procedure. Methods: A process map was created for a newly implemented SirSpheres procedure at a community hospital. The process map documented each step of this collaborative procedure, as well as the roles and responsibilities of each member. From the process map, different potential failure modes were determined as well as any current controls in place. From this list, a full failure mode and effects analysis (FMEA) was performed by grading each failure mode’s likelihood of occurrence, likelihood of detection, and potential severity. These numbers were then multiplied to compute the risk priority number (RPN) for each potential failure mode. Failure modes were then ranked based on their RPN. Additional controls were then added, with failure modes corresponding to the highest RPNs taking priority. Results: A process map was created that succinctly outlined each step in the SirSpheres procedure in its current implementation. From this, 72 potential failure modes were identified and ranked according to their associated RPN. Quality assurance controls and safety barriers were then added for failure modes associated with the highest risk being addressed first. Conclusion: A quality assurance program was created from a risk-based assessment of the SirSpheres process. Process mapping and FMEA were effective in identifying potential high-risk failure modes for this new procedure, which were prioritized for new quality assurance controls. TG 100 recommends the fault tree analysis methodology to design a comprehensive and effective QC/QM program, yet we found that by simply introducing additional safety barriers to address high RPN failure modes makes the whole process simpler and safer.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Fundamental studies of energy-and hole/electron- transfer in hydroporphyrin architectures

The long-term objective of the Bocian/Holten/Lindsey research program is to design, synthesize, and characterize tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy, and separate charge with high efficiency and in a manner compatible with current and future solar-energy conversion schemes. The synthetic tetrapyrroles include porphyrins and hydroporphyrins; the latter classes of molecules encompass analogues of the naturally occurring chlorophylls and bacteriochlorophylls (e.g., chlorins, bacteriochlorins, and their derivatives). The attainment of the goals of the research program requires the close interplay of molecular design and synthesis (Lindsey group), static and time-resolved optical spectroscopic measurements (Holten group), and electrochemical, electron paramagnetic resonance, and resonance Raman studies, as well as density functional theory calculations (Bocian Group). The proposed research encompasses four interrelated themes: (1) Determination of the rates of ground-state hole/electron transfer between (hydro)porphyrins in multipigment arrays as a function of array size, distance between components, linker type, site of linker connection, and frontier molecular orbital composition. (2) Examination of excited-state energy transfer among hydroporphyrins in multipigment arrrays, including both pairwise and non-adjacent transfer, with a chief aim to identify the relative contributions of through-space (Förster) and through-bond (Dexter) mechanisms of energy transfer, including the roles of site of linker connection and frontier molecular orbital composition. (3) Elucidation of the role of substituents in tuning the spectral and electronic properties of bacteriochlorins, with a primary aim of learning how to shift the long-wavelength absorption band deeper into the near-infrared region. (4) Continued development of the software package PhotochemCAD for spectral manipulations and calculations through the compilation of a database of spectra for naturally occurring and synthetic hydroporphyrins. The availability of such data should augment efforts in the design of light-harvesting systems where spectral coverage in the red and near-infrared regions is desired. Collectively, the proposed studies will provide fundamental insights into molecular properties, interactions, and processes relevant to the design of molecular architectures for solar-energy conversion. The accomplishment of these goals is only possible through a highly synergistic program that encompasses molecular design, synthesis, and characterization.

14 SOLAR ENERGY↗
DOE OSTI2013

Fundamental Studies of Hydroporphyrin Architectures for Solar-Energy Applications

The long-term objective of the Bocian/Holten&Kirmaier/Lindsey research program is to design, synthesize, and characterize tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy, and separate charge with high efficiency and in a manner compatible with current and future solar-energy conversion schemes. The synthetic tetrapyrroles include porphyrins and hydroporphyrins; the latter classes of molecules encompass analogues of the naturally occurring chlorophylls and bacteriochlorophylls (e.g., chlorins, bacteriochlorins, and their derivatives). The attainment of the goals of the research program requires the close interplay of molecular design and synthesis (Lindsey group), static and time-resolved optical spectroscopic measurements (Holten&Kirmaier group), and electrochemical, electron paramagnetic resonance, resonance Raman, and infrared studies, as well as density functional theory calculations (Bocian Group). The proposed research encompasses four interrelated themes: (i) Gain a deeper understanding of the spectral and electronic properties of bacteriochlorins, with a subsidiary aim of learning how to shift the long-wavelength absorption band deeper into the NIR region. Bacteriochlorins bearing diverse substituents, including annulated rings, will be prepared and examined. A set of bacteriochlorins with site-specific isotopic (13C, 2H) substitution patterns about the macrocycle perimeter will be prepared for studies of vibrational and electronic properties. (ii) Examine the underlying electronic origin of panchromatic absorption and excited-state behavior of strongly coupled rylene–tetrapyrrole arrays. The rylene constituents include a perylene-monoimide and a terrylene-monoimide. The tetrapyrroles include porphyrins (meso- or β-linked) and bacteriochlorins (β-linked). The objective is to achieve panchromatic absorption while preserving a viable, long-lived excited singlet state. (iii) Determine the rates of ground-state hole/electron transfer between (hydro)porphyrins as a function of array size, distance between components, linker type, site of linker connection, and frontier molecular orbital composition. (iv) Build upon the results of the aforementioned studies to design, synthesize, and characterize integrated architectures that incorporate a panchromatic absorber and other molecular components that that afford efficient hole/electron migration and long-lived charge separation. Such architectures will be examined on solid substrates to explore the viability of the component parts and processes under application-oriented conditions. Such architectures or successors may prove directly useful for solar-energy conversion systems. An equally important attribute is to serve as a test-bed for successful integration of the requisite properties and processes, some of which require rather weak coupling between constituents, some of which require very strong electronic interactions to elicit the desired behavior, and all of which should be tunable under molecular design control to the extent possible. Collectively, the proposed studies will provide fundamental insights into molecular properties, interactions, and processes relevant to the design of molecular architectures for solar-energy conversion. The accomplishment of these goals is only possible through a highly synergistic program that encompasses molecular design, synthesis, and in-depth characterization.

14 SOLAR ENERGY↗
DOE OSTI2024

Synergizing human expertise and AI efficiency with language model for microscopy operation and automated experiment design

With the advent of large language models (LLMs), in both the open source and proprietary domains, attention is turning to how to exploit such artificial intelligence (AI) systems in assisting complex scientific tasks, such as material synthesis, characterization, analysis and discovery. Here, we explore the utility of LLMs, particularly ChatGPT4, in combination with application program interfaces (APIs) in tasks of experimental design, programming workflows, and data analysis in scanning probe microscopy, using both in-house developed APIs and APIs given by a commercial vendor for instrument control. We find that the LLM can be especially useful in converting ideations of experimental workflows to executable code on microscope APIs. Beyond code generation, we find that the GPT4 is capable of analyzing microscopy images in a generic sense. At the same time, we find that GPT4 suffers from an inability to extend beyond basic analyses for more in-depth technical experimental design. We argue that an LLM specifically fine-tuned for individual scientific domains can potentially be a better language interface for converting scientific ideations from human experts to executable workflows. Such a synergy between human expertise and LLM efficiency in experimentation can open new doors for accelerating scientific research, enabling effective experimental protocols sharing in the scientific community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Model representations of aerosol layers transported from North America over the Atlantic Ocean during the Two-Column Aerosol Project

The ability of the Weather Research and Forecasting model with chemistry (WRF-Chem) version 3.7 and the Community Atmosphere Model version 5.3 (CAM5) in simulating profiles of aerosol properties is quantified using extensive in situ and remote sensing measurements from the Two Column Aerosol Project (TCAP) conducted during July of 2012. TCAP was supported by the U.S. Department of Energy’s Atmospheric Radiation Measurement program and was designed to obtain observations within two atmospheric columns; one fixed over Cape Cod, Massachusetts and the other several hundred kilometers over the ocean. The performance is quantified using most of the available aircraft and surface measurements during July, and two days are examined in more detail to identify the processes responsible for the observed aerosol layers. The higher resolution WRF-Chem model produced more aerosol mass in the free troposphere than the coarser resolution CAM5 model so that the fraction of aerosol optical thickness above the residual layer from WRF-Chem was more consistent with lidar measurements. We found that the free troposphere layers are likely due to mean vertical motions associated with synoptic-scale convergence that lifts aerosols from the boundary layer. The vertical displacement and the time period associated with upward transport in the troposphere depend on the strength of the synoptic system and whether relatively high boundary layer aerosol concentrations are present where convergence occurs. While a parameterization of subgrid scale convective clouds applied in WRF-Chem modulated the concentrations of aerosols aloft, it did not significantly change the overall altitude and depth of the layers.

Environmental Molecular Sciences Laboratory↗